Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:38:49 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: ./RbCaF3.save/ file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 31 9 1571 773 127 Max 50 32 10 1574 794 132 Sum 1781 1117 341 56619 28353 4625 bravais-lattice index = 14 lattice parameter (alat) = 8.3998 a.u. unit-cell volume = 592.6684 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.399832 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Ca 10.00 40.07800 Ca( 1.00) Rb 9.00 85.46780 Rb( 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= 276 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036232 k( 2) = ( 0.0000000 0.0138889 -0.0000000), wk = 0.0036232 k( 3) = ( 0.0000000 0.0277778 -0.0000000), wk = 0.0036232 k( 4) = ( 0.0000000 0.0416667 -0.0000000), wk = 0.0036232 k( 5) = ( 0.0000000 0.0555556 -0.0000000), wk = 0.0036232 k( 6) = ( 0.0000000 0.0694444 -0.0000000), wk = 0.0036232 k( 7) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0036232 k( 8) = ( 0.0000000 0.0972222 -0.0000000), wk = 0.0036232 k( 9) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0036232 k( 10) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0036232 k( 11) = ( 0.0000000 0.1388889 -0.0000000), wk = 0.0036232 k( 12) = ( 0.0000000 0.1527778 -0.0000000), wk = 0.0036232 k( 13) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0036232 k( 14) = ( 0.0000000 0.1805556 -0.0000000), wk = 0.0036232 k( 15) = ( 0.0000000 0.1944444 -0.0000000), wk = 0.0036232 k( 16) = ( 0.0000000 0.2083333 -0.0000000), wk = 0.0036232 k( 17) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0036232 k( 18) = ( 0.0000000 0.2361111 -0.0000000), wk = 0.0036232 k( 19) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0036232 k( 20) = ( 0.0000000 0.2638889 -0.0000000), wk = 0.0036232 k( 21) = ( 0.0000000 0.2777778 -0.0000000), wk = 0.0036232 k( 22) = ( 0.0000000 0.2916667 -0.0000000), wk = 0.0036232 k( 23) = ( 0.0000000 0.3055556 -0.0000000), wk = 0.0036232 k( 24) = ( 0.0000000 0.3194444 -0.0000000), wk = 0.0036232 k( 25) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0036232 k( 26) = ( 0.0000000 0.3472222 -0.0000000), wk = 0.0036232 k( 27) = ( 0.0000000 0.3611111 -0.0000000), wk = 0.0036232 k( 28) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0036232 k( 29) = ( 0.0000000 0.3888889 -0.0000000), wk = 0.0036232 k( 30) = ( 0.0000000 0.4027778 -0.0000000), wk = 0.0036232 k( 31) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0036232 k( 32) = ( 0.0000000 0.4305556 -0.0000000), wk = 0.0036232 k( 33) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0036232 k( 34) = ( 0.0000000 0.4583333 -0.0000000), wk = 0.0036232 k( 35) = ( 0.0000000 0.4722222 -0.0000000), wk = 0.0036232 k( 36) = ( 0.0000000 0.4861111 -0.0000000), wk = 0.0036232 k( 37) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0036232 k( 38) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0036232 k( 39) = ( 0.0138889 0.5000000 -0.0000000), wk = 0.0036232 k( 40) = ( 0.0277778 0.5000000 -0.0000000), wk = 0.0036232 k( 41) = ( 0.0416667 0.5000000 -0.0000000), wk = 0.0036232 k( 42) = ( 0.0555556 0.5000000 -0.0000000), wk = 0.0036232 k( 43) = ( 0.0694444 0.5000000 -0.0000000), wk = 0.0036232 k( 44) = ( 0.0833333 0.5000000 -0.0000000), wk = 0.0036232 k( 45) = ( 0.0972222 0.5000000 -0.0000000), wk = 0.0036232 k( 46) = ( 0.1111111 0.5000000 -0.0000000), wk = 0.0036232 k( 47) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0036232 k( 48) = ( 0.1388889 0.5000000 -0.0000000), wk = 0.0036232 k( 49) = ( 0.1527778 0.5000000 -0.0000000), wk = 0.0036232 k( 50) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0036232 k( 51) = ( 0.1805556 0.5000000 -0.0000000), wk = 0.0036232 k( 52) = ( 0.1944444 0.5000000 -0.0000000), wk = 0.0036232 k( 53) = ( 0.2083333 0.5000000 -0.0000000), wk = 0.0036232 k( 54) = ( 0.2222222 0.5000000 -0.0000000), wk = 0.0036232 k( 55) = ( 0.2361111 0.5000000 -0.0000000), wk = 0.0036232 k( 56) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0036232 k( 57) = ( 0.2638889 0.5000000 -0.0000000), wk = 0.0036232 k( 58) = ( 0.2777778 0.5000000 -0.0000000), wk = 0.0036232 k( 59) = ( 0.2916667 0.5000000 -0.0000000), wk = 0.0036232 k( 60) = ( 0.3055556 0.5000000 -0.0000000), wk = 0.0036232 k( 61) = ( 0.3194444 0.5000000 -0.0000000), wk = 0.0036232 k( 62) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0036232 k( 63) = ( 0.3472222 0.5000000 -0.0000000), wk = 0.0036232 k( 64) = ( 0.3611111 0.5000000 -0.0000000), wk = 0.0036232 k( 65) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0036232 k( 66) = ( 0.3888889 0.5000000 -0.0000000), wk = 0.0036232 k( 67) = ( 0.4027778 0.5000000 -0.0000000), wk = 0.0036232 k( 68) = ( 0.4166667 0.5000000 -0.0000000), wk = 0.0036232 k( 69) = ( 0.4305556 0.5000000 -0.0000000), wk = 0.0036232 k( 70) = ( 0.4444444 0.5000000 -0.0000000), wk = 0.0036232 k( 71) = ( 0.4583333 0.5000000 -0.0000000), wk = 0.0036232 k( 72) = ( 0.4722222 0.5000000 -0.0000000), wk = 0.0036232 k( 73) = ( 0.4861111 0.5000000 -0.0000000), wk = 0.0036232 k( 74) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0036232 k( 75) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0036232 k( 76) = ( 0.4900000 0.4900000 -0.0000000), wk = 0.0036232 k( 77) = ( 0.4800000 0.4800000 -0.0000000), wk = 0.0036232 k( 78) = ( 0.4700000 0.4700000 -0.0000000), wk = 0.0036232 k( 79) = ( 0.4600000 0.4600000 -0.0000000), wk = 0.0036232 k( 80) = ( 0.4500000 0.4500000 -0.0000000), wk = 0.0036232 k( 81) = ( 0.4400000 0.4400000 -0.0000000), wk = 0.0036232 k( 82) = ( 0.4300000 0.4300000 -0.0000000), wk = 0.0036232 k( 83) = ( 0.4200000 0.4200000 -0.0000000), wk = 0.0036232 k( 84) = ( 0.4100000 0.4100000 -0.0000000), wk = 0.0036232 k( 85) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0036232 k( 86) = ( 0.3900000 0.3900000 -0.0000000), wk = 0.0036232 k( 87) = ( 0.3800000 0.3800000 -0.0000000), wk = 0.0036232 k( 88) = ( 0.3700000 0.3700000 -0.0000000), wk = 0.0036232 k( 89) = ( 0.3600000 0.3600000 -0.0000000), wk = 0.0036232 k( 90) = ( 0.3500000 0.3500000 -0.0000000), wk = 0.0036232 k( 91) = ( 0.3400000 0.3400000 -0.0000000), wk = 0.0036232 k( 92) = ( 0.3300000 0.3300000 -0.0000000), wk = 0.0036232 k( 93) = ( 0.3200000 0.3200000 -0.0000000), wk = 0.0036232 k( 94) = ( 0.3100000 0.3100000 -0.0000000), wk = 0.0036232 k( 95) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0036232 k( 96) = ( 0.2900000 0.2900000 -0.0000000), wk = 0.0036232 k( 97) = ( 0.2800000 0.2800000 -0.0000000), wk = 0.0036232 k( 98) = ( 0.2700000 0.2700000 -0.0000000), wk = 0.0036232 k( 99) = ( 0.2600000 0.2600000 -0.0000000), wk = 0.0036232 k( 100) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0036232 k( 101) = ( 0.2400000 0.2400000 -0.0000000), wk = 0.0036232 k( 102) = ( 0.2300000 0.2300000 -0.0000000), wk = 0.0036232 k( 103) = ( 0.2200000 0.2200000 -0.0000000), wk = 0.0036232 k( 104) = ( 0.2100000 0.2100000 -0.0000000), wk = 0.0036232 k( 105) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0036232 k( 106) = ( 0.1900000 0.1900000 -0.0000000), wk = 0.0036232 k( 107) = ( 0.1800000 0.1800000 -0.0000000), wk = 0.0036232 k( 108) = ( 0.1700000 0.1700000 -0.0000000), wk = 0.0036232 k( 109) = ( 0.1600000 0.1600000 -0.0000000), wk = 0.0036232 k( 110) = ( 0.1500000 0.1500000 -0.0000000), wk = 0.0036232 k( 111) = ( 0.1400000 0.1400000 -0.0000000), wk = 0.0036232 k( 112) = ( 0.1300000 0.1300000 -0.0000000), wk = 0.0036232 k( 113) = ( 0.1200000 0.1200000 -0.0000000), wk = 0.0036232 k( 114) = ( 0.1100000 0.1100000 -0.0000000), wk = 0.0036232 k( 115) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0036232 k( 116) = ( 0.0900000 0.0900000 -0.0000000), wk = 0.0036232 k( 117) = ( 0.0800000 0.0800000 -0.0000000), wk = 0.0036232 k( 118) = ( 0.0700000 0.0700000 -0.0000000), wk = 0.0036232 k( 119) = ( 0.0600000 0.0600000 -0.0000000), wk = 0.0036232 k( 120) = ( 0.0500000 0.0500000 -0.0000000), wk = 0.0036232 k( 121) = ( 0.0400000 0.0400000 -0.0000000), wk = 0.0036232 k( 122) = ( 0.0300000 0.0300000 -0.0000000), wk = 0.0036232 k( 123) = ( 0.0200000 0.0200000 -0.0000000), wk = 0.0036232 k( 124) = ( 0.0100000 0.0100000 -0.0000000), wk = 0.0036232 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036232 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036232 k( 127) = ( 0.0080645 0.0080645 0.0080645), wk = 0.0036232 k( 128) = ( 0.0161290 0.0161290 0.0161290), wk = 0.0036232 k( 129) = ( 0.0241936 0.0241935 0.0241935), wk = 0.0036232 k( 130) = ( 0.0322581 0.0322581 0.0322581), wk = 0.0036232 k( 131) = ( 0.0403226 0.0403226 0.0403226), wk = 0.0036232 k( 132) = ( 0.0483871 0.0483871 0.0483871), wk = 0.0036232 k( 133) = ( 0.0564516 0.0564516 0.0564516), wk = 0.0036232 k( 134) = ( 0.0645161 0.0645161 0.0645161), wk = 0.0036232 k( 135) = ( 0.0725806 0.0725806 0.0725806), wk = 0.0036232 k( 136) = ( 0.0806452 0.0806452 0.0806452), wk = 0.0036232 k( 137) = ( 0.0887097 0.0887097 0.0887097), wk = 0.0036232 k( 138) = ( 0.0967742 0.0967742 0.0967742), wk = 0.0036232 k( 139) = ( 0.1048387 0.1048387 0.1048387), wk = 0.0036232 k( 140) = ( 0.1129032 0.1129032 0.1129032), wk = 0.0036232 k( 141) = ( 0.1209677 0.1209677 0.1209677), wk = 0.0036232 k( 142) = ( 0.1290323 0.1290323 0.1290323), wk = 0.0036232 k( 143) = ( 0.1370968 0.1370968 0.1370968), wk = 0.0036232 k( 144) = ( 0.1451613 0.1451613 0.1451613), wk = 0.0036232 k( 145) = ( 0.1532258 0.1532258 0.1532258), wk = 0.0036232 k( 146) = ( 0.1612903 0.1612903 0.1612903), wk = 0.0036232 k( 147) = ( 0.1693548 0.1693548 0.1693548), wk = 0.0036232 k( 148) = ( 0.1774194 0.1774193 0.1774193), wk = 0.0036232 k( 149) = ( 0.1854839 0.1854839 0.1854839), wk = 0.0036232 k( 150) = ( 0.1935484 0.1935484 0.1935484), wk = 0.0036232 k( 151) = ( 0.2016129 0.2016129 0.2016129), wk = 0.0036232 k( 152) = ( 0.2096774 0.2096774 0.2096774), wk = 0.0036232 k( 153) = ( 0.2177419 0.2177419 0.2177419), wk = 0.0036232 k( 154) = ( 0.2258064 0.2258064 0.2258064), wk = 0.0036232 k( 155) = ( 0.2338710 0.2338710 0.2338710), wk = 0.0036232 k( 156) = ( 0.2419355 0.2419355 0.2419355), wk = 0.0036232 k( 157) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0036232 k( 158) = ( 0.2580645 0.2580645 0.2580645), wk = 0.0036232 k( 159) = ( 0.2661290 0.2661290 0.2661290), wk = 0.0036232 k( 160) = ( 0.2741936 0.2741936 0.2741935), wk = 0.0036232 k( 161) = ( 0.2822581 0.2822581 0.2822581), wk = 0.0036232 k( 162) = ( 0.2903226 0.2903226 0.2903226), wk = 0.0036232 k( 163) = ( 0.2983871 0.2983871 0.2983871), wk = 0.0036232 k( 164) = ( 0.3064516 0.3064516 0.3064516), wk = 0.0036232 k( 165) = ( 0.3145161 0.3145161 0.3145161), wk = 0.0036232 k( 166) = ( 0.3225807 0.3225806 0.3225806), wk = 0.0036232 k( 167) = ( 0.3306452 0.3306452 0.3306452), wk = 0.0036232 k( 168) = ( 0.3387097 0.3387097 0.3387097), wk = 0.0036232 k( 169) = ( 0.3467742 0.3467742 0.3467742), wk = 0.0036232 k( 170) = ( 0.3548387 0.3548387 0.3548387), wk = 0.0036232 k( 171) = ( 0.3629032 0.3629032 0.3629032), wk = 0.0036232 k( 172) = ( 0.3709677 0.3709677 0.3709677), wk = 0.0036232 k( 173) = ( 0.3790323 0.3790323 0.3790323), wk = 0.0036232 k( 174) = ( 0.3870968 0.3870968 0.3870968), wk = 0.0036232 k( 175) = ( 0.3951613 0.3951613 0.3951613), wk = 0.0036232 k( 176) = ( 0.4032258 0.4032258 0.4032258), wk = 0.0036232 k( 177) = ( 0.4112903 0.4112903 0.4112903), wk = 0.0036232 k( 178) = ( 0.4193548 0.4193548 0.4193548), wk = 0.0036232 k( 179) = ( 0.4274193 0.4274193 0.4274193), wk = 0.0036232 k( 180) = ( 0.4354839 0.4354839 0.4354839), wk = 0.0036232 k( 181) = ( 0.4435484 0.4435484 0.4435484), wk = 0.0036232 k( 182) = ( 0.4516129 0.4516129 0.4516129), wk = 0.0036232 k( 183) = ( 0.4596774 0.4596774 0.4596774), wk = 0.0036232 k( 184) = ( 0.4677419 0.4677419 0.4677419), wk = 0.0036232 k( 185) = ( 0.4758064 0.4758064 0.4758064), wk = 0.0036232 k( 186) = ( 0.4838710 0.4838710 0.4838710), wk = 0.0036232 k( 187) = ( 0.4919355 0.4919355 0.4919355), wk = 0.0036232 k( 188) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036232 k( 189) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036232 k( 190) = ( 0.4900000 0.5000000 0.4900000), wk = 0.0036232 k( 191) = ( 0.4800000 0.5000000 0.4800000), wk = 0.0036232 k( 192) = ( 0.4700000 0.5000000 0.4700000), wk = 0.0036232 k( 193) = ( 0.4600000 0.5000000 0.4600000), wk = 0.0036232 k( 194) = ( 0.4500000 0.5000000 0.4500000), wk = 0.0036232 k( 195) = ( 0.4400000 0.5000000 0.4400000), wk = 0.0036232 k( 196) = ( 0.4300000 0.5000000 0.4300000), wk = 0.0036232 k( 197) = ( 0.4200000 0.5000000 0.4200000), wk = 0.0036232 k( 198) = ( 0.4100000 0.5000000 0.4100000), wk = 0.0036232 k( 199) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0036232 k( 200) = ( 0.3900000 0.5000000 0.3900000), wk = 0.0036232 k( 201) = ( 0.3800000 0.5000000 0.3800000), wk = 0.0036232 k( 202) = ( 0.3700000 0.5000000 0.3700000), wk = 0.0036232 k( 203) = ( 0.3600000 0.5000000 0.3600000), wk = 0.0036232 k( 204) = ( 0.3500000 0.5000000 0.3500000), wk = 0.0036232 k( 205) = ( 0.3400000 0.5000000 0.3400000), wk = 0.0036232 k( 206) = ( 0.3300000 0.5000000 0.3300000), wk = 0.0036232 k( 207) = ( 0.3200000 0.5000000 0.3200000), wk = 0.0036232 k( 208) = ( 0.3100000 0.5000000 0.3100000), wk = 0.0036232 k( 209) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0036232 k( 210) = ( 0.2900000 0.5000000 0.2900000), wk = 0.0036232 k( 211) = ( 0.2800000 0.5000000 0.2800000), wk = 0.0036232 k( 212) = ( 0.2700000 0.5000000 0.2700000), wk = 0.0036232 k( 213) = ( 0.2600000 0.5000000 0.2600000), wk = 0.0036232 k( 214) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0036232 k( 215) = ( 0.2400000 0.5000000 0.2400000), wk = 0.0036232 k( 216) = ( 0.2300000 0.5000000 0.2300000), wk = 0.0036232 k( 217) = ( 0.2200000 0.5000000 0.2200000), wk = 0.0036232 k( 218) = ( 0.2100000 0.5000000 0.2100000), wk = 0.0036232 k( 219) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0036232 k( 220) = ( 0.1900000 0.5000000 0.1900000), wk = 0.0036232 k( 221) = ( 0.1800000 0.5000000 0.1800000), wk = 0.0036232 k( 222) = ( 0.1700000 0.5000000 0.1700000), wk = 0.0036232 k( 223) = ( 0.1600000 0.5000000 0.1600000), wk = 0.0036232 k( 224) = ( 0.1500000 0.5000000 0.1500000), wk = 0.0036232 k( 225) = ( 0.1400000 0.5000000 0.1400000), wk = 0.0036232 k( 226) = ( 0.1300000 0.5000000 0.1300000), wk = 0.0036232 k( 227) = ( 0.1200000 0.5000000 0.1200000), wk = 0.0036232 k( 228) = ( 0.1100000 0.5000000 0.1100000), wk = 0.0036232 k( 229) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0036232 k( 230) = ( 0.0900000 0.5000000 0.0900000), wk = 0.0036232 k( 231) = ( 0.0800000 0.5000000 0.0800000), wk = 0.0036232 k( 232) = ( 0.0700000 0.5000000 0.0700000), wk = 0.0036232 k( 233) = ( 0.0600000 0.5000000 0.0600000), wk = 0.0036232 k( 234) = ( 0.0500000 0.5000000 0.0500000), wk = 0.0036232 k( 235) = ( 0.0400000 0.5000000 0.0400000), wk = 0.0036232 k( 236) = ( 0.0300000 0.5000000 0.0300000), wk = 0.0036232 k( 237) = ( 0.0200000 0.5000000 0.0200000), wk = 0.0036232 k( 238) = ( 0.0100000 0.5000000 0.0100000), wk = 0.0036232 k( 239) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0036232 k( 240) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0036232 k( 241) = ( 0.5000000 0.5000000 0.0138889), wk = 0.0036232 k( 242) = ( 0.5000000 0.5000000 0.0277778), wk = 0.0036232 k( 243) = ( 0.5000000 0.5000000 0.0416667), wk = 0.0036232 k( 244) = ( 0.5000000 0.5000000 0.0555556), wk = 0.0036232 k( 245) = ( 0.5000000 0.5000000 0.0694444), wk = 0.0036232 k( 246) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0036232 k( 247) = ( 0.5000000 0.5000000 0.0972222), wk = 0.0036232 k( 248) = ( 0.5000000 0.5000000 0.1111111), wk = 0.0036232 k( 249) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0036232 k( 250) = ( 0.5000000 0.5000000 0.1388889), wk = 0.0036232 k( 251) = ( 0.5000000 0.5000000 0.1527778), wk = 0.0036232 k( 252) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0036232 k( 253) = ( 0.5000000 0.5000000 0.1805556), wk = 0.0036232 k( 254) = ( 0.5000000 0.5000000 0.1944444), wk = 0.0036232 k( 255) = ( 0.5000000 0.5000000 0.2083333), wk = 0.0036232 k( 256) = ( 0.5000000 0.5000000 0.2222222), wk = 0.0036232 k( 257) = ( 0.5000000 0.5000000 0.2361111), wk = 0.0036232 k( 258) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0036232 k( 259) = ( 0.5000000 0.5000000 0.2638889), wk = 0.0036232 k( 260) = ( 0.5000000 0.5000000 0.2777778), wk = 0.0036232 k( 261) = ( 0.5000000 0.5000000 0.2916667), wk = 0.0036232 k( 262) = ( 0.5000000 0.5000000 0.3055556), wk = 0.0036232 k( 263) = ( 0.5000000 0.5000000 0.3194444), wk = 0.0036232 k( 264) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0036232 k( 265) = ( 0.5000000 0.5000000 0.3472222), wk = 0.0036232 k( 266) = ( 0.5000000 0.5000000 0.3611111), wk = 0.0036232 k( 267) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0036232 k( 268) = ( 0.5000000 0.5000000 0.3888889), wk = 0.0036232 k( 269) = ( 0.5000000 0.5000000 0.4027778), wk = 0.0036232 k( 270) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0036232 k( 271) = ( 0.5000000 0.5000000 0.4305556), wk = 0.0036232 k( 272) = ( 0.5000000 0.5000000 0.4444444), wk = 0.0036232 k( 273) = ( 0.5000000 0.5000000 0.4583333), wk = 0.0036232 k( 274) = ( 0.5000000 0.5000000 0.4722222), wk = 0.0036232 k( 275) = ( 0.5000000 0.5000000 0.4861111), wk = 0.0036232 k( 276) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036232 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036232 k( 2) = ( 0.0000000 0.0138889 0.0000000), wk = 0.0036232 k( 3) = ( 0.0000000 0.0277778 0.0000000), wk = 0.0036232 k( 4) = ( 0.0000000 0.0416667 0.0000000), wk = 0.0036232 k( 5) = ( 0.0000000 0.0555556 0.0000000), wk = 0.0036232 k( 6) = ( 0.0000000 0.0694444 0.0000000), wk = 0.0036232 k( 7) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0036232 k( 8) = ( 0.0000000 0.0972222 0.0000000), wk = 0.0036232 k( 9) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0036232 k( 10) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0036232 k( 11) = ( 0.0000000 0.1388889 0.0000000), wk = 0.0036232 k( 12) = ( 0.0000000 0.1527778 0.0000000), wk = 0.0036232 k( 13) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0036232 k( 14) = ( 0.0000000 0.1805556 0.0000000), wk = 0.0036232 k( 15) = ( 0.0000000 0.1944444 0.0000000), wk = 0.0036232 k( 16) = ( 0.0000000 0.2083333 0.0000000), wk = 0.0036232 k( 17) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0036232 k( 18) = ( 0.0000000 0.2361111 0.0000000), wk = 0.0036232 k( 19) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0036232 k( 20) = ( 0.0000000 0.2638889 0.0000000), wk = 0.0036232 k( 21) = ( 0.0000000 0.2777778 0.0000000), wk = 0.0036232 k( 22) = ( 0.0000000 0.2916667 0.0000000), wk = 0.0036232 k( 23) = ( 0.0000000 0.3055556 0.0000000), wk = 0.0036232 k( 24) = ( 0.0000000 0.3194444 0.0000000), wk = 0.0036232 k( 25) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0036232 k( 26) = ( 0.0000000 0.3472222 0.0000000), wk = 0.0036232 k( 27) = ( 0.0000000 0.3611111 0.0000000), wk = 0.0036232 k( 28) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0036232 k( 29) = ( 0.0000000 0.3888889 0.0000000), wk = 0.0036232 k( 30) = ( 0.0000000 0.4027778 0.0000000), wk = 0.0036232 k( 31) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0036232 k( 32) = ( 0.0000000 0.4305556 0.0000000), wk = 0.0036232 k( 33) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0036232 k( 34) = ( 0.0000000 0.4583333 0.0000000), wk = 0.0036232 k( 35) = ( 0.0000000 0.4722222 0.0000000), wk = 0.0036232 k( 36) = ( 0.0000000 0.4861111 0.0000000), wk = 0.0036232 k( 37) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0036232 k( 38) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0036232 k( 39) = ( 0.0138889 0.5000000 0.0000000), wk = 0.0036232 k( 40) = ( 0.0277778 0.5000000 0.0000000), wk = 0.0036232 k( 41) = ( 0.0416667 0.5000000 0.0000000), wk = 0.0036232 k( 42) = ( 0.0555556 0.5000000 0.0000000), wk = 0.0036232 k( 43) = ( 0.0694444 0.5000000 0.0000000), wk = 0.0036232 k( 44) = ( 0.0833333 0.5000000 0.0000000), wk = 0.0036232 k( 45) = ( 0.0972222 0.5000000 0.0000000), wk = 0.0036232 k( 46) = ( 0.1111111 0.5000000 0.0000000), wk = 0.0036232 k( 47) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0036232 k( 48) = ( 0.1388889 0.5000000 0.0000000), wk = 0.0036232 k( 49) = ( 0.1527778 0.5000000 0.0000000), wk = 0.0036232 k( 50) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0036232 k( 51) = ( 0.1805556 0.5000000 0.0000000), wk = 0.0036232 k( 52) = ( 0.1944444 0.5000000 0.0000000), wk = 0.0036232 k( 53) = ( 0.2083333 0.5000000 0.0000000), wk = 0.0036232 k( 54) = ( 0.2222222 0.5000000 0.0000000), wk = 0.0036232 k( 55) = ( 0.2361111 0.5000000 0.0000000), wk = 0.0036232 k( 56) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0036232 k( 57) = ( 0.2638889 0.5000000 0.0000000), wk = 0.0036232 k( 58) = ( 0.2777778 0.5000000 0.0000000), wk = 0.0036232 k( 59) = ( 0.2916667 0.5000000 0.0000000), wk = 0.0036232 k( 60) = ( 0.3055556 0.5000000 0.0000000), wk = 0.0036232 k( 61) = ( 0.3194444 0.5000000 0.0000000), wk = 0.0036232 k( 62) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0036232 k( 63) = ( 0.3472222 0.5000000 -0.0000000), wk = 0.0036232 k( 64) = ( 0.3611111 0.5000000 0.0000000), wk = 0.0036232 k( 65) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0036232 k( 66) = ( 0.3888889 0.5000000 0.0000000), wk = 0.0036232 k( 67) = ( 0.4027778 0.5000000 0.0000000), wk = 0.0036232 k( 68) = ( 0.4166667 0.5000000 0.0000000), wk = 0.0036232 k( 69) = ( 0.4305556 0.5000000 0.0000000), wk = 0.0036232 k( 70) = ( 0.4444444 0.5000000 0.0000000), wk = 0.0036232 k( 71) = ( 0.4583333 0.5000000 0.0000000), wk = 0.0036232 k( 72) = ( 0.4722222 0.5000000 0.0000000), wk = 0.0036232 k( 73) = ( 0.4861111 0.5000000 0.0000000), wk = 0.0036232 k( 74) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0036232 k( 75) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0036232 k( 76) = ( 0.4900000 0.4900000 0.0000000), wk = 0.0036232 k( 77) = ( 0.4800000 0.4800000 0.0000000), wk = 0.0036232 k( 78) = ( 0.4700000 0.4700000 0.0000000), wk = 0.0036232 k( 79) = ( 0.4600000 0.4600000 0.0000000), wk = 0.0036232 k( 80) = ( 0.4500000 0.4500000 0.0000000), wk = 0.0036232 k( 81) = ( 0.4400000 0.4400000 0.0000000), wk = 0.0036232 k( 82) = ( 0.4300000 0.4300000 0.0000000), wk = 0.0036232 k( 83) = ( 0.4200000 0.4200000 0.0000000), wk = 0.0036232 k( 84) = ( 0.4100000 0.4100000 0.0000000), wk = 0.0036232 k( 85) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0036232 k( 86) = ( 0.3900000 0.3900000 0.0000000), wk = 0.0036232 k( 87) = ( 0.3800000 0.3800000 0.0000000), wk = 0.0036232 k( 88) = ( 0.3700000 0.3700000 0.0000000), wk = 0.0036232 k( 89) = ( 0.3600000 0.3600000 0.0000000), wk = 0.0036232 k( 90) = ( 0.3500000 0.3500000 0.0000000), wk = 0.0036232 k( 91) = ( 0.3400000 0.3400000 0.0000000), wk = 0.0036232 k( 92) = ( 0.3300000 0.3300000 0.0000000), wk = 0.0036232 k( 93) = ( 0.3200000 0.3200000 0.0000000), wk = 0.0036232 k( 94) = ( 0.3100000 0.3100000 0.0000000), wk = 0.0036232 k( 95) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0036232 k( 96) = ( 0.2900000 0.2900000 0.0000000), wk = 0.0036232 k( 97) = ( 0.2800000 0.2800000 0.0000000), wk = 0.0036232 k( 98) = ( 0.2700000 0.2700000 0.0000000), wk = 0.0036232 k( 99) = ( 0.2600000 0.2600000 0.0000000), wk = 0.0036232 k( 100) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0036232 k( 101) = ( 0.2400000 0.2400000 0.0000000), wk = 0.0036232 k( 102) = ( 0.2300000 0.2300000 0.0000000), wk = 0.0036232 k( 103) = ( 0.2200000 0.2200000 0.0000000), wk = 0.0036232 k( 104) = ( 0.2100000 0.2100000 0.0000000), wk = 0.0036232 k( 105) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0036232 k( 106) = ( 0.1900000 0.1900000 0.0000000), wk = 0.0036232 k( 107) = ( 0.1800000 0.1800000 0.0000000), wk = 0.0036232 k( 108) = ( 0.1700000 0.1700000 0.0000000), wk = 0.0036232 k( 109) = ( 0.1600000 0.1600000 0.0000000), wk = 0.0036232 k( 110) = ( 0.1500000 0.1500000 0.0000000), wk = 0.0036232 k( 111) = ( 0.1400000 0.1400000 0.0000000), wk = 0.0036232 k( 112) = ( 0.1300000 0.1300000 0.0000000), wk = 0.0036232 k( 113) = ( 0.1200000 0.1200000 0.0000000), wk = 0.0036232 k( 114) = ( 0.1100000 0.1100000 0.0000000), wk = 0.0036232 k( 115) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0036232 k( 116) = ( 0.0900000 0.0900000 0.0000000), wk = 0.0036232 k( 117) = ( 0.0800000 0.0800000 0.0000000), wk = 0.0036232 k( 118) = ( 0.0700000 0.0700000 0.0000000), wk = 0.0036232 k( 119) = ( 0.0600000 0.0600000 0.0000000), wk = 0.0036232 k( 120) = ( 0.0500000 0.0500000 0.0000000), wk = 0.0036232 k( 121) = ( 0.0400000 0.0400000 0.0000000), wk = 0.0036232 k( 122) = ( 0.0300000 0.0300000 0.0000000), wk = 0.0036232 k( 123) = ( 0.0200000 0.0200000 0.0000000), wk = 0.0036232 k( 124) = ( 0.0100000 0.0100000 0.0000000), wk = 0.0036232 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036232 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036232 k( 127) = ( 0.0080645 0.0080645 0.0080645), wk = 0.0036232 k( 128) = ( 0.0161290 0.0161290 0.0161290), wk = 0.0036232 k( 129) = ( 0.0241936 0.0241936 0.0241936), wk = 0.0036232 k( 130) = ( 0.0322581 0.0322581 0.0322581), wk = 0.0036232 k( 131) = ( 0.0403226 0.0403226 0.0403226), wk = 0.0036232 k( 132) = ( 0.0483871 0.0483871 0.0483871), wk = 0.0036232 k( 133) = ( 0.0564516 0.0564516 0.0564516), wk = 0.0036232 k( 134) = ( 0.0645161 0.0645161 0.0645161), wk = 0.0036232 k( 135) = ( 0.0725806 0.0725806 0.0725806), wk = 0.0036232 k( 136) = ( 0.0806452 0.0806452 0.0806452), wk = 0.0036232 k( 137) = ( 0.0887097 0.0887097 0.0887097), wk = 0.0036232 k( 138) = ( 0.0967742 0.0967742 0.0967742), wk = 0.0036232 k( 139) = ( 0.1048387 0.1048387 0.1048387), wk = 0.0036232 k( 140) = ( 0.1129032 0.1129032 0.1129032), wk = 0.0036232 k( 141) = ( 0.1209677 0.1209677 0.1209677), wk = 0.0036232 k( 142) = ( 0.1290323 0.1290323 0.1290323), wk = 0.0036232 k( 143) = ( 0.1370968 0.1370968 0.1370968), wk = 0.0036232 k( 144) = ( 0.1451613 0.1451613 0.1451613), wk = 0.0036232 k( 145) = ( 0.1532258 0.1532258 0.1532258), wk = 0.0036232 k( 146) = ( 0.1612903 0.1612903 0.1612903), wk = 0.0036232 k( 147) = ( 0.1693548 0.1693548 0.1693548), wk = 0.0036232 k( 148) = ( 0.1774194 0.1774194 0.1774194), wk = 0.0036232 k( 149) = ( 0.1854839 0.1854839 0.1854839), wk = 0.0036232 k( 150) = ( 0.1935484 0.1935484 0.1935484), wk = 0.0036232 k( 151) = ( 0.2016129 0.2016129 0.2016129), wk = 0.0036232 k( 152) = ( 0.2096774 0.2096774 0.2096774), wk = 0.0036232 k( 153) = ( 0.2177419 0.2177419 0.2177419), wk = 0.0036232 k( 154) = ( 0.2258064 0.2258064 0.2258064), wk = 0.0036232 k( 155) = ( 0.2338710 0.2338710 0.2338710), wk = 0.0036232 k( 156) = ( 0.2419355 0.2419355 0.2419355), wk = 0.0036232 k( 157) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0036232 k( 158) = ( 0.2580645 0.2580645 0.2580645), wk = 0.0036232 k( 159) = ( 0.2661290 0.2661290 0.2661290), wk = 0.0036232 k( 160) = ( 0.2741936 0.2741936 0.2741936), wk = 0.0036232 k( 161) = ( 0.2822581 0.2822581 0.2822581), wk = 0.0036232 k( 162) = ( 0.2903226 0.2903226 0.2903226), wk = 0.0036232 k( 163) = ( 0.2983871 0.2983871 0.2983871), wk = 0.0036232 k( 164) = ( 0.3064516 0.3064516 0.3064516), wk = 0.0036232 k( 165) = ( 0.3145161 0.3145161 0.3145161), wk = 0.0036232 k( 166) = ( 0.3225807 0.3225807 0.3225807), wk = 0.0036232 k( 167) = ( 0.3306452 0.3306452 0.3306452), wk = 0.0036232 k( 168) = ( 0.3387097 0.3387097 0.3387097), wk = 0.0036232 k( 169) = ( 0.3467742 0.3467742 0.3467742), wk = 0.0036232 k( 170) = ( 0.3548387 0.3548387 0.3548387), wk = 0.0036232 k( 171) = ( 0.3629032 0.3629032 0.3629032), wk = 0.0036232 k( 172) = ( 0.3709677 0.3709677 0.3709677), wk = 0.0036232 k( 173) = ( 0.3790323 0.3790323 0.3790323), wk = 0.0036232 k( 174) = ( 0.3870968 0.3870968 0.3870968), wk = 0.0036232 k( 175) = ( 0.3951613 0.3951613 0.3951613), wk = 0.0036232 k( 176) = ( 0.4032258 0.4032258 0.4032258), wk = 0.0036232 k( 177) = ( 0.4112903 0.4112903 0.4112903), wk = 0.0036232 k( 178) = ( 0.4193548 0.4193548 0.4193548), wk = 0.0036232 k( 179) = ( 0.4274193 0.4274193 0.4274193), wk = 0.0036232 k( 180) = ( 0.4354839 0.4354839 0.4354839), wk = 0.0036232 k( 181) = ( 0.4435484 0.4435484 0.4435484), wk = 0.0036232 k( 182) = ( 0.4516129 0.4516129 0.4516129), wk = 0.0036232 k( 183) = ( 0.4596774 0.4596774 0.4596774), wk = 0.0036232 k( 184) = ( 0.4677419 0.4677419 0.4677419), wk = 0.0036232 k( 185) = ( 0.4758064 0.4758064 0.4758064), wk = 0.0036232 k( 186) = ( 0.4838710 0.4838710 0.4838710), wk = 0.0036232 k( 187) = ( 0.4919355 0.4919355 0.4919355), wk = 0.0036232 k( 188) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036232 k( 189) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036232 k( 190) = ( 0.4900000 0.5000000 0.4900000), wk = 0.0036232 k( 191) = ( 0.4800000 0.5000000 0.4800000), wk = 0.0036232 k( 192) = ( 0.4700000 0.5000000 0.4700000), wk = 0.0036232 k( 193) = ( 0.4600000 0.5000000 0.4600000), wk = 0.0036232 k( 194) = ( 0.4500000 0.5000000 0.4500000), wk = 0.0036232 k( 195) = ( 0.4400000 0.5000000 0.4400000), wk = 0.0036232 k( 196) = ( 0.4300000 0.5000000 0.4300000), wk = 0.0036232 k( 197) = ( 0.4200000 0.5000000 0.4200000), wk = 0.0036232 k( 198) = ( 0.4100000 0.5000000 0.4100000), wk = 0.0036232 k( 199) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0036232 k( 200) = ( 0.3900000 0.5000000 0.3900000), wk = 0.0036232 k( 201) = ( 0.3800000 0.5000000 0.3800000), wk = 0.0036232 k( 202) = ( 0.3700000 0.5000000 0.3700000), wk = 0.0036232 k( 203) = ( 0.3600000 0.5000000 0.3600000), wk = 0.0036232 k( 204) = ( 0.3500000 0.5000000 0.3500000), wk = 0.0036232 k( 205) = ( 0.3400000 0.5000000 0.3400000), wk = 0.0036232 k( 206) = ( 0.3300000 0.5000000 0.3300000), wk = 0.0036232 k( 207) = ( 0.3200000 0.5000000 0.3200000), wk = 0.0036232 k( 208) = ( 0.3100000 0.5000000 0.3100000), wk = 0.0036232 k( 209) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0036232 k( 210) = ( 0.2900000 0.5000000 0.2900000), wk = 0.0036232 k( 211) = ( 0.2800000 0.5000000 0.2800000), wk = 0.0036232 k( 212) = ( 0.2700000 0.5000000 0.2700000), wk = 0.0036232 k( 213) = ( 0.2600000 0.5000000 0.2600000), wk = 0.0036232 k( 214) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0036232 k( 215) = ( 0.2400000 0.5000000 0.2400000), wk = 0.0036232 k( 216) = ( 0.2300000 0.5000000 0.2300000), wk = 0.0036232 k( 217) = ( 0.2200000 0.5000000 0.2200000), wk = 0.0036232 k( 218) = ( 0.2100000 0.5000000 0.2100000), wk = 0.0036232 k( 219) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0036232 k( 220) = ( 0.1900000 0.5000000 0.1900000), wk = 0.0036232 k( 221) = ( 0.1800000 0.5000000 0.1800000), wk = 0.0036232 k( 222) = ( 0.1700000 0.5000000 0.1700000), wk = 0.0036232 k( 223) = ( 0.1600000 0.5000000 0.1600000), wk = 0.0036232 k( 224) = ( 0.1500000 0.5000000 0.1500000), wk = 0.0036232 k( 225) = ( 0.1400000 0.5000000 0.1400000), wk = 0.0036232 k( 226) = ( 0.1300000 0.5000000 0.1300000), wk = 0.0036232 k( 227) = ( 0.1200000 0.5000000 0.1200000), wk = 0.0036232 k( 228) = ( 0.1100000 0.5000000 0.1100000), wk = 0.0036232 k( 229) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0036232 k( 230) = ( 0.0900000 0.5000000 0.0900000), wk = 0.0036232 k( 231) = ( 0.0800000 0.5000000 0.0800000), wk = 0.0036232 k( 232) = ( 0.0700000 0.5000000 0.0700000), wk = 0.0036232 k( 233) = ( 0.0600000 0.5000000 0.0600000), wk = 0.0036232 k( 234) = ( 0.0500000 0.5000000 0.0500000), wk = 0.0036232 k( 235) = ( 0.0400000 0.5000000 0.0400000), wk = 0.0036232 k( 236) = ( 0.0300000 0.5000000 0.0300000), wk = 0.0036232 k( 237) = ( 0.0200000 0.5000000 0.0200000), wk = 0.0036232 k( 238) = ( 0.0100000 0.5000000 0.0100000), wk = 0.0036232 k( 239) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0036232 k( 240) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0036232 k( 241) = ( 0.5000000 0.5000000 0.0138889), wk = 0.0036232 k( 242) = ( 0.5000000 0.5000000 0.0277778), wk = 0.0036232 k( 243) = ( 0.5000000 0.5000000 0.0416667), wk = 0.0036232 k( 244) = ( 0.5000000 0.5000000 0.0555556), wk = 0.0036232 k( 245) = ( 0.5000000 0.5000000 0.0694444), wk = 0.0036232 k( 246) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0036232 k( 247) = ( 0.5000000 0.5000000 0.0972222), wk = 0.0036232 k( 248) = ( 0.5000000 0.5000000 0.1111111), wk = 0.0036232 k( 249) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0036232 k( 250) = ( 0.5000000 0.5000000 0.1388889), wk = 0.0036232 k( 251) = ( 0.5000000 0.5000000 0.1527778), wk = 0.0036232 k( 252) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0036232 k( 253) = ( 0.5000000 0.5000000 0.1805556), wk = 0.0036232 k( 254) = ( 0.5000000 0.5000000 0.1944444), wk = 0.0036232 k( 255) = ( 0.5000000 0.5000000 0.2083333), wk = 0.0036232 k( 256) = ( 0.5000000 0.5000000 0.2222222), wk = 0.0036232 k( 257) = ( 0.5000000 0.5000000 0.2361111), wk = 0.0036232 k( 258) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0036232 k( 259) = ( 0.5000000 0.5000000 0.2638889), wk = 0.0036232 k( 260) = ( 0.5000000 0.5000000 0.2777778), wk = 0.0036232 k( 261) = ( 0.5000000 0.5000000 0.2916667), wk = 0.0036232 k( 262) = ( 0.5000000 0.5000000 0.3055556), wk = 0.0036232 k( 263) = ( 0.5000000 0.5000000 0.3194444), wk = 0.0036232 k( 264) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0036232 k( 265) = ( 0.5000000 0.5000000 0.3472222), wk = 0.0036232 k( 266) = ( 0.5000000 0.5000000 0.3611111), wk = 0.0036232 k( 267) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0036232 k( 268) = ( 0.5000000 0.5000000 0.3888889), wk = 0.0036232 k( 269) = ( 0.5000000 0.5000000 0.4027778), wk = 0.0036232 k( 270) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0036232 k( 271) = ( 0.5000000 0.5000000 0.4305556), wk = 0.0036232 k( 272) = ( 0.5000000 0.5000000 0.4444444), wk = 0.0036232 k( 273) = ( 0.5000000 0.5000000 0.4583333), wk = 0.0036232 k( 274) = ( 0.5000000 0.5000000 0.4722222), wk = 0.0036232 k( 275) = ( 0.5000000 0.5000000 0.4861111), wk = 0.0036232 k( 276) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036232 Dense grid: 56619 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 28353 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 198, 48) NL pseudopotentials 0.17 Mb ( 99, 110) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1573) G-vector shells 0.00 Mb ( 363) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.58 Mb ( 198, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.16 Mb ( 110, 2, 48) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./RbCaF3.save/charge-density.dat Starting wfc are 56 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.3 secs Computing kpt #: 2 total cpu time spent up to now is 4.0 secs Computing kpt #: 3 total cpu time spent up to now is 4.5 secs Computing kpt #: 4 total cpu time spent up to now is 4.9 secs Computing kpt #: 5 total cpu time spent up to now is 5.4 secs Computing kpt #: 6 total cpu time spent up to now is 5.9 secs Computing kpt #: 7 total cpu time spent up to now is 6.3 secs Computing kpt #: 8 total cpu time spent up to now is 6.8 secs Computing kpt #: 9 total cpu time spent up to now is 7.3 secs Computing kpt #: 10 total cpu time spent up to now is 7.8 secs Computing kpt #: 11 total cpu time spent up to now is 8.3 secs Computing kpt #: 12 total cpu time spent up to now is 8.7 secs Computing kpt #: 13 total cpu time spent up to now is 9.2 secs Computing kpt #: 14 total cpu time spent up to now is 9.7 secs Computing kpt #: 15 total cpu time spent up to now is 10.1 secs Computing kpt #: 16 total cpu time spent up to now is 10.6 secs Computing kpt #: 17 total cpu time spent up to now is 11.1 secs Computing kpt #: 18 total cpu time spent up to now is 11.5 secs Computing kpt #: 19 total cpu time spent up to now is 12.0 secs Computing kpt #: 20 total cpu time spent up to now is 12.5 secs Computing kpt #: 21 total cpu time spent up to now is 12.9 secs Computing kpt #: 22 total cpu time spent up to now is 13.4 secs Computing kpt #: 23 total cpu time spent up to now is 13.8 secs Computing kpt #: 24 total cpu time spent up to now is 14.2 secs Computing kpt #: 25 total cpu time spent up to now is 14.7 secs Computing kpt #: 26 total cpu time spent up to now is 15.1 secs Computing kpt #: 27 total cpu time spent up to now is 15.6 secs Computing kpt #: 28 total cpu time spent up to now is 16.0 secs Computing kpt #: 29 total cpu time spent up to now is 16.4 secs Computing kpt #: 30 total cpu time spent up to now is 16.9 secs Computing kpt #: 31 total cpu time spent up to now is 17.3 secs Computing kpt #: 32 total cpu time spent up to now is 17.8 secs Computing kpt #: 33 total cpu time spent up to now is 18.2 secs Computing kpt #: 34 total cpu time spent up to now is 18.6 secs Computing kpt #: 35 total cpu time spent up to now is 19.1 secs Computing kpt #: 36 total cpu time spent up to now is 19.6 secs Computing kpt #: 37 total cpu time spent up to now is 20.0 secs Computing kpt #: 38 total cpu time spent up to now is 20.4 secs Computing kpt #: 39 total cpu time spent up to now is 20.9 secs Computing kpt #: 40 total cpu time spent up to now is 21.4 secs Computing kpt #: 41 total cpu time spent up to now is 21.8 secs Computing kpt #: 42 total cpu time spent up to now is 22.2 secs Computing kpt #: 43 total cpu time spent up to now is 22.6 secs Computing kpt #: 44 total cpu time spent up to now is 23.1 secs Computing kpt #: 45 total cpu time spent up to now is 23.5 secs Computing kpt #: 46 total cpu time spent up to now is 23.9 secs Computing kpt #: 47 total cpu time spent up to now is 24.3 secs Computing kpt #: 48 total cpu time spent up to now is 24.7 secs Computing kpt #: 49 total cpu time spent up to now is 25.2 secs Computing kpt #: 50 total cpu time spent up to now is 25.6 secs Computing kpt #: 51 total cpu time spent up to now is 26.0 secs Computing kpt #: 52 total cpu time spent up to now is 26.4 secs Computing kpt #: 53 total cpu time spent up to now is 26.9 secs Computing kpt #: 54 total cpu time spent up to now is 27.4 secs Computing kpt #: 55 total cpu time spent up to now is 27.9 secs Computing kpt #: 56 total cpu time spent up to now is 28.3 secs Computing kpt #: 57 total cpu time spent up to now is 28.7 secs Computing kpt #: 58 total cpu time spent up to now is 29.1 secs Computing kpt #: 59 total cpu time spent up to now is 29.5 secs Computing kpt #: 60 total cpu time spent up to now is 29.9 secs Computing kpt #: 61 total cpu time spent up to now is 30.2 secs Computing kpt #: 62 total cpu time spent up to now is 30.6 secs Computing kpt #: 63 total cpu time spent up to now is 31.0 secs Computing kpt #: 64 total cpu time spent up to now is 31.3 secs Computing kpt #: 65 total cpu time spent up to now is 31.7 secs Computing kpt #: 66 total cpu time spent up to now is 32.1 secs Computing kpt #: 67 total cpu time spent up to now is 32.5 secs Computing kpt #: 68 total cpu time spent up to now is 32.8 secs Computing kpt #: 69 total cpu time spent up to now is 33.2 secs Computing kpt #: 70 total cpu time spent up to now is 33.5 secs Computing kpt #: 71 total cpu time spent up to now is 33.9 secs Computing kpt #: 72 total cpu time spent up to now is 34.3 secs Computing kpt #: 73 total cpu time spent up to now is 34.6 secs Computing kpt #: 74 total cpu time spent up to now is 35.0 secs Computing kpt #: 75 total cpu time spent up to now is 35.3 secs Computing kpt #: 76 total cpu time spent up to now is 35.7 secs Computing kpt #: 77 total cpu time spent up to now is 36.0 secs Computing kpt #: 78 total cpu time spent up to now is 36.4 secs Computing kpt #: 79 total cpu time spent up to now is 36.8 secs Computing kpt #: 80 total cpu time spent up to now is 37.1 secs Computing kpt #: 81 total cpu time spent up to now is 37.5 secs Computing kpt #: 82 total cpu time spent up to now is 37.9 secs Computing kpt #: 83 total cpu time spent up to now is 38.2 secs Computing kpt #: 84 total cpu time spent up to now is 38.6 secs Computing kpt #: 85 total cpu time spent up to now is 39.0 secs Computing kpt #: 86 total cpu time spent up to now is 39.3 secs Computing kpt #: 87 total cpu time spent up to now is 39.7 secs Computing kpt #: 88 total cpu time spent up to now is 40.1 secs Computing kpt #: 89 total cpu time spent up to now is 40.5 secs Computing kpt #: 90 total cpu time spent up to now is 40.9 secs Computing kpt #: 91 total cpu time spent up to now is 41.2 secs Computing kpt #: 92 total cpu time spent up to now is 41.6 secs Computing kpt #: 93 total cpu time spent up to now is 42.0 secs Computing kpt #: 94 total cpu time spent up to now is 42.4 secs Computing kpt #: 95 total cpu time spent up to now is 42.8 secs Computing kpt #: 96 total cpu time spent up to now is 43.2 secs Computing kpt #: 97 total cpu time spent up to now is 43.6 secs Computing kpt #: 98 total cpu time spent up to now is 44.0 secs Computing kpt #: 99 total cpu time spent up to now is 44.4 secs Computing kpt #: 100 total cpu time spent up to now is 44.9 secs Computing kpt #: 101 total cpu time spent up to now is 45.3 secs Computing kpt #: 102 total cpu time spent up to now is 45.7 secs Computing kpt #: 103 total cpu time spent up to now is 46.1 secs Computing kpt #: 104 total cpu time spent up to now is 46.5 secs Computing kpt #: 105 total cpu time spent up to now is 46.9 secs Computing kpt #: 106 total cpu time spent up to now is 47.4 secs Computing kpt #: 107 total cpu time spent up to now is 47.8 secs Computing kpt #: 108 total cpu time spent up to now is 48.2 secs Computing kpt #: 109 total cpu time spent up to now is 48.7 secs Computing kpt #: 110 total cpu time spent up to now is 49.1 secs Computing kpt #: 111 total cpu time spent up to now is 49.5 secs Computing kpt #: 112 total cpu time spent up to now is 50.0 secs Computing kpt #: 113 total cpu time spent up to now is 50.4 secs Computing kpt #: 114 total cpu time spent up to now is 50.8 secs Computing kpt #: 115 total cpu time spent up to now is 51.3 secs Computing kpt #: 116 total cpu time spent up to now is 51.8 secs Computing kpt #: 117 total cpu time spent up to now is 52.2 secs Computing kpt #: 118 total cpu time spent up to now is 52.7 secs Computing kpt #: 119 total cpu time spent up to now is 53.2 secs Computing kpt #: 120 total cpu time spent up to now is 53.7 secs Computing kpt #: 121 total cpu time spent up to now is 54.2 secs Computing kpt #: 122 total cpu time spent up to now is 54.7 secs Computing kpt #: 123 total cpu time spent up to now is 55.1 secs Computing kpt #: 124 total cpu time spent up to now is 55.8 secs Computing kpt #: 125 total cpu time spent up to now is 56.4 secs Computing kpt #: 126 total cpu time spent up to now is 57.0 secs Computing kpt #: 127 total cpu time spent up to now is 57.6 secs Computing kpt #: 128 total cpu time spent up to now is 58.1 secs Computing kpt #: 129 total cpu time spent up to now is 58.6 secs Computing kpt #: 130 total cpu time spent up to now is 59.0 secs Computing kpt #: 131 total cpu time spent up to now is 59.5 secs Computing kpt #: 132 total cpu time spent up to now is 60.0 secs Computing kpt #: 133 total cpu time spent up to now is 60.4 secs Computing kpt #: 134 total cpu time spent up to now is 60.9 secs Computing kpt #: 135 total cpu time spent up to now is 61.3 secs Computing kpt #: 136 total cpu time spent up to now is 61.7 secs Computing kpt #: 137 total cpu time spent up to now is 62.2 secs Computing kpt #: 138 total cpu time spent up to now is 62.6 secs Computing kpt #: 139 total cpu time spent up to now is 63.0 secs Computing kpt #: 140 total cpu time spent up to now is 63.4 secs Computing kpt #: 141 total cpu time spent up to now is 63.8 secs Computing kpt #: 142 total cpu time spent up to now is 64.2 secs Computing kpt #: 143 total cpu time spent up to now is 64.6 secs Computing kpt #: 144 total cpu time spent up to now is 65.1 secs Computing kpt #: 145 total cpu time spent up to now is 65.5 secs Computing kpt #: 146 total cpu time spent up to now is 65.9 secs Computing kpt #: 147 total cpu time spent up to now is 66.3 secs Computing kpt #: 148 total cpu time spent up to now is 66.7 secs Computing kpt #: 149 total cpu time spent up to now is 67.1 secs Computing kpt #: 150 total cpu time spent up to now is 67.5 secs Computing kpt #: 151 total cpu time spent up to now is 67.9 secs Computing kpt #: 152 total cpu time spent up to now is 68.3 secs Computing kpt #: 153 total cpu time spent up to now is 68.7 secs Computing kpt #: 154 total cpu time spent up to now is 69.1 secs Computing kpt #: 155 total cpu time spent up to now is 69.5 secs Computing kpt #: 156 total cpu time spent up to now is 69.9 secs Computing kpt #: 157 total cpu time spent up to now is 70.3 secs Computing kpt #: 158 total cpu time spent up to now is 70.7 secs Computing kpt #: 159 total cpu time spent up to now is 71.1 secs Computing kpt #: 160 total cpu time spent up to now is 71.5 secs Computing kpt #: 161 total cpu time spent up to now is 71.9 secs Computing kpt #: 162 total cpu time spent up to now is 72.3 secs Computing kpt #: 163 total cpu time spent up to now is 72.7 secs Computing kpt #: 164 total cpu time spent up to now is 73.0 secs Computing kpt #: 165 total cpu time spent up to now is 73.4 secs Computing kpt #: 166 total cpu time spent up to now is 73.8 secs Computing kpt #: 167 total cpu time spent up to now is 74.2 secs Computing kpt #: 168 total cpu time spent up to now is 74.6 secs Computing kpt #: 169 total cpu time spent up to now is 75.0 secs Computing kpt #: 170 total cpu time spent up to now is 75.4 secs Computing kpt #: 171 total cpu time spent up to now is 75.7 secs Computing kpt #: 172 total cpu time spent up to now is 76.1 secs Computing kpt #: 173 total cpu time spent up to now is 76.5 secs Computing kpt #: 174 total cpu time spent up to now is 76.9 secs Computing kpt #: 175 total cpu time spent up to now is 77.3 secs Computing kpt #: 176 total cpu time spent up to now is 77.7 secs Computing kpt #: 177 total cpu time spent up to now is 78.1 secs Computing kpt #: 178 total cpu time spent up to now is 78.5 secs Computing kpt #: 179 total cpu time spent up to now is 78.9 secs Computing kpt #: 180 total cpu time spent up to now is 79.3 secs Computing kpt #: 181 total cpu time spent up to now is 79.8 secs Computing kpt #: 182 total cpu time spent up to now is 80.2 secs Computing kpt #: 183 total cpu time spent up to now is 80.6 secs Computing kpt #: 184 total cpu time spent up to now is 81.0 secs Computing kpt #: 185 total cpu time spent up to now is 81.4 secs Computing kpt #: 186 total cpu time spent up to now is 81.9 secs Computing kpt #: 187 total cpu time spent up to now is 82.3 secs Computing kpt #: 188 total cpu time spent up to now is 82.8 secs Computing kpt #: 189 total cpu time spent up to now is 83.2 secs Computing kpt #: 190 total cpu time spent up to now is 83.6 secs Computing kpt #: 191 total cpu time spent up to now is 84.1 secs Computing kpt #: 192 total cpu time spent up to now is 84.5 secs Computing kpt #: 193 total cpu time spent up to now is 84.9 secs Computing kpt #: 194 total cpu time spent up to now is 85.3 secs Computing kpt #: 195 total cpu time spent up to now is 85.8 secs Computing kpt #: 196 total cpu time spent up to now is 86.2 secs Computing kpt #: 197 total cpu time spent up to now is 86.6 secs Computing kpt #: 198 total cpu time spent up to now is 87.0 secs Computing kpt #: 199 total cpu time spent up to now is 87.5 secs Computing kpt #: 200 total cpu time spent up to now is 87.9 secs Computing kpt #: 201 total cpu time spent up to now is 88.3 secs Computing kpt #: 202 total cpu time spent up to now is 88.7 secs Computing kpt #: 203 total cpu time spent up to now is 89.1 secs Computing kpt #: 204 total cpu time spent up to now is 89.5 secs Computing kpt #: 205 total cpu time spent up to now is 89.9 secs Computing kpt #: 206 total cpu time spent up to now is 90.3 secs Computing kpt #: 207 total cpu time spent up to now is 90.8 secs Computing kpt #: 208 total cpu time spent up to now is 91.2 secs Computing kpt #: 209 total cpu time spent up to now is 91.6 secs Computing kpt #: 210 total cpu time spent up to now is 92.0 secs Computing kpt #: 211 total cpu time spent up to now is 92.4 secs Computing kpt #: 212 total cpu time spent up to now is 92.8 secs Computing kpt #: 213 total cpu time spent up to now is 93.2 secs Computing kpt #: 214 total cpu time spent up to now is 93.6 secs Computing kpt #: 215 total cpu time spent up to now is 94.0 secs Computing kpt #: 216 total cpu time spent up to now is 94.4 secs Computing kpt #: 217 total cpu time spent up to now is 94.8 secs Computing kpt #: 218 total cpu time spent up to now is 95.2 secs Computing kpt #: 219 total cpu time spent up to now is 95.6 secs Computing kpt #: 220 total cpu time spent up to now is 96.0 secs Computing kpt #: 221 total cpu time spent up to now is 96.4 secs Computing kpt #: 222 total cpu time spent up to now is 96.8 secs Computing kpt #: 223 total cpu time spent up to now is 97.2 secs Computing kpt #: 224 total cpu time spent up to now is 97.6 secs Computing kpt #: 225 total cpu time spent up to now is 98.1 secs Computing kpt #: 226 total cpu time spent up to now is 98.5 secs Computing kpt #: 227 total cpu time spent up to now is 98.9 secs Computing kpt #: 228 total cpu time spent up to now is 99.3 secs Computing kpt #: 229 total cpu time spent up to now is 99.7 secs Computing kpt #: 230 total cpu time spent up to now is 100.1 secs Computing kpt #: 231 total cpu time spent up to now is 100.5 secs Computing kpt #: 232 total cpu time spent up to now is 100.9 secs Computing kpt #: 233 total cpu time spent up to now is 101.4 secs Computing kpt #: 234 total cpu time spent up to now is 101.8 secs Computing kpt #: 235 total cpu time spent up to now is 102.2 secs Computing kpt #: 236 total cpu time spent up to now is 102.6 secs Computing kpt #: 237 total cpu time spent up to now is 103.0 secs Computing kpt #: 238 total cpu time spent up to now is 103.5 secs Computing kpt #: 239 total cpu time spent up to now is 103.9 secs Computing kpt #: 240 total cpu time spent up to now is 104.3 secs Computing kpt #: 241 total cpu time spent up to now is 104.6 secs Computing kpt #: 242 total cpu time spent up to now is 105.0 secs Computing kpt #: 243 total cpu time spent up to now is 105.3 secs Computing kpt #: 244 total cpu time spent up to now is 105.7 secs Computing kpt #: 245 total cpu time spent up to now is 106.1 secs Computing kpt #: 246 total cpu time spent up to now is 106.4 secs Computing kpt #: 247 total cpu time spent up to now is 106.8 secs Computing kpt #: 248 total cpu time spent up to now is 107.2 secs Computing kpt #: 249 total cpu time spent up to now is 107.5 secs Computing kpt #: 250 total cpu time spent up to now is 107.9 secs Computing kpt #: 251 total cpu time spent up to now is 108.2 secs Computing kpt #: 252 total cpu time spent up to now is 108.6 secs Computing kpt #: 253 total cpu time spent up to now is 109.0 secs Computing kpt #: 254 total cpu time spent up to now is 109.3 secs Computing kpt #: 255 total cpu time spent up to now is 109.7 secs Computing kpt #: 256 total cpu time spent up to now is 110.1 secs Computing kpt #: 257 total cpu time spent up to now is 110.4 secs Computing kpt #: 258 total cpu time spent up to now is 110.8 secs Computing kpt #: 259 total cpu time spent up to now is 111.2 secs Computing kpt #: 260 total cpu time spent up to now is 111.5 secs Computing kpt #: 261 total cpu time spent up to now is 111.9 secs Computing kpt #: 262 total cpu time spent up to now is 112.3 secs Computing kpt #: 263 total cpu time spent up to now is 112.7 secs Computing kpt #: 264 total cpu time spent up to now is 113.1 secs Computing kpt #: 265 total cpu time spent up to now is 113.5 secs Computing kpt #: 266 total cpu time spent up to now is 113.9 secs Computing kpt #: 267 total cpu time spent up to now is 114.3 secs Computing kpt #: 268 total cpu time spent up to now is 114.8 secs Computing kpt #: 269 total cpu time spent up to now is 115.2 secs Computing kpt #: 270 total cpu time spent up to now is 115.6 secs Computing kpt #: 271 total cpu time spent up to now is 116.0 secs Computing kpt #: 272 total cpu time spent up to now is 116.4 secs Computing kpt #: 273 total cpu time spent up to now is 116.8 secs Computing kpt #: 274 total cpu time spent up to now is 117.2 secs Computing kpt #: 275 total cpu time spent up to now is 117.7 secs Computing kpt #: 276 total cpu time spent up to now is 118.2 secs ethr = 2.50E-08, avg # of iterations = 19.5 total cpu time spent up to now is 118.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3575 PWs) bands (ev): -33.2713 -33.2713 -20.7950 -20.7950 -17.0915 -17.0915 -17.0018 -17.0018 -17.0018 -17.0018 -14.6764 -14.6764 -14.3108 -14.3108 -14.3108 -14.3108 -5.4587 -5.4587 -4.5906 -4.5906 -4.5906 -4.5906 1.2897 1.2897 1.3129 1.3129 1.3129 1.3129 1.6903 1.6903 1.6903 1.6903 1.7173 1.7173 1.9182 1.9182 1.9895 1.9895 1.9895 1.9895 8.7410 8.7410 11.0188 11.0188 11.0188 11.0188 11.0305 11.0305 k = 0.0000 0.0139-0.0000 ( 3575 PWs) bands (ev): -33.2713 -33.2713 -20.7950 -20.7950 -17.0919 -17.0919 -17.0026 -17.0026 -17.0018 -17.0018 -14.6758 -14.6758 -14.3108 -14.3108 -14.3097 -14.3097 -5.4587 -5.4587 -4.5906 -4.5906 -4.5905 -4.5905 1.2895 1.2895 1.3123 1.3123 1.3128 1.3128 1.6899 1.6899 1.6900 1.6900 1.7170 1.7170 1.9174 1.9174 1.9881 1.9881 1.9893 1.9893 8.7439 8.7439 11.0197 11.0197 11.0202 11.0202 11.0317 11.0317 k = 0.0000 0.0278-0.0000 ( 3551 PWs) bands (ev): -33.2712 -33.2712 -20.7949 -20.7949 -17.0929 -17.0929 -17.0050 -17.0050 -17.0017 -17.0017 -14.6740 -14.6740 -14.3107 -14.3107 -14.3064 -14.3064 -5.4587 -5.4587 -4.5907 -4.5907 -4.5903 -4.5903 1.2886 1.2886 1.3106 1.3106 1.3128 1.3128 1.6889 1.6889 1.6892 1.6892 1.7161 1.7161 1.9150 1.9150 1.9842 1.9842 1.9886 1.9886 8.7525 8.7525 11.0222 11.0222 11.0246 11.0246 11.0354 11.0354 k = 0.0000 0.0417-0.0000 ( 3551 PWs) bands (ev): -33.2712 -33.2712 -20.7947 -20.7947 -17.0948 -17.0948 -17.0090 -17.0090 -17.0017 -17.0017 -14.6712 -14.6712 -14.3107 -14.3107 -14.3009 -14.3009 -5.4587 -5.4587 -4.5910 -4.5910 -4.5899 -4.5899 1.2867 1.2867 1.3081 1.3081 1.3126 1.3126 1.6873 1.6873 1.6878 1.6878 1.7145 1.7145 1.9106 1.9106 1.9781 1.9781 1.9876 1.9876 8.7670 8.7670 11.0260 11.0260 11.0317 11.0317 11.0419 11.0419 k = 0.0000 0.0556-0.0000 ( 3551 PWs) bands (ev): -33.2711 -33.2711 -20.7946 -20.7946 -17.0977 -17.0977 -17.0141 -17.0141 -17.0017 -17.0017 -14.6674 -14.6674 -14.3106 -14.3106 -14.2932 -14.2932 -5.4587 -5.4587 -4.5913 -4.5913 -4.5895 -4.5895 1.2834 1.2834 1.3054 1.3054 1.3125 1.3125 1.6850 1.6850 1.6858 1.6858 1.7124 1.7124 1.9037 1.9037 1.9705 1.9705 1.9861 1.9861 8.7870 8.7870 11.0309 11.0309 11.0416 11.0416 11.0513 11.0513 k = 0.0000 0.0694-0.0000 ( 3559 PWs) bands (ev): -33.2710 -33.2710 -20.7943 -20.7943 -17.1018 -17.1018 -17.0202 -17.0202 -17.0016 -17.0016 -14.6629 -14.6629 -14.3105 -14.3105 -14.2832 -14.2832 -5.4586 -5.4586 -4.5917 -4.5917 -4.5889 -4.5889 1.2779 1.2779 1.3031 1.3031 1.3122 1.3122 1.6821 1.6821 1.6833 1.6833 1.7097 1.7097 1.8936 1.8936 1.9623 1.9623 1.9843 1.9843 8.8126 8.8126 11.0367 11.0367 11.0543 11.0543 11.0637 11.0637 k = 0.0000 0.0833-0.0000 ( 3567 PWs) bands (ev): -33.2709 -33.2709 -20.7940 -20.7940 -17.1074 -17.1074 -17.0268 -17.0268 -17.0016 -17.0016 -14.6578 -14.6578 -14.3104 -14.3104 -14.2709 -14.2709 -5.4586 -5.4586 -4.5922 -4.5922 -4.5881 -4.5881 1.2699 1.2699 1.3015 1.3015 1.3119 1.3119 1.6785 1.6785 1.6803 1.6803 1.7064 1.7064 1.8796 1.8796 1.9544 1.9544 1.9820 1.9820 8.8437 8.8437 11.0436 11.0436 11.0696 11.0696 11.0789 11.0789 k = 0.0000 0.0972-0.0000 ( 3559 PWs) bands (ev): -33.2708 -33.2708 -20.7937 -20.7937 -17.1148 -17.1148 -17.0333 -17.0333 -17.0015 -17.0015 -14.6522 -14.6522 -14.3103 -14.3103 -14.2564 -14.2564 -5.4586 -5.4586 -4.5928 -4.5928 -4.5872 -4.5872 1.2597 1.2597 1.3006 1.3006 1.3116 1.3116 1.6744 1.6744 1.6769 1.6769 1.7026 1.7026 1.8617 1.8617 1.9472 1.9472 1.9795 1.9795 8.8800 8.8800 11.0516 11.0516 11.0876 11.0876 11.0970 11.0970 k = 0.0000 0.1111-0.0000 ( 3563 PWs) bands (ev): -33.2706 -33.2706 -20.7933 -20.7933 -17.1243 -17.1243 -17.0395 -17.0395 -17.0014 -17.0014 -14.6465 -14.6465 -14.3101 -14.3101 -14.2396 -14.2396 -5.4585 -5.4585 -4.5935 -4.5935 -4.5863 -4.5863 1.2473 1.2473 1.3000 1.3000 1.3111 1.3111 1.6697 1.6697 1.6730 1.6730 1.6983 1.6983 1.8401 1.8401 1.9409 1.9409 1.9766 1.9766 8.9214 8.9214 11.0606 11.0606 11.1082 11.1082 11.1176 11.1176 k = 0.0000 0.1250-0.0000 ( 3555 PWs) bands (ev): -33.2705 -33.2705 -20.7929 -20.7929 -17.1359 -17.1359 -17.0449 -17.0449 -17.0013 -17.0013 -14.6406 -14.6406 -14.3099 -14.3099 -14.2205 -14.2205 -5.4585 -5.4585 -4.5942 -4.5942 -4.5852 -4.5852 1.2329 1.2329 1.2998 1.2998 1.3107 1.3107 1.6644 1.6644 1.6686 1.6686 1.6935 1.6935 1.8154 1.8154 1.9352 1.9352 1.9734 1.9734 8.9676 8.9676 11.0706 11.0706 11.1312 11.1312 11.1409 11.1409 k = 0.0000 0.1389-0.0000 ( 3555 PWs) bands (ev): -33.2703 -33.2703 -20.7924 -20.7924 -17.1495 -17.1495 -17.0496 -17.0496 -17.0013 -17.0013 -14.6349 -14.6349 -14.3098 -14.3098 -14.1994 -14.1994 -5.4584 -5.4584 -4.5950 -4.5950 -4.5840 -4.5840 1.2166 1.2166 1.2997 1.2997 1.3102 1.3102 1.6586 1.6586 1.6639 1.6639 1.6883 1.6883 1.7882 1.7882 1.9299 1.9299 1.9699 1.9699 9.0186 9.0186 11.0816 11.0816 11.1565 11.1565 11.1664 11.1664 k = 0.0000 0.1528-0.0000 ( 3555 PWs) bands (ev): -33.2701 -33.2701 -20.7919 -20.7919 -17.1650 -17.1650 -17.0535 -17.0535 -17.0012 -17.0012 -14.6294 -14.6294 -14.3096 -14.3096 -14.1764 -14.1764 -5.4584 -5.4584 -4.5958 -4.5958 -4.5827 -4.5827 1.1985 1.1985 1.2997 1.2997 1.3096 1.3096 1.6524 1.6524 1.6587 1.6587 1.6827 1.6827 1.7591 1.7591 1.9248 1.9248 1.9662 1.9662 9.0739 9.0739 11.0935 11.0935 11.1840 11.1840 11.1942 11.1942 k = 0.0000 0.1667-0.0000 ( 3555 PWs) bands (ev): -33.2699 -33.2699 -20.7914 -20.7914 -17.1819 -17.1819 -17.0568 -17.0568 -17.0011 -17.0011 -14.6242 -14.6242 -14.3094 -14.3094 -14.1516 -14.1516 -5.4584 -5.4584 -4.5967 -4.5967 -4.5814 -4.5814 1.1786 1.1786 1.2999 1.2999 1.3090 1.3090 1.6456 1.6456 1.6533 1.6533 1.6767 1.6767 1.7287 1.7287 1.9199 1.9199 1.9624 1.9624 9.1335 9.1335 11.1063 11.1063 11.2135 11.2135 11.2240 11.2240 k = 0.0000 0.1806-0.0000 ( 3551 PWs) bands (ev): -33.2697 -33.2697 -20.7908 -20.7908 -17.2000 -17.2000 -17.0596 -17.0596 -17.0010 -17.0010 -14.6193 -14.6193 -14.3092 -14.3092 -14.1253 -14.1253 -5.4583 -5.4583 -4.5976 -4.5976 -4.5800 -4.5800 1.1569 1.1569 1.3002 1.3002 1.3084 1.3084 1.6385 1.6385 1.6476 1.6476 1.6704 1.6704 1.6975 1.6975 1.9150 1.9150 1.9583 1.9583 9.1969 9.1969 11.1200 11.1200 11.2449 11.2449 11.2559 11.2559 k = 0.0000 0.1944-0.0000 ( 3543 PWs) bands (ev): -33.2694 -33.2694 -20.7902 -20.7902 -17.2190 -17.2190 -17.0620 -17.0620 -17.0008 -17.0008 -14.6147 -14.6147 -14.3089 -14.3089 -14.0976 -14.0976 -5.4583 -5.4583 -4.5985 -4.5985 -4.5785 -4.5785 1.1335 1.1335 1.3005 1.3005 1.3077 1.3077 1.6309 1.6309 1.6417 1.6417 1.6639 1.6639 1.6660 1.6660 1.9102 1.9102 1.9541 1.9541 9.2640 9.2640 11.1343 11.1343 11.2781 11.2781 11.2894 11.2894 k = 0.0000 0.2083-0.0000 ( 3543 PWs) bands (ev): -33.2692 -33.2692 -20.7896 -20.7896 -17.2385 -17.2385 -17.0641 -17.0641 -17.0007 -17.0007 -14.6106 -14.6106 -14.3087 -14.3087 -14.0689 -14.0689 -5.4583 -5.4583 -4.5995 -4.5995 -4.5770 -4.5770 1.1085 1.1085 1.3009 1.3009 1.3070 1.3070 1.6222 1.6222 1.6354 1.6354 1.6356 1.6356 1.6572 1.6572 1.9055 1.9055 1.9499 1.9499 9.3343 9.3343 11.1494 11.1494 11.3128 11.3128 11.3246 11.3246 k = 0.0000 0.2222-0.0000 ( 3543 PWs) bands (ev): -33.2690 -33.2690 -20.7890 -20.7890 -17.2583 -17.2583 -17.0661 -17.0661 -17.0006 -17.0006 -14.6067 -14.6067 -14.3085 -14.3085 -14.0395 -14.0395 -5.4583 -5.4583 -4.6005 -4.6005 -4.5754 -4.5754 1.0819 1.0819 1.3014 1.3014 1.3063 1.3063 1.6017 1.6017 1.6168 1.6168 1.6293 1.6293 1.6504 1.6504 1.9008 1.9008 1.9455 1.9455 9.4077 9.4077 11.1650 11.1650 11.3489 11.3489 11.3611 11.3611 k = 0.0000 0.2361-0.0000 ( 3551 PWs) bands (ev): -33.2687 -33.2687 -20.7883 -20.7883 -17.2783 -17.2783 -17.0678 -17.0678 -17.0005 -17.0005 -14.6033 -14.6033 -14.3082 -14.3082 -14.0095 -14.0095 -5.4582 -5.4582 -4.6015 -4.6015 -4.5738 -4.5738 1.0540 1.0540 1.3020 1.3020 1.3055 1.3055 1.5722 1.5722 1.6079 1.6079 1.6229 1.6229 1.6434 1.6434 1.8961 1.8961 1.9412 1.9412 9.4838 9.4838 11.1812 11.1812 11.3861 11.3861 11.3989 11.3989 k = 0.0000 0.2500-0.0000 ( 3539 PWs) bands (ev): -33.2685 -33.2685 -20.7877 -20.7877 -17.2982 -17.2982 -17.0694 -17.0694 -17.0004 -17.0004 -14.6001 -14.6001 -14.3080 -14.3080 -13.9792 -13.9792 -5.4582 -5.4582 -4.6025 -4.6025 -4.5722 -4.5722 1.0249 1.0249 1.3026 1.3026 1.3047 1.3047 1.5432 1.5432 1.5993 1.5993 1.6165 1.6165 1.6364 1.6364 1.8916 1.8916 1.9368 1.9368 9.5623 9.5623 11.1977 11.1977 11.4243 11.4243 11.4376 11.4376 k = 0.0000 0.2639-0.0000 ( 3547 PWs) bands (ev): -33.2683 -33.2683 -20.7871 -20.7871 -17.3179 -17.3179 -17.0709 -17.0709 -17.0003 -17.0003 -14.5973 -14.5973 -14.3078 -14.3078 -13.9491 -13.9491 -5.4582 -5.4582 -4.6035 -4.6035 -4.5706 -4.5706 0.9948 0.9948 1.3033 1.3033 1.3039 1.3039 1.5154 1.5154 1.5908 1.5908 1.6100 1.6100 1.6295 1.6295 1.8871 1.8871 1.9325 1.9325 9.6427 9.6427 11.2145 11.2145 11.4632 11.4632 11.4770 11.4770 k = 0.0000 0.2778-0.0000 ( 3535 PWs) bands (ev): -33.2680 -33.2680 -20.7864 -20.7864 -17.3371 -17.3371 -17.0722 -17.0722 -17.0002 -17.0002 -14.5947 -14.5947 -14.3075 -14.3075 -13.9192 -13.9192 -5.4582 -5.4582 -4.6044 -4.6044 -4.5690 -4.5690 0.9640 0.9640 1.3030 1.3030 1.3041 1.3041 1.4890 1.4890 1.5823 1.5823 1.6036 1.6036 1.6226 1.6226 1.8827 1.8827 1.9283 1.9283 9.7247 9.7247 11.2315 11.2315 11.5026 11.5026 11.5170 11.5170 k = 0.0000 0.2917-0.0000 ( 3543 PWs) bands (ev): -33.2678 -33.2678 -20.7858 -20.7858 -17.3558 -17.3558 -17.0735 -17.0735 -17.0000 -17.0000 -14.5924 -14.5924 -14.3073 -14.3073 -13.8897 -13.8897 -5.4582 -5.4582 -4.6054 -4.6054 -4.5674 -4.5674 0.9328 0.9328 1.3022 1.3022 1.3049 1.3049 1.4643 1.4643 1.5739 1.5739 1.5973 1.5973 1.6159 1.6159 1.8785 1.8785 1.9241 1.9241 9.8080 9.8080 11.2485 11.2485 11.5421 11.5421 11.5572 11.5572 k = 0.0000 0.3056-0.0000 ( 3539 PWs) bands (ev): -33.2675 -33.2675 -20.7852 -20.7852 -17.3738 -17.3738 -17.0747 -17.0747 -16.9999 -16.9999 -14.5903 -14.5903 -14.3071 -14.3071 -13.8611 -13.8611 -5.4582 -5.4582 -4.6063 -4.6063 -4.5658 -4.5658 0.9016 0.9016 1.3014 1.3014 1.3058 1.3058 1.4412 1.4412 1.5655 1.5655 1.5912 1.5912 1.6093 1.6093 1.8745 1.8745 1.9201 1.9201 9.8920 9.8920 11.2655 11.2655 11.5815 11.5815 11.5973 11.5973 k = 0.0000 0.3194-0.0000 ( 3539 PWs) bands (ev): -33.2673 -33.2673 -20.7846 -20.7846 -17.3910 -17.3910 -17.0759 -17.0759 -16.9998 -16.9998 -14.5885 -14.5885 -14.3068 -14.3068 -13.8334 -13.8334 -5.4582 -5.4582 -4.6071 -4.6071 -4.5643 -4.5643 0.8707 0.8707 1.3006 1.3006 1.3067 1.3067 1.4198 1.4198 1.5573 1.5573 1.5852 1.5852 1.6030 1.6030 1.8706 1.8706 1.9163 1.9163 9.9764 9.9764 11.2822 11.2822 11.6205 11.6205 11.6370 11.6370 k = 0.0000 0.3333-0.0000 ( 3523 PWs) bands (ev): -33.2671 -33.2671 -20.7840 -20.7840 -17.4073 -17.4073 -17.0769 -17.0769 -16.9997 -16.9997 -14.5868 -14.5868 -14.3066 -14.3066 -13.8068 -13.8068 -5.4583 -5.4583 -4.6080 -4.6080 -4.5629 -4.5629 0.8404 0.8404 1.2998 1.2998 1.3076 1.3076 1.4001 1.4001 1.5494 1.5494 1.5794 1.5794 1.5970 1.5970 1.8670 1.8670 1.9126 1.9126 10.0606 10.0606 11.2986 11.2986 11.6588 11.6588 11.6761 11.6761 k = 0.0000 0.3472-0.0000 ( 3527 PWs) bands (ev): -33.2669 -33.2669 -20.7835 -20.7835 -17.4226 -17.4226 -17.0779 -17.0779 -16.9996 -16.9996 -14.5853 -14.5853 -14.3064 -14.3064 -13.7816 -13.7816 -5.4583 -5.4583 -4.6088 -4.6088 -4.5615 -4.5615 0.8112 0.8112 1.2990 1.2990 1.3086 1.3086 1.3822 1.3822 1.5417 1.5417 1.5739 1.5739 1.5913 1.5913 1.8635 1.8635 1.9092 1.9092 10.1441 10.1441 11.3143 11.3143 11.6958 11.6958 11.7140 11.7140 k = 0.0000 0.3611-0.0000 ( 3523 PWs) bands (ev): -33.2667 -33.2667 -20.7830 -20.7830 -17.4368 -17.4368 -17.0788 -17.0788 -16.9995 -16.9995 -14.5840 -14.5840 -14.3062 -14.3062 -13.7581 -13.7581 -5.4583 -5.4583 -4.6095 -4.6095 -4.5602 -4.5602 0.7833 0.7833 1.2982 1.2982 1.3095 1.3095 1.3660 1.3660 1.5344 1.5344 1.5688 1.5688 1.5860 1.5860 1.8603 1.8603 1.9060 1.9060 10.2261 10.2261 11.3295 11.3295 11.7312 11.7312 11.7506 11.7506 k = 0.0000 0.3750-0.0000 ( 3523 PWs) bands (ev): -33.2665 -33.2665 -20.7825 -20.7825 -17.4500 -17.4500 -17.0797 -17.0797 -16.9994 -16.9994 -14.5828 -14.5828 -14.3060 -14.3060 -13.7362 -13.7362 -5.4583 -5.4583 -4.6102 -4.6102 -4.5590 -4.5590 0.7570 0.7570 1.2975 1.2975 1.3102 1.3102 1.3515 1.3515 1.5275 1.5275 1.5640 1.5640 1.5811 1.5811 1.8574 1.8574 1.9030 1.9030 10.3061 10.3061 11.3437 11.3437 11.7642 11.7642 11.7855 11.7855 k = 0.0000 0.3889-0.0000 ( 3531 PWs) bands (ev): -33.2664 -33.2664 -20.7821 -20.7821 -17.4619 -17.4619 -17.0804 -17.0804 -16.9993 -16.9993 -14.5818 -14.5818 -14.3059 -14.3059 -13.7162 -13.7162 -5.4584 -5.4584 -4.6108 -4.6108 -4.5579 -4.5579 0.7327 0.7327 1.2968 1.2968 1.3106 1.3106 1.3390 1.3390 1.5210 1.5210 1.5595 1.5595 1.5766 1.5766 1.8547 1.8547 1.9002 1.9002 10.3832 10.3832 11.3570 11.3570 11.7925 11.7925 11.8182 11.8182 k = 0.0000 0.4028-0.0000 ( 3543 PWs) bands (ev): -33.2662 -33.2662 -20.7817 -20.7817 -17.4725 -17.4725 -17.0811 -17.0811 -16.9993 -16.9993 -14.5810 -14.5810 -14.3058 -14.3058 -13.6982 -13.6982 -5.4584 -5.4584 -4.6113 -4.6113 -4.5569 -4.5569 0.7107 0.7107 1.2962 1.2962 1.3102 1.3102 1.3289 1.3289 1.5152 1.5152 1.5556 1.5556 1.5726 1.5726 1.8523 1.8523 1.8978 1.8978 10.4563 10.4563 11.3690 11.3690 11.8077 11.8077 11.8390 11.8390 k = 0.0000 0.4167-0.0000 ( 3543 PWs) bands (ev): -33.2661 -33.2661 -20.7814 -20.7814 -17.4818 -17.4818 -17.0817 -17.0817 -16.9992 -16.9992 -14.5803 -14.5803 -14.3057 -14.3057 -13.6824 -13.6824 -5.4584 -5.4584 -4.6118 -4.6118 -4.5561 -4.5561 0.6911 0.6911 1.2956 1.2956 1.3077 1.3077 1.3224 1.3224 1.5099 1.5099 1.5520 1.5520 1.5690 1.5690 1.8502 1.8502 1.8957 1.8957 10.5245 10.5245 11.3799 11.3799 11.8072 11.8072 11.8607 11.8607 k = 0.0000 0.4306-0.0000 ( 3547 PWs) bands (ev): -33.2660 -33.2660 -20.7811 -20.7811 -17.4898 -17.4898 -17.0822 -17.0822 -16.9992 -16.9992 -14.5796 -14.5796 -14.3056 -14.3056 -13.6689 -13.6689 -5.4584 -5.4584 -4.6122 -4.6122 -4.5553 -4.5553 0.6741 0.6741 1.2952 1.2952 1.3028 1.3028 1.3198 1.3198 1.5054 1.5054 1.5490 1.5490 1.5660 1.5660 1.8484 1.8484 1.8938 1.8938 10.5863 10.5863 11.3893 11.3893 11.8002 11.8002 11.8826 11.8826 k = 0.0000 0.4444-0.0000 ( 3543 PWs) bands (ev): -33.2659 -33.2659 -20.7808 -20.7808 -17.4963 -17.4963 -17.0826 -17.0826 -16.9991 -16.9991 -14.5791 -14.5791 -14.3055 -14.3055 -13.6576 -13.6576 -5.4585 -5.4585 -4.6126 -4.6126 -4.5547 -4.5547 0.6600 0.6600 1.2948 1.2948 1.2973 1.2973 1.3193 1.3193 1.5015 1.5015 1.5465 1.5465 1.5635 1.5635 1.8469 1.8469 1.8923 1.8923 10.6403 10.6403 11.3972 11.3972 11.7906 11.7906 11.9017 11.9017 k = 0.0000 0.4583-0.0000 ( 3538 PWs) bands (ev): -33.2658 -33.2658 -20.7806 -20.7806 -17.5014 -17.5014 -17.0829 -17.0829 -16.9991 -16.9991 -14.5787 -14.5787 -14.3054 -14.3054 -13.6488 -13.6488 -5.4585 -5.4585 -4.6128 -4.6128 -4.5542 -4.5542 0.6489 0.6489 1.2926 1.2926 1.2944 1.2944 1.3193 1.3193 1.4985 1.4985 1.5445 1.5445 1.5615 1.5615 1.8458 1.8458 1.8912 1.8912 10.6848 10.6848 11.4035 11.4035 11.7805 11.7805 11.9171 11.9171 k = 0.0000 0.4722-0.0000 ( 3538 PWs) bands (ev): -33.2657 -33.2657 -20.7805 -20.7805 -17.5051 -17.5051 -17.0832 -17.0832 -16.9990 -16.9990 -14.5785 -14.5785 -14.3053 -14.3053 -13.6424 -13.6424 -5.4585 -5.4585 -4.6130 -4.6130 -4.5538 -4.5538 0.6409 0.6409 1.2891 1.2891 1.2942 1.2942 1.3195 1.3195 1.4963 1.4963 1.5431 1.5431 1.5601 1.5601 1.8450 1.8450 1.8903 1.8903 10.7182 10.7182 11.4080 11.4080 11.7717 11.7717 11.9284 11.9284 k = 0.0000 0.4861-0.0000 ( 3538 PWs) bands (ev): -33.2657 -33.2657 -20.7804 -20.7804 -17.5073 -17.5073 -17.0833 -17.0833 -16.9990 -16.9990 -14.5783 -14.5783 -14.3053 -14.3053 -13.6386 -13.6386 -5.4585 -5.4585 -4.6131 -4.6131 -4.5536 -4.5536 0.6360 0.6360 1.2870 1.2870 1.2941 1.2941 1.3197 1.3197 1.4950 1.4950 1.5423 1.5423 1.5592 1.5592 1.8445 1.8445 1.8898 1.8898 10.7390 10.7390 11.4108 11.4108 11.7656 11.7656 11.9353 11.9353 k = 0.0000 0.5000-0.0000 ( 3546 PWs) bands (ev): -33.2657 -33.2657 -20.7804 -20.7804 -17.5081 -17.5081 -17.0833 -17.0833 -16.9990 -16.9990 -14.5783 -14.5783 -14.3053 -14.3053 -13.6374 -13.6374 -5.4585 -5.4585 -4.6132 -4.6132 -4.5536 -4.5536 0.6344 0.6344 1.2862 1.2862 1.2940 1.2940 1.3198 1.3198 1.4945 1.4945 1.5420 1.5420 1.5589 1.5589 1.8443 1.8443 1.8896 1.8896 10.7460 10.7460 11.4117 11.4117 11.7634 11.7634 11.9375 11.9375 k = 0.0000 0.5000-0.0000 ( 3546 PWs) bands (ev): -33.2657 -33.2657 -20.7804 -20.7804 -17.5081 -17.5081 -17.0833 -17.0833 -16.9990 -16.9990 -14.5783 -14.5783 -14.3053 -14.3053 -13.6374 -13.6374 -5.4585 -5.4585 -4.6132 -4.6132 -4.5536 -4.5536 0.6344 0.6344 1.2862 1.2862 1.2940 1.2940 1.3198 1.3198 1.4945 1.4945 1.5420 1.5420 1.5589 1.5589 1.8443 1.8443 1.8896 1.8896 10.7460 10.7460 11.4117 11.4117 11.7634 11.7634 11.9375 11.9375 k = 0.0139 0.5000-0.0000 ( 3538 PWs) bands (ev): -33.2657 -33.2657 -20.7804 -20.7804 -17.5081 -17.5081 -17.0839 -17.0839 -16.9996 -16.9996 -14.5774 -14.5774 -14.3044 -14.3044 -13.6373 -13.6373 -5.4586 -5.4586 -4.6133 -4.6133 -4.5536 -4.5536 0.6343 0.6343 1.2835 1.2835 1.2939 1.2939 1.3195 1.3195 1.4931 1.4931 1.5363 1.5363 1.5686 1.5686 1.8434 1.8434 1.8887 1.8887 10.7481 10.7481 11.4123 11.4123 11.7641 11.7641 11.9371 11.9371 k = 0.0278 0.5000-0.0000 ( 3534 PWs) bands (ev): -33.2657 -33.2657 -20.7803 -20.7803 -17.5081 -17.5081 -17.0854 -17.0854 -17.0014 -17.0014 -14.5749 -14.5749 -14.3020 -14.3020 -13.6372 -13.6372 -5.4588 -5.4588 -4.6136 -4.6136 -4.5540 -4.5540 0.6341 0.6341 1.2755 1.2755 1.2934 1.2934 1.3189 1.3189 1.4896 1.4896 1.5294 1.5294 1.5864 1.5864 1.8406 1.8406 1.8860 1.8860 10.7544 10.7544 11.4139 11.4139 11.7661 11.7661 11.9359 11.9359 k = 0.0417 0.5000-0.0000 ( 3534 PWs) bands (ev): -33.2656 -33.2656 -20.7802 -20.7802 -17.5082 -17.5082 -17.0882 -17.0882 -17.0042 -17.0042 -14.5710 -14.5710 -14.2978 -14.2978 -13.6371 -13.6371 -5.4593 -5.4593 -4.6141 -4.6141 -4.5545 -4.5545 0.6337 0.6337 1.2624 1.2624 1.2926 1.2926 1.3180 1.3180 1.4856 1.4856 1.5245 1.5245 1.6073 1.6073 1.8358 1.8358 1.8819 1.8819 10.7647 10.7647 11.4164 11.4164 11.7693 11.7693 11.9337 11.9337 k = 0.0556 0.5000-0.0000 ( 3534 PWs) bands (ev): -33.2655 -33.2655 -20.7800 -20.7800 -17.5084 -17.5084 -17.0924 -17.0924 -17.0078 -17.0078 -14.5657 -14.5657 -14.2918 -14.2918 -13.6368 -13.6368 -5.4599 -5.4599 -4.6149 -4.6149 -4.5551 -4.5551 0.6332 0.6332 1.2451 1.2451 1.2911 1.2911 1.3172 1.3172 1.4823 1.4823 1.5207 1.5207 1.6299 1.6299 1.8287 1.8287 1.8767 1.8767 10.7791 10.7791 11.4199 11.4199 11.7736 11.7736 11.9302 11.9302 k = 0.0694 0.5000-0.0000 ( 3526 PWs) bands (ev): -33.2654 -33.2654 -20.7798 -20.7798 -17.5085 -17.5085 -17.0981 -17.0981 -17.0118 -17.0118 -14.5593 -14.5593 -14.2839 -14.2839 -13.6366 -13.6366 -5.4606 -5.4606 -4.6159 -4.6159 -4.5559 -4.5559 0.6325 0.6325 1.2243 1.2243 1.2887 1.2887 1.3165 1.3165 1.4804 1.4804 1.5174 1.5174 1.6535 1.6535 1.8193 1.8193 1.8708 1.8708 10.7975 10.7975 11.4244 11.4244 11.7786 11.7786 11.9249 11.9249 k = 0.0833 0.5000-0.0000 ( 3522 PWs) bands (ev): -33.2653 -33.2653 -20.7795 -20.7795 -17.5088 -17.5088 -17.1056 -17.1056 -17.0158 -17.0158 -14.5522 -14.5522 -14.2740 -14.2740 -13.6362 -13.6362 -5.4615 -5.4615 -4.6172 -4.6172 -4.5569 -4.5569 0.6317 0.6317 1.2009 1.2009 1.2853 1.2853 1.3160 1.3160 1.4798 1.4798 1.5142 1.5142 1.6775 1.6775 1.8076 1.8076 1.8645 1.8645 10.8196 10.8196 11.4298 11.4298 11.7842 11.7842 11.9178 11.9178 k = 0.0972 0.5000-0.0000 ( 3526 PWs) bands (ev): -33.2652 -33.2652 -20.7792 -20.7792 -17.5090 -17.5090 -17.1151 -17.1151 -17.0196 -17.0196 -14.5446 -14.5446 -14.2619 -14.2619 -13.6358 -13.6358 -5.4626 -5.4626 -4.6188 -4.6188 -4.5579 -4.5579 0.6306 0.6306 1.1756 1.1756 1.2803 1.2803 1.3159 1.3159 1.4804 1.4804 1.5111 1.5111 1.7017 1.7017 1.7938 1.7938 1.8579 1.8579 10.8454 10.8454 11.4360 11.4360 11.7899 11.7899 11.9092 11.9092 k = 0.1111 0.5000-0.0000 ( 3530 PWs) bands (ev): -33.2651 -33.2651 -20.7788 -20.7788 -17.5093 -17.5093 -17.1265 -17.1265 -17.0231 -17.0231 -14.5368 -14.5368 -14.2477 -14.2477 -13.6353 -13.6353 -5.4638 -5.4638 -4.6206 -4.6206 -4.5590 -4.5590 0.6294 0.6294 1.1490 1.1490 1.2735 1.2735 1.3162 1.3162 1.4817 1.4817 1.5081 1.5081 1.7256 1.7256 1.7786 1.7786 1.8512 1.8512 10.8745 10.8745 11.4429 11.4429 11.7955 11.7955 11.8993 11.8993 k = 0.1250 0.5000-0.0000 ( 3528 PWs) bands (ev): -33.2649 -33.2649 -20.7784 -20.7784 -17.5096 -17.5096 -17.1399 -17.1399 -17.0259 -17.0259 -14.5290 -14.5290 -14.2312 -14.2312 -13.6348 -13.6348 -5.4652 -5.4652 -4.6227 -4.6227 -4.5601 -4.5601 0.6281 0.6281 1.1216 1.1216 1.2648 1.2648 1.3169 1.3169 1.4831 1.4831 1.5056 1.5056 1.7480 1.7480 1.7636 1.7636 1.8442 1.8442 10.9067 10.9067 11.4505 11.4505 11.8005 11.8005 11.8884 11.8884 k = 0.1389 0.5000-0.0000 ( 3528 PWs) bands (ev): -33.2647 -33.2647 -20.7780 -20.7780 -17.5099 -17.5099 -17.1549 -17.1549 -17.0283 -17.0283 -14.5216 -14.5216 -14.2125 -14.2125 -13.6341 -13.6341 -5.4667 -5.4667 -4.6251 -4.6251 -4.5611 -4.5611 0.6266 0.6266 1.0936 1.0936 1.2538 1.2538 1.3179 1.3179 1.4838 1.4838 1.5045 1.5045 1.7436 1.7436 1.7744 1.7744 1.8369 1.8369 10.9417 10.9417 11.4588 11.4588 11.8046 11.8046 11.8768 11.8768 k = 0.1528 0.5000-0.0000 ( 3536 PWs) bands (ev): -33.2645 -33.2645 -20.7775 -20.7775 -17.5103 -17.5103 -17.1714 -17.1714 -17.0302 -17.0302 -14.5147 -14.5147 -14.1917 -14.1917 -13.6334 -13.6334 -5.4683 -5.4683 -4.6278 -4.6278 -4.5621 -4.5621 0.6248 0.6248 1.0653 1.0653 1.2404 1.2404 1.3193 1.3193 1.4827 1.4827 1.5054 1.5054 1.7272 1.7272 1.7965 1.7965 1.8295 1.8295 10.9791 10.9791 11.4675 11.4675 11.8075 11.8075 11.8645 11.8645 k = 0.1667 0.5000-0.0000 ( 3548 PWs) bands (ev): -33.2643 -33.2643 -20.7770 -20.7770 -17.5107 -17.5107 -17.1891 -17.1891 -17.0317 -17.0317 -14.5083 -14.5083 -14.1690 -14.1690 -13.6325 -13.6325 -5.4700 -5.4700 -4.6308 -4.6308 -4.5631 -4.5631 0.6229 0.6229 1.0371 1.0371 1.2244 1.2244 1.3209 1.3209 1.4798 1.4798 1.5086 1.5086 1.7110 1.7110 1.8159 1.8159 1.8243 1.8243 11.0185 11.0185 11.4767 11.4767 11.8090 11.8090 11.8518 11.8518 k = 0.1806 0.5000-0.0000 ( 3536 PWs) bands (ev): -33.2641 -33.2641 -20.7765 -20.7765 -17.5112 -17.5112 -17.2077 -17.2077 -17.0329 -17.0329 -14.5024 -14.5024 -14.1446 -14.1446 -13.6315 -13.6315 -5.4718 -5.4718 -4.6340 -4.6340 -4.5639 -4.5639 0.6207 0.6207 1.0091 1.0091 1.2058 1.2058 1.3228 1.3228 1.4756 1.4756 1.5132 1.5132 1.6959 1.6959 1.8122 1.8122 1.8412 1.8412 11.0594 11.0594 11.4862 11.4862 11.8086 11.8086 11.8390 11.8390 k = 0.1944 0.5000-0.0000 ( 3544 PWs) bands (ev): -33.2639 -33.2639 -20.7760 -20.7760 -17.5116 -17.5116 -17.2270 -17.2270 -17.0339 -17.0339 -14.4972 -14.4972 -14.1188 -14.1188 -13.6304 -13.6304 -5.4737 -5.4737 -4.6375 -4.6375 -4.5647 -4.5647 0.6183 0.6183 0.9813 0.9813 1.1845 1.1845 1.3248 1.3248 1.4707 1.4707 1.5187 1.5187 1.6822 1.6822 1.8040 1.8040 1.8616 1.8616 11.1013 11.1013 11.4960 11.4960 11.8061 11.8061 11.8262 11.8262 k = 0.2083 0.5000-0.0000 ( 3544 PWs) bands (ev): -33.2637 -33.2637 -20.7754 -20.7754 -17.5121 -17.5121 -17.2468 -17.2468 -17.0346 -17.0346 -14.4925 -14.4925 -14.0919 -14.0919 -13.6291 -13.6291 -5.4757 -5.4757 -4.6412 -4.6412 -4.5653 -4.5653 0.6156 0.6156 0.9541 0.9541 1.1608 1.1608 1.3271 1.3271 1.4654 1.4654 1.5248 1.5248 1.6701 1.6701 1.7953 1.7953 1.8814 1.8814 11.1437 11.1437 11.5059 11.5059 11.8008 11.8008 11.8144 11.8144 k = 0.2222 0.5000-0.0000 ( 3546 PWs) bands (ev): -33.2634 -33.2634 -20.7748 -20.7748 -17.5126 -17.5126 -17.2668 -17.2668 -17.0352 -17.0352 -14.4884 -14.4884 -14.0642 -14.0642 -13.6277 -13.6277 -5.4777 -5.4777 -4.6451 -4.6451 -4.5658 -4.5658 0.6125 0.6125 0.9274 0.9274 1.1350 1.1350 1.3296 1.3296 1.4598 1.4598 1.5312 1.5312 1.6597 1.6597 1.7863 1.7863 1.9004 1.9004 11.1860 11.1860 11.5159 11.5159 11.7921 11.7921 11.8043 11.8043 k = 0.2361 0.5000-0.0000 ( 3542 PWs) bands (ev): -33.2632 -33.2632 -20.7742 -20.7742 -17.5131 -17.5131 -17.2868 -17.2868 -17.0356 -17.0356 -14.4847 -14.4847 -14.0361 -14.0361 -13.6260 -13.6260 -5.4798 -5.4798 -4.6491 -4.6491 -4.5662 -4.5662 0.6091 0.6091 0.9014 0.9014 1.1074 1.1074 1.3323 1.3323 1.4540 1.4540 1.5379 1.5379 1.6510 1.6510 1.7772 1.7772 1.9185 1.9185 11.2275 11.2275 11.5259 11.5259 11.7807 11.7807 11.7953 11.7953 k = 0.2500 0.5000-0.0000 ( 3552 PWs) bands (ev): -33.2629 -33.2629 -20.7736 -20.7736 -17.5136 -17.5136 -17.3068 -17.3068 -17.0359 -17.0359 -14.4815 -14.4815 -14.0079 -14.0079 -13.6241 -13.6241 -5.4820 -5.4820 -4.6532 -4.6532 -4.5666 -4.5666 0.6053 0.6053 0.8762 0.8762 1.0784 1.0784 1.3350 1.3350 1.4482 1.4482 1.5447 1.5447 1.6439 1.6439 1.7679 1.7679 1.9357 1.9357 11.2679 11.2679 11.5358 11.5358 11.7684 11.7684 11.7859 11.7859 k = 0.2639 0.5000-0.0000 ( 3540 PWs) bands (ev): -33.2627 -33.2627 -20.7730 -20.7730 -17.5141 -17.5141 -17.3264 -17.3264 -17.0362 -17.0362 -14.4787 -14.4787 -13.9798 -13.9798 -13.6220 -13.6220 -5.4841 -5.4841 -4.6573 -4.6573 -4.5668 -4.5668 0.6010 0.6010 0.8519 0.8519 1.0487 1.0487 1.3380 1.3380 1.4423 1.4423 1.5515 1.5515 1.6384 1.6384 1.7587 1.7587 1.9519 1.9519 11.3066 11.3066 11.5455 11.5455 11.7560 11.7560 11.7757 11.7757 k = 0.2778 0.5000-0.0000 ( 3544 PWs) bands (ev): -33.2625 -33.2625 -20.7725 -20.7725 -17.5147 -17.5147 -17.3456 -17.3456 -17.0364 -17.0364 -14.4761 -14.4761 -13.9523 -13.9523 -13.6195 -13.6195 -5.4862 -5.4862 -4.6615 -4.6615 -4.5669 -4.5669 0.5962 0.5962 0.8285 0.8285 1.0187 1.0187 1.3410 1.3410 1.4364 1.4364 1.5583 1.5583 1.6342 1.6342 1.7494 1.7494 1.9673 1.9673 11.3433 11.3433 11.5550 11.5550 11.7438 11.7438 11.7645 11.7645 k = 0.2917 0.5000-0.0000 ( 3532 PWs) bands (ev): -33.2622 -33.2622 -20.7719 -20.7719 -17.5153 -17.5153 -17.3641 -17.3641 -17.0365 -17.0365 -14.4739 -14.4739 -13.9256 -13.9256 -13.6166 -13.6166 -5.4883 -5.4883 -4.6657 -4.6657 -4.5670 -4.5670 0.5907 0.5907 0.8062 0.8062 0.9890 0.9890 1.3441 1.3441 1.4306 1.4306 1.5649 1.5649 1.6311 1.6311 1.7402 1.7402 1.9817 1.9817 11.3776 11.3776 11.5643 11.5643 11.7321 11.7321 11.7525 11.7525 k = 0.3056 0.5000-0.0000 ( 3532 PWs) bands (ev): -33.2620 -33.2620 -20.7713 -20.7713 -17.5159 -17.5159 -17.3820 -17.3820 -17.0366 -17.0366 -14.4719 -14.4719 -13.9001 -13.9001 -13.6134 -13.6134 -5.4904 -5.4904 -4.6698 -4.6698 -4.5670 -4.5670 0.5846 0.5846 0.7850 0.7850 0.9601 0.9601 1.3473 1.3473 1.4249 1.4249 1.5713 1.5713 1.6290 1.6290 1.7311 1.7311 1.9951 1.9951 11.4094 11.4094 11.5732 11.5732 11.7207 11.7207 11.7400 11.7400 k = 0.3194 0.5000-0.0000 ( 3532 PWs) bands (ev): -33.2618 -33.2618 -20.7708 -20.7708 -17.5165 -17.5165 -17.3990 -17.3990 -17.0366 -17.0366 -14.4702 -14.4702 -13.8759 -13.8759 -13.6096 -13.6096 -5.4924 -5.4924 -4.6737 -4.6737 -4.5669 -4.5669 0.5777 0.5777 0.7649 0.7649 0.9325 0.9325 1.3506 1.3506 1.4194 1.4194 1.5774 1.5774 1.6277 1.6277 1.7223 1.7223 2.0075 2.0075 11.4386 11.4386 11.5816 11.5816 11.7100 11.7100 11.7271 11.7271 k = 0.3333 0.5000-0.0000 ( 3536 PWs) bands (ev): -33.2616 -33.2616 -20.7702 -20.7702 -17.5172 -17.5172 -17.4151 -17.4151 -17.0366 -17.0366 -14.4687 -14.4687 -13.8535 -13.8535 -13.6054 -13.6054 -5.4944 -5.4944 -4.6776 -4.6776 -4.5669 -4.5669 0.5701 0.5701 0.7460 0.7460 0.9067 0.9067 1.3539 1.3539 1.4141 1.4141 1.5831 1.5831 1.6271 1.6271 1.7138 1.7138 2.0190 2.0190 11.4652 11.4652 11.5896 11.5896 11.6998 11.6998 11.7142 11.7142 k = 0.3472 0.5000-0.0000 ( 3526 PWs) bands (ev): -33.2613 -33.2613 -20.7697 -20.7697 -17.5179 -17.5179 -17.4301 -17.4301 -17.0366 -17.0366 -14.4673 -14.4673 -13.8329 -13.8329 -13.6007 -13.6007 -5.4962 -5.4962 -4.6812 -4.6812 -4.5667 -4.5667 0.5617 0.5617 0.7285 0.7285 0.8830 0.8830 1.3572 1.3572 1.4091 1.4091 1.5883 1.5883 1.6271 1.6271 1.7057 1.7057 2.0296 2.0296 11.4892 11.4892 11.5971 11.5971 11.6904 11.6904 11.7014 11.7014 k = 0.3611 0.5000-0.0000 ( 3530 PWs) bands (ev): -33.2612 -33.2612 -20.7693 -20.7693 -17.5187 -17.5187 -17.4439 -17.4439 -17.0366 -17.0366 -14.4661 -14.4661 -13.8144 -13.8144 -13.5955 -13.5955 -5.4980 -5.4980 -4.6847 -4.6847 -4.5666 -4.5666 0.5527 0.5527 0.7123 0.7123 0.8616 0.8616 1.3604 1.3604 1.4044 1.4044 1.5929 1.5929 1.6276 1.6276 1.6981 1.6981 2.0392 2.0392 11.5107 11.5107 11.6040 11.6040 11.6817 11.6817 11.6890 11.6890 k = 0.3750 0.5000-0.0000 ( 3526 PWs) bands (ev): -33.2610 -33.2610 -20.7688 -20.7688 -17.5196 -17.5196 -17.4565 -17.4565 -17.0366 -17.0366 -14.4651 -14.4651 -13.7981 -13.7981 -13.5898 -13.5898 -5.4996 -5.4996 -4.6879 -4.6879 -4.5664 -4.5664 0.5432 0.5432 0.6975 0.6975 0.8427 0.8427 1.3635 1.3635 1.4000 1.4000 1.5969 1.5969 1.6285 1.6285 1.6910 1.6910 2.0478 2.0478 11.5298 11.5298 11.6104 11.6104 11.6737 11.6737 11.6771 11.6771 k = 0.3889 0.5000-0.0000 ( 3538 PWs) bands (ev): -33.2608 -33.2608 -20.7684 -20.7684 -17.5207 -17.5207 -17.4676 -17.4676 -17.0366 -17.0366 -14.4642 -14.4642 -13.7839 -13.7839 -13.5839 -13.5839 -5.5011 -5.5011 -4.6908 -4.6908 -4.5663 -4.5663 0.5334 0.5334 0.6842 0.6842 0.8263 0.8263 1.3665 1.3665 1.3960 1.3960 1.6002 1.6002 1.6297 1.6297 1.6845 1.6845 2.0555 2.0555 11.5465 11.5465 11.6161 11.6161 11.6660 11.6660 11.6664 11.6664 k = 0.4028 0.5000-0.0000 ( 3538 PWs) bands (ev): -33.2607 -33.2607 -20.7681 -20.7681 -17.5220 -17.5220 -17.4773 -17.4773 -17.0365 -17.0365 -14.4635 -14.4635 -13.7719 -13.7719 -13.5778 -13.5778 -5.5025 -5.5025 -4.6935 -4.6935 -4.5661 -4.5661 0.5236 0.5236 0.6723 0.6723 0.8124 0.8124 1.3693 1.3693 1.3923 1.3923 1.6028 1.6028 1.6311 1.6311 1.6788 1.6788 2.0623 2.0623 11.5611 11.5611 11.6212 11.6212 11.6559 11.6559 11.6600 11.6600 k = 0.4167 0.5000-0.0000 ( 3534 PWs) bands (ev): -33.2605 -33.2605 -20.7677 -20.7677 -17.5235 -17.5235 -17.4853 -17.4853 -17.0365 -17.0365 -14.4628 -14.4628 -13.7620 -13.7620 -13.5718 -13.5718 -5.5037 -5.5037 -4.6958 -4.6958 -4.5659 -4.5659 0.5142 0.5142 0.6620 0.6620 0.8008 0.8008 1.3719 1.3719 1.3891 1.3891 1.6047 1.6047 1.6327 1.6327 1.6739 1.6739 2.0682 2.0682 11.5735 11.5735 11.6257 11.6257 11.6468 11.6468 11.6544 11.6544 k = 0.4306 0.5000-0.0000 ( 3534 PWs) bands (ev): -33.2604 -33.2604 -20.7675 -20.7675 -17.5253 -17.5253 -17.4917 -17.4917 -17.0365 -17.0365 -14.4623 -14.4623 -13.7539 -13.7539 -13.5661 -13.5661 -5.5048 -5.5048 -4.6978 -4.6978 -4.5658 -4.5658 0.5055 0.5055 0.6532 0.6532 0.7914 0.7914 1.3742 1.3742 1.3864 1.3864 1.6059 1.6059 1.6342 1.6342 1.6698 1.6698 2.0731 2.0731 11.5838 11.5838 11.6294 11.6294 11.6390 11.6390 11.6497 11.6497 k = 0.4444 0.5000-0.0000 ( 3536 PWs) bands (ev): -33.2603 -33.2603 -20.7672 -20.7672 -17.5273 -17.5273 -17.4964 -17.4964 -17.0364 -17.0364 -14.4618 -14.4618 -13.7476 -13.7476 -13.5611 -13.5611 -5.5056 -5.5056 -4.6995 -4.6995 -4.5657 -4.5657 0.4978 0.4978 0.6460 0.6460 0.7841 0.7841 1.3762 1.3762 1.3841 1.3841 1.6067 1.6067 1.6356 1.6356 1.6665 1.6665 2.0772 2.0772 11.5921 11.5921 11.6310 11.6310 11.6339 11.6339 11.6459 11.6459 k = 0.4583 0.5000-0.0000 ( 3540 PWs) bands (ev): -33.2603 -33.2603 -20.7671 -20.7671 -17.5292 -17.5292 -17.4998 -17.4998 -17.0364 -17.0364 -14.4615 -14.4615 -13.7430 -13.7430 -13.5569 -13.5569 -5.5063 -5.5063 -4.7008 -4.7008 -4.5656 -4.5656 0.4916 0.4916 0.6404 0.6404 0.7785 0.7785 1.3778 1.3778 1.3823 1.3823 1.6071 1.6071 1.6367 1.6367 1.6641 1.6641 2.0803 2.0803 11.5985 11.5985 11.6267 11.6267 11.6352 11.6352 11.6430 11.6430 k = 0.4722 0.5000-0.0000 ( 3536 PWs) bands (ev): -33.2602 -33.2602 -20.7669 -20.7669 -17.5309 -17.5309 -17.5019 -17.5019 -17.0364 -17.0364 -14.4612 -14.4612 -13.7397 -13.7397 -13.5538 -13.5538 -5.5068 -5.5068 -4.7017 -4.7017 -4.5655 -4.5655 0.4869 0.4869 0.6364 0.6364 0.7747 0.7747 1.3789 1.3789 1.3811 1.3811 1.6073 1.6073 1.6376 1.6376 1.6624 1.6624 2.0825 2.0825 11.6031 11.6031 11.6230 11.6230 11.6365 11.6365 11.6413 11.6413 k = 0.4861 0.5000-0.0000 ( 3532 PWs) bands (ev): -33.2602 -33.2602 -20.7669 -20.7669 -17.5320 -17.5320 -17.5031 -17.5031 -17.0364 -17.0364 -14.4610 -14.4610 -13.7378 -13.7378 -13.5519 -13.5519 -5.5071 -5.5071 -4.7023 -4.7023 -4.5655 -4.5655 0.4840 0.4840 0.6340 0.6340 0.7724 0.7724 1.3795 1.3795 1.3805 1.3805 1.6074 1.6074 1.6381 1.6381 1.6614 1.6614 2.0839 2.0839 11.6058 11.6058 11.6208 11.6208 11.6369 11.6369 11.6407 11.6407 k = 0.5000 0.5000-0.0000 ( 3532 PWs) bands (ev): -33.2602 -33.2602 -20.7668 -20.7668 -17.5323 -17.5323 -17.5035 -17.5035 -17.0364 -17.0364 -14.4610 -14.4610 -13.7372 -13.7372 -13.5512 -13.5512 -5.5072 -5.5072 -4.7025 -4.7025 -4.5654 -4.5654 0.4831 0.4831 0.6332 0.6332 0.7716 0.7716 1.3795 1.3795 1.3805 1.3805 1.6074 1.6074 1.6383 1.6383 1.6611 1.6611 2.0843 2.0843 11.6067 11.6067 11.6200 11.6200 11.6369 11.6369 11.6406 11.6406 k = 0.5000 0.5000-0.0000 ( 3532 PWs) bands (ev): -33.2602 -33.2602 -20.7668 -20.7668 -17.5323 -17.5323 -17.5035 -17.5035 -17.0364 -17.0364 -14.4610 -14.4610 -13.7372 -13.7372 -13.5512 -13.5512 -5.5072 -5.5072 -4.7025 -4.7025 -4.5654 -4.5654 0.4831 0.4831 0.6332 0.6332 0.7716 0.7716 1.3795 1.3795 1.3805 1.3805 1.6074 1.6074 1.6383 1.6383 1.6611 1.6611 2.0843 2.0843 11.6067 11.6067 11.6200 11.6200 11.6369 11.6369 11.6406 11.6406 k = 0.4900 0.4900-0.0000 ( 3534 PWs) bands (ev): -33.2602 -33.2602 -20.7669 -20.7669 -17.5319 -17.5319 -17.5031 -17.5031 -17.0364 -17.0364 -14.4610 -14.4610 -13.7378 -13.7378 -13.5519 -13.5519 -5.5071 -5.5071 -4.7023 -4.7023 -4.5655 -4.5655 0.4841 0.4841 0.6341 0.6341 0.7724 0.7724 1.3794 1.3794 1.3806 1.3806 1.6074 1.6074 1.6381 1.6381 1.6614 1.6614 2.0839 2.0839 11.6056 11.6056 11.6209 11.6209 11.6369 11.6369 11.6407 11.6407 k = 0.4800 0.4800-0.0000 ( 3538 PWs) bands (ev): -33.2602 -33.2602 -20.7669 -20.7669 -17.5307 -17.5307 -17.5019 -17.5019 -17.0364 -17.0364 -14.4612 -14.4612 -13.7398 -13.7398 -13.5539 -13.5539 -5.5068 -5.5068 -4.7017 -4.7017 -4.5655 -4.5655 0.4871 0.4871 0.6366 0.6366 0.7747 0.7747 1.3788 1.3788 1.3812 1.3812 1.6073 1.6073 1.6376 1.6376 1.6624 1.6624 2.0825 2.0825 11.6011 11.6011 11.6248 11.6248 11.6361 11.6361 11.6419 11.6419 k = 0.4700 0.4700-0.0000 ( 3538 PWs) bands (ev): -33.2603 -33.2603 -20.7671 -20.7671 -17.5287 -17.5287 -17.5000 -17.5000 -17.0364 -17.0364 -14.4615 -14.4615 -13.7430 -13.7430 -13.5573 -13.5573 -5.5063 -5.5063 -4.7007 -4.7007 -4.5656 -4.5656 0.4921 0.4921 0.6407 0.6407 0.7786 0.7786 1.3775 1.3775 1.3827 1.3827 1.6071 1.6071 1.6367 1.6367 1.6642 1.6642 2.0802 2.0802 11.5921 11.5921 11.6307 11.6307 11.6355 11.6355 11.6448 11.6448 k = 0.4600 0.4600-0.0000 ( 3528 PWs) bands (ev): -33.2603 -33.2603 -20.7673 -20.7673 -17.5259 -17.5259 -17.4973 -17.4973 -17.0364 -17.0364 -14.4618 -14.4618 -13.7475 -13.7475 -13.5621 -13.5621 -5.5056 -5.5056 -4.6994 -4.6994 -4.5657 -4.5657 0.4990 0.4990 0.6466 0.6466 0.7840 0.7840 1.3757 1.3757 1.3847 1.3847 1.6064 1.6064 1.6357 1.6357 1.6668 1.6668 2.0770 2.0770 11.5788 11.5788 11.6287 11.6287 11.6452 11.6452 11.6493 11.6493 k = 0.4500 0.4500-0.0000 ( 3528 PWs) bands (ev): -33.2604 -33.2604 -20.7675 -20.7675 -17.5223 -17.5223 -17.4938 -17.4938 -17.0365 -17.0365 -14.4622 -14.4622 -13.7533 -13.7533 -13.5682 -13.5682 -5.5047 -5.5047 -4.6976 -4.6976 -4.5658 -4.5658 0.5079 0.5079 0.6541 0.6541 0.7908 0.7908 1.3734 1.3734 1.3874 1.3874 1.6052 1.6052 1.6347 1.6347 1.6703 1.6703 2.0729 2.0729 11.5611 11.5611 11.6238 11.6238 11.6547 11.6547 11.6601 11.6601 k = 0.4400 0.4400-0.0000 ( 3534 PWs) bands (ev): -33.2606 -33.2606 -20.7678 -20.7678 -17.5180 -17.5180 -17.4896 -17.4896 -17.0365 -17.0365 -14.4628 -14.4628 -13.7603 -13.7603 -13.5756 -13.5756 -5.5036 -5.5036 -4.6956 -4.6956 -4.5660 -4.5660 0.5186 0.5186 0.6634 0.6634 0.7991 0.7991 1.3708 1.3708 1.3905 1.3905 1.6032 1.6032 1.6338 1.6338 1.6746 1.6746 2.0680 2.0680 11.5389 11.5389 11.6176 11.6176 11.6614 11.6614 11.6776 11.6776 k = 0.4300 0.4300-0.0000 ( 3534 PWs) bands (ev): -33.2607 -33.2607 -20.7681 -20.7681 -17.5129 -17.5129 -17.4847 -17.4847 -17.0365 -17.0365 -14.4635 -14.4635 -13.7685 -13.7685 -13.5843 -13.5843 -5.5024 -5.5024 -4.6932 -4.6932 -4.5662 -4.5662 0.5310 0.5310 0.6744 0.6744 0.8088 0.8088 1.3679 1.3679 1.3943 1.3943 1.6003 1.6003 1.6333 1.6333 1.6797 1.6797 2.0622 2.0622 11.5122 11.5122 11.6103 11.6103 11.6690 11.6690 11.6978 11.6978 k = 0.4200 0.4200-0.0000 ( 3534 PWs) bands (ev): -33.2609 -33.2609 -20.7685 -20.7685 -17.5070 -17.5070 -17.4790 -17.4790 -17.0366 -17.0366 -14.4643 -14.4643 -13.7779 -13.7779 -13.5942 -13.5942 -5.5010 -5.5010 -4.6905 -4.6905 -4.5664 -4.5664 0.5451 0.5451 0.6871 0.6871 0.8199 0.8199 1.3647 1.3647 1.3986 1.3986 1.5966 1.5966 1.6333 1.6333 1.6857 1.6857 2.0556 2.0556 11.4806 11.4806 11.6019 11.6019 11.6775 11.6775 11.7199 11.7199 k = 0.4100 0.4100-0.0000 ( 3530 PWs) bands (ev): -33.2610 -33.2610 -20.7690 -20.7690 -17.5004 -17.5004 -17.4726 -17.4726 -17.0366 -17.0366 -14.4651 -14.4651 -13.7885 -13.7885 -13.6054 -13.6054 -5.4995 -5.4995 -4.6875 -4.6875 -4.5666 -4.5666 0.5607 0.5607 0.7017 0.7017 0.8324 0.8324 1.3614 1.3614 1.4035 1.4035 1.5920 1.5920 1.6337 1.6337 1.6923 1.6923 2.0483 2.0483 11.4440 11.4440 11.5925 11.5925 11.6865 11.6865 11.7437 11.7437 k = 0.4000 0.4000-0.0000 ( 3526 PWs) bands (ev): -33.2612 -33.2612 -20.7694 -20.7694 -17.4931 -17.4931 -17.4654 -17.4654 -17.0366 -17.0366 -14.4661 -14.4661 -13.8001 -13.8001 -13.6177 -13.6177 -5.4978 -5.4978 -4.6842 -4.6842 -4.5669 -4.5669 0.5776 0.5776 0.7180 0.7180 0.8460 0.8460 1.3580 1.3580 1.4088 1.4088 1.5870 1.5870 1.6344 1.6344 1.6997 1.6997 2.0403 2.0403 11.4022 11.4022 11.5821 11.5821 11.6960 11.6960 11.7684 11.7684 k = 0.3900 0.3900-0.0000 ( 3528 PWs) bands (ev): -33.2614 -33.2614 -20.7700 -20.7700 -17.4851 -17.4851 -17.4576 -17.4576 -17.0366 -17.0366 -14.4673 -14.4673 -13.8128 -13.8128 -13.6313 -13.6313 -5.4960 -5.4960 -4.6808 -4.6808 -4.5671 -4.5671 0.5958 0.5958 0.7362 0.7362 0.8609 0.8609 1.3545 1.3545 1.4147 1.4147 1.5815 1.5815 1.6355 1.6355 1.7075 1.7075 2.0317 2.0317 11.3550 11.3550 11.5707 11.5707 11.7055 11.7055 11.7935 11.7935 k = 0.3800 0.3800-0.0000 ( 3528 PWs) bands (ev): -33.2617 -33.2617 -20.7705 -20.7705 -17.4764 -17.4764 -17.4491 -17.4491 -17.0366 -17.0366 -14.4685 -14.4685 -13.8266 -13.8266 -13.6459 -13.6459 -5.4942 -5.4942 -4.6771 -4.6771 -4.5674 -4.5674 0.6151 0.6151 0.7563 0.7563 0.8768 0.8768 1.3509 1.3509 1.4210 1.4210 1.5759 1.5759 1.6368 1.6368 1.7158 1.7158 2.0224 2.0224 11.3023 11.3023 11.5584 11.5584 11.7149 11.7149 11.8180 11.8180 k = 0.3700 0.3700-0.0000 ( 3538 PWs) bands (ev): -33.2619 -33.2619 -20.7712 -20.7712 -17.4671 -17.4671 -17.4399 -17.4399 -17.0366 -17.0366 -14.4700 -14.4700 -13.8413 -13.8413 -13.6616 -13.6616 -5.4923 -5.4923 -4.6733 -4.6733 -4.5676 -4.5676 0.6353 0.6353 0.7783 0.7783 0.8938 0.8938 1.3474 1.3474 1.4278 1.4278 1.5703 1.5703 1.6384 1.6384 1.7246 1.7246 2.0126 2.0126 11.2442 11.2442 11.5452 11.5452 11.7238 11.7238 11.8413 11.8413 k = 0.3600 0.3600-0.0000 ( 3542 PWs) bands (ev): -33.2622 -33.2622 -20.7718 -20.7718 -17.4571 -17.4571 -17.4300 -17.4300 -17.0366 -17.0366 -14.4715 -14.4715 -13.8568 -13.8568 -13.6783 -13.6783 -5.4903 -5.4903 -4.6693 -4.6693 -4.5679 -4.5679 0.6563 0.6563 0.8022 0.8022 0.9117 0.9117 1.3440 1.3440 1.4350 1.4350 1.5648 1.5648 1.6403 1.6403 1.7336 1.7336 2.0024 2.0024 11.1806 11.1806 11.5311 11.5311 11.7318 11.7318 11.8624 11.8624 k = 0.3500 0.3500-0.0000 ( 3538 PWs) bands (ev): -33.2625 -33.2625 -20.7725 -20.7725 -17.4466 -17.4466 -17.4195 -17.4195 -17.0365 -17.0365 -14.4733 -14.4733 -13.8732 -13.8732 -13.6960 -13.6960 -5.4883 -5.4883 -4.6652 -4.6652 -4.5682 -4.5682 0.6779 0.6779 0.8281 0.8281 0.9305 0.9305 1.3406 1.3406 1.4426 1.4426 1.5598 1.5598 1.6425 1.6425 1.7430 1.7430 1.9917 1.9917 11.1120 11.1120 11.5163 11.5163 11.7388 11.7388 11.8805 11.8805 k = 0.3400 0.3400-0.0000 ( 3530 PWs) bands (ev): -33.2627 -33.2627 -20.7732 -20.7732 -17.4355 -17.4355 -17.4084 -17.4084 -17.0364 -17.0364 -14.4752 -14.4752 -13.8903 -13.8903 -13.7145 -13.7145 -5.4863 -5.4863 -4.6611 -4.6611 -4.5685 -4.5685 0.7001 0.7001 0.8558 0.8558 0.9500 0.9500 1.3374 1.3374 1.4506 1.4506 1.5553 1.5553 1.6450 1.6450 1.7525 1.7525 1.9807 1.9807 11.0384 11.0384 11.5007 11.5007 11.7440 11.7440 11.8947 11.8947 k = 0.3300 0.3300-0.0000 ( 3536 PWs) bands (ev): -33.2630 -33.2630 -20.7740 -20.7740 -17.4240 -17.4240 -17.3967 -17.3967 -17.0363 -17.0363 -14.4773 -14.4773 -13.9081 -13.9081 -13.7339 -13.7339 -5.4842 -5.4842 -4.6570 -4.6570 -4.5688 -4.5688 0.7226 0.7226 0.8852 0.8852 0.9702 0.9702 1.3343 1.3343 1.4589 1.4589 1.5513 1.5513 1.6478 1.6478 1.7622 1.7622 1.9695 1.9695 10.9604 10.9604 11.4845 11.4845 11.7472 11.7472 11.9042 11.9042 k = 0.3200 0.3200-0.0000 ( 3534 PWs) bands (ev): -33.2633 -33.2633 -20.7747 -20.7747 -17.4120 -17.4120 -17.3844 -17.3844 -17.0361 -17.0361 -14.4796 -14.4796 -13.9266 -13.9266 -13.7541 -13.7541 -5.4822 -5.4822 -4.6528 -4.6528 -4.5691 -4.5691 0.7455 0.7455 0.9163 0.9163 0.9909 0.9909 1.3314 1.3314 1.4675 1.4675 1.5482 1.5482 1.6508 1.6508 1.7719 1.7719 1.9581 1.9581 10.8784 10.8784 11.4677 11.4677 11.7481 11.7481 11.9084 11.9084 k = 0.3100 0.3100-0.0000 ( 3537 PWs) bands (ev): -33.2637 -33.2637 -20.7755 -20.7755 -17.3995 -17.3995 -17.3716 -17.3716 -17.0359 -17.0359 -14.4822 -14.4822 -13.9455 -13.9455 -13.7749 -13.7749 -5.4802 -5.4802 -4.6487 -4.6487 -4.5694 -4.5694 0.7686 0.7686 0.9488 0.9488 1.0120 1.0120 1.3286 1.3286 1.4764 1.4764 1.5460 1.5460 1.6543 1.6543 1.7817 1.7817 1.9466 1.9466 10.7930 10.7930 11.4502 11.4502 11.7460 11.7460 11.9071 11.9071 k = 0.3000 0.3000-0.0000 ( 3543 PWs) bands (ev): -33.2640 -33.2640 -20.7764 -20.7764 -17.3866 -17.3866 -17.3583 -17.3583 -17.0357 -17.0357 -14.4850 -14.4850 -13.9649 -13.9649 -13.7964 -13.7964 -5.4783 -5.4783 -4.6447 -4.6447 -4.5697 -4.5697 0.7919 0.7919 0.9824 0.9824 1.0337 1.0337 1.3260 1.3260 1.4855 1.4855 1.5448 1.5448 1.6581 1.6581 1.7915 1.7915 1.9351 1.9351 10.7047 10.7047 11.4323 11.4323 11.7409 11.7409 11.8999 11.8999 k = 0.2900 0.2900-0.0000 ( 3553 PWs) bands (ev): -33.2643 -33.2643 -20.7772 -20.7772 -17.3735 -17.3735 -17.3445 -17.3445 -17.0354 -17.0354 -14.4881 -14.4881 -13.9845 -13.9845 -13.8185 -13.8185 -5.4764 -5.4764 -4.6408 -4.6408 -4.5701 -4.5701 0.8154 0.8154 1.0167 1.0167 1.0560 1.0560 1.3237 1.3237 1.4949 1.4949 1.5447 1.5447 1.6623 1.6623 1.8012 1.8012 1.9237 1.9237 10.6141 10.6141 11.4139 11.4139 11.7323 11.7323 11.8869 11.8869 k = 0.2800 0.2800-0.0000 ( 3549 PWs) bands (ev): -33.2647 -33.2647 -20.7781 -20.7781 -17.3600 -17.3600 -17.3302 -17.3302 -17.0351 -17.0351 -14.4914 -14.4914 -14.0044 -14.0044 -13.8410 -13.8410 -5.4746 -5.4746 -4.6369 -4.6369 -4.5704 -4.5704 0.8390 0.8390 1.0503 1.0503 1.0800 1.0800 1.3215 1.3215 1.5043 1.5043 1.5458 1.5458 1.6669 1.6669 1.8107 1.8107 1.9126 1.9126 10.5217 10.5217 11.3953 11.3953 11.7202 11.7202 11.8683 11.8683 k = 0.2700 0.2700-0.0000 ( 3545 PWs) bands (ev): -33.2650 -33.2650 -20.7789 -20.7789 -17.3463 -17.3463 -17.3156 -17.3156 -17.0347 -17.0347 -14.4951 -14.4951 -14.0244 -14.0244 -13.8640 -13.8640 -5.4729 -5.4729 -4.6332 -4.6332 -4.5708 -4.5708 0.8627 0.8627 1.0807 1.0807 1.1078 1.1078 1.3196 1.3196 1.5139 1.5139 1.5483 1.5483 1.6719 1.6719 1.8201 1.8201 1.9019 1.9019 10.4280 10.4280 11.3763 11.3763 11.7044 11.7044 11.8441 11.8441 k = 0.2600 0.2600-0.0000 ( 3549 PWs) bands (ev): -33.2654 -33.2654 -20.7798 -20.7798 -17.3323 -17.3323 -17.3006 -17.3006 -17.0342 -17.0342 -14.4992 -14.4992 -14.0444 -14.0444 -13.8873 -13.8873 -5.4713 -5.4713 -4.6297 -4.6297 -4.5712 -4.5712 0.8864 0.8864 1.1060 1.1060 1.1409 1.1409 1.3179 1.3179 1.5236 1.5236 1.5521 1.5521 1.6773 1.6773 1.8291 1.8291 1.8919 1.8919 10.3336 10.3336 11.3571 11.3571 11.6849 11.6849 11.8140 11.8140 k = 0.2500 0.2500-0.0000 ( 3553 PWs) bands (ev): -33.2657 -33.2657 -20.7807 -20.7807 -17.3183 -17.3183 -17.2852 -17.2852 -17.0337 -17.0337 -14.5037 -14.5037 -14.0643 -14.0643 -13.9108 -13.9108 -5.4697 -5.4697 -4.6263 -4.6263 -4.5717 -4.5717 0.9101 0.9101 1.1277 1.1277 1.1773 1.1773 1.3166 1.3166 1.5332 1.5332 1.5573 1.5573 1.6830 1.6830 1.8374 1.8374 1.8829 1.8829 10.2389 10.2389 11.3378 11.3378 11.6619 11.6619 11.7774 11.7774 k = 0.2400 0.2400-0.0000 ( 3553 PWs) bands (ev): -33.2661 -33.2661 -20.7816 -20.7816 -17.3041 -17.3041 -17.2697 -17.2697 -17.0332 -17.0332 -14.5085 -14.5085 -14.0839 -14.0839 -13.9344 -13.9344 -5.4683 -5.4683 -4.6231 -4.6231 -4.5722 -4.5722 0.9337 0.9337 1.1476 1.1476 1.2149 1.2149 1.3157 1.3157 1.5429 1.5429 1.5640 1.5640 1.6890 1.6890 1.8444 1.8444 1.8759 1.8759 10.1443 10.1443 11.3185 11.3185 11.6358 11.6358 11.7344 11.7344 k = 0.2300 0.2300-0.0000 ( 3561 PWs) bands (ev): -33.2664 -33.2664 -20.7825 -20.7825 -17.2899 -17.2899 -17.2539 -17.2539 -17.0326 -17.0326 -14.5139 -14.5139 -14.1032 -14.1032 -13.9582 -13.9582 -5.4669 -5.4669 -4.6201 -4.6201 -4.5727 -4.5727 0.9572 0.9572 1.1661 1.1661 1.2521 1.2521 1.3159 1.3159 1.5525 1.5525 1.5721 1.5721 1.6952 1.6952 1.8480 1.8480 1.8729 1.8729 10.0503 10.0503 11.2991 11.2991 11.6068 11.6068 11.6873 11.6873 k = 0.2200 0.2200-0.0000 ( 3561 PWs) bands (ev): -33.2668 -33.2668 -20.7833 -20.7833 -17.2757 -17.2757 -17.2380 -17.2380 -17.0319 -17.0319 -14.5197 -14.5197 -14.1220 -14.1220 -13.9819 -13.9819 -5.4657 -5.4657 -4.6172 -4.6172 -4.5733 -4.5733 0.9806 0.9806 1.1833 1.1833 1.2855 1.2855 1.3199 1.3199 1.5623 1.5623 1.5816 1.5816 1.7014 1.7014 1.8470 1.8470 1.8755 1.8755 9.9573 9.9573 11.2799 11.2799 11.5752 11.5752 11.6388 11.6388 k = 0.2100 0.2100-0.0000 ( 3557 PWs) bands (ev): -33.2671 -33.2671 -20.7842 -20.7842 -17.2616 -17.2616 -17.2221 -17.2221 -17.0311 -17.0311 -14.5260 -14.5260 -14.1402 -14.1402 -14.0054 -14.0054 -5.4646 -5.4646 -4.6146 -4.6146 -4.5739 -4.5739 1.0037 1.0037 1.1994 1.1994 1.3021 1.3021 1.3404 1.3404 1.5722 1.5722 1.5924 1.5924 1.7074 1.7074 1.8437 1.8437 1.8816 1.8816 9.8655 9.8655 11.2608 11.2608 11.5417 11.5417 11.5904 11.5904 k = 0.2000 0.2000-0.0000 ( 3565 PWs) bands (ev): -33.2674 -33.2674 -20.7851 -20.7851 -17.2477 -17.2477 -17.2061 -17.2061 -17.0303 -17.0303 -14.5329 -14.5329 -14.1577 -14.1577 -14.0288 -14.0288 -5.4636 -5.4636 -4.6121 -4.6121 -4.5747 -4.5747 1.0265 1.0265 1.2141 1.2141 1.3052 1.3052 1.3737 1.3737 1.5822 1.5822 1.6047 1.6047 1.7128 1.7128 1.8407 1.8407 1.8888 1.8888 9.7753 9.7753 11.2420 11.2420 11.5065 11.5065 11.5430 11.5430 k = 0.1900 0.1900-0.0000 ( 3563 PWs) bands (ev): -33.2678 -33.2678 -20.7859 -20.7859 -17.2339 -17.2339 -17.1902 -17.1902 -17.0293 -17.0293 -14.5403 -14.5403 -14.1743 -14.1743 -14.0519 -14.0519 -5.4627 -5.4627 -4.6097 -4.6097 -4.5754 -4.5754 1.0490 1.0490 1.2275 1.2275 1.3057 1.3057 1.4085 1.4085 1.5921 1.5921 1.6187 1.6187 1.7173 1.7173 1.8393 1.8393 1.8964 1.8964 9.6872 9.6872 11.2235 11.2235 11.4702 11.4702 11.4970 11.4970 k = 0.1800 0.1800-0.0000 ( 3555 PWs) bands (ev): -33.2681 -33.2681 -20.7867 -20.7867 -17.2205 -17.2205 -17.1744 -17.1744 -17.0283 -17.0283 -14.5481 -14.5481 -14.1901 -14.1901 -14.0745 -14.0745 -5.4619 -5.4619 -4.6076 -4.6076 -4.5763 -4.5763 1.0711 1.0711 1.2397 1.2397 1.3057 1.3057 1.4422 1.4422 1.6018 1.6018 1.6346 1.6346 1.7207 1.7207 1.8399 1.8399 1.9039 1.9039 9.6012 9.6012 11.2054 11.2054 11.4332 11.4332 11.4527 11.4527 k = 0.1700 0.1700-0.0000 ( 3551 PWs) bands (ev): -33.2684 -33.2684 -20.7875 -20.7875 -17.2073 -17.2073 -17.1589 -17.1589 -17.0272 -17.0272 -14.5565 -14.5565 -14.2048 -14.2048 -14.0967 -14.0967 -5.4612 -5.4612 -4.6056 -4.6056 -4.5772 -4.5772 1.0927 1.0927 1.2505 1.2505 1.3056 1.3056 1.4739 1.4739 1.6112 1.6112 1.6524 1.6524 1.7228 1.7228 1.8429 1.8429 1.9112 1.9112 9.5179 9.5179 11.1878 11.1878 11.3958 11.3958 11.4102 11.4102 k = 0.1600 0.1600-0.0000 ( 3559 PWs) bands (ev): -33.2687 -33.2687 -20.7883 -20.7883 -17.1946 -17.1946 -17.1436 -17.1436 -17.0260 -17.0260 -14.5654 -14.5654 -14.2186 -14.2186 -14.1183 -14.1183 -5.4607 -5.4607 -4.6037 -4.6037 -4.5781 -4.5781 1.1137 1.1137 1.2600 1.2600 1.3054 1.3054 1.5032 1.5032 1.6203 1.6203 1.6722 1.6722 1.7236 1.7236 1.8480 1.8480 1.9184 1.9184 9.4373 9.4373 11.1707 11.1707 11.3584 11.3584 11.3698 11.3698 k = 0.1500 0.1500-0.0000 ( 3575 PWs) bands (ev): -33.2690 -33.2690 -20.7890 -20.7890 -17.1824 -17.1824 -17.1288 -17.1288 -17.0247 -17.0247 -14.5746 -14.5746 -14.2313 -14.2313 -14.1392 -14.1392 -5.4602 -5.4602 -4.6020 -4.6020 -4.5791 -4.5791 1.1341 1.1341 1.2683 1.2683 1.3054 1.3054 1.5297 1.5297 1.6290 1.6290 1.6936 1.6936 1.7237 1.7237 1.8551 1.8551 1.9253 1.9253 9.3600 9.3600 11.1543 11.1543 11.3216 11.3216 11.3315 11.3315 k = 0.1400 0.1400-0.0000 ( 3571 PWs) bands (ev): -33.2693 -33.2693 -20.7898 -20.7898 -17.1708 -17.1708 -17.1143 -17.1143 -17.0232 -17.0232 -14.5841 -14.5841 -14.2429 -14.2429 -14.1593 -14.1593 -5.4598 -5.4598 -4.6005 -4.6005 -4.5802 -4.5802 1.1537 1.1537 1.2753 1.2753 1.3054 1.3054 1.5536 1.5536 1.6373 1.6373 1.7140 1.7140 1.7254 1.7254 1.8637 1.8637 1.9320 1.9320 9.2860 9.2860 11.1385 11.1385 11.2858 11.2858 11.2952 11.2952 k = 0.1300 0.1300-0.0000 ( 3567 PWs) bands (ev): -33.2695 -33.2695 -20.7904 -20.7904 -17.1597 -17.1597 -17.1004 -17.1004 -17.0217 -17.0217 -14.5938 -14.5938 -14.2534 -14.2534 -14.1785 -14.1785 -5.4594 -5.4594 -4.5991 -4.5991 -4.5813 -4.5813 1.1725 1.1725 1.2813 1.2813 1.3056 1.3056 1.5747 1.5747 1.6452 1.6452 1.7186 1.7186 1.7435 1.7435 1.8734 1.8734 1.9384 1.9384 9.2157 9.2157 11.1235 11.1235 11.2516 11.2516 11.2607 11.2607 k = 0.1200 0.1200-0.0000 ( 3571 PWs) bands (ev): -33.2698 -33.2698 -20.7911 -20.7911 -17.1494 -17.1494 -17.0871 -17.0871 -17.0200 -17.0200 -14.6036 -14.6036 -14.2628 -14.2628 -14.1967 -14.1967 -5.4592 -5.4592 -4.5977 -4.5977 -4.5823 -4.5823 1.1903 1.1903 1.2861 1.2861 1.3060 1.3060 1.5936 1.5936 1.6526 1.6526 1.7174 1.7174 1.7675 1.7675 1.8840 1.8840 1.9445 1.9445 9.1493 9.1493 11.1093 11.1093 11.2191 11.2191 11.2282 11.2282 k = 0.1100 0.1100-0.0000 ( 3559 PWs) bands (ev): -33.2700 -33.2700 -20.7917 -20.7917 -17.1399 -17.1399 -17.0745 -17.0745 -17.0182 -17.0182 -14.6132 -14.6132 -14.2712 -14.2712 -14.2138 -14.2138 -5.4590 -5.4590 -4.5966 -4.5966 -4.5834 -4.5834 1.2072 1.2072 1.2900 1.2900 1.3065 1.3065 1.6103 1.6103 1.6595 1.6595 1.7157 1.7157 1.7915 1.7915 1.8950 1.8950 1.9504 1.9504 9.0872 9.0872 11.0961 11.0961 11.1888 11.1888 11.1977 11.1977 k = 0.1000 0.1000-0.0000 ( 3555 PWs) bands (ev): -33.2702 -33.2702 -20.7922 -20.7922 -17.1312 -17.1312 -17.0627 -17.0627 -17.0163 -17.0163 -14.6226 -14.6226 -14.2787 -14.2787 -14.2298 -14.2298 -5.4589 -5.4589 -4.5955 -4.5955 -4.5845 -4.5845 1.2228 1.2228 1.2930 1.2930 1.3072 1.3072 1.6252 1.6252 1.6658 1.6658 1.7141 1.7141 1.8146 1.8146 1.9063 1.9063 1.9561 1.9561 9.0294 9.0294 11.0837 11.0837 11.1606 11.1606 11.1694 11.1694 k = 0.0900 0.0900-0.0000 ( 3555 PWs) bands (ev): -33.2704 -33.2704 -20.7927 -20.7927 -17.1233 -17.1233 -17.0517 -17.0517 -17.0143 -17.0143 -14.6317 -14.6317 -14.2852 -14.2852 -14.2446 -14.2446 -5.4588 -5.4588 -4.5945 -4.5945 -4.5855 -4.5855 1.2372 1.2372 1.2954 1.2954 1.3081 1.3081 1.6384 1.6384 1.6715 1.6715 1.7127 1.7127 1.8359 1.8359 1.9177 1.9177 1.9615 1.9615 8.9764 8.9764 11.0723 11.0723 11.1347 11.1347 11.1433 11.1433 k = 0.0800 0.0800-0.0000 ( 3547 PWs) bands (ev): -33.2706 -33.2706 -20.7932 -20.7932 -17.1163 -17.1163 -17.0417 -17.0417 -17.0123 -17.0123 -14.6402 -14.6402 -14.2909 -14.2909 -14.2580 -14.2580 -5.4587 -5.4587 -4.5937 -4.5937 -4.5864 -4.5864 1.2501 1.2501 1.2972 1.2972 1.3090 1.3090 1.6499 1.6499 1.6766 1.6766 1.7117 1.7117 1.8550 1.8550 1.9292 1.9292 1.9665 1.9665 8.9283 8.9283 11.0620 11.0620 11.1111 11.1111 11.1197 11.1197 k = 0.0700 0.0700-0.0000 ( 3547 PWs) bands (ev): -33.2707 -33.2707 -20.7936 -20.7936 -17.1103 -17.1103 -17.0326 -17.0326 -17.0103 -17.0103 -14.6481 -14.6481 -14.2958 -14.2958 -14.2701 -14.2701 -5.4587 -5.4587 -4.5929 -4.5929 -4.5873 -4.5873 1.2614 1.2614 1.2989 1.2989 1.3099 1.3099 1.6600 1.6600 1.6808 1.6808 1.7112 1.7112 1.8715 1.8715 1.9406 1.9406 1.9713 1.9713 8.8852 8.8852 11.0527 11.0527 11.0901 11.0901 11.0987 11.0987 k = 0.0600 0.0600-0.0000 ( 3547 PWs) bands (ev): -33.2709 -33.2709 -20.7940 -20.7940 -17.1051 -17.1051 -17.0246 -17.0246 -17.0084 -17.0084 -14.6552 -14.6552 -14.2999 -14.2999 -14.2807 -14.2807 -5.4586 -5.4586 -4.5923 -4.5923 -4.5881 -4.5881 1.2709 1.2709 1.3006 1.3006 1.3107 1.3107 1.6685 1.6685 1.6842 1.6842 1.7114 1.7114 1.8852 1.8852 1.9516 1.9516 1.9757 1.9757 8.8475 8.8475 11.0445 11.0445 11.0715 11.0715 11.0803 11.0803 k = 0.0500 0.0500-0.0000 ( 3545 PWs) bands (ev): -33.2710 -33.2710 -20.7943 -20.7943 -17.1009 -17.1009 -17.0177 -17.0177 -17.0065 -17.0065 -14.6614 -14.6614 -14.3033 -14.3033 -14.2897 -14.2897 -5.4586 -5.4586 -4.5918 -4.5918 -4.5888 -4.5888 1.2782 1.2782 1.3027 1.3027 1.3114 1.3114 1.6755 1.6755 1.6866 1.6866 1.7121 1.7121 1.8961 1.8961 1.9620 1.9620 1.9796 1.9796 8.8153 8.8153 11.0374 11.0374 11.0556 11.0556 11.0647 11.0647 k = 0.0400 0.0400-0.0000 ( 3551 PWs) bands (ev): -33.2711 -33.2711 -20.7945 -20.7945 -17.0974 -17.0974 -17.0120 -17.0120 -17.0049 -17.0049 -14.6667 -14.6667 -14.3060 -14.3060 -14.2973 -14.2973 -5.4587 -5.4587 -4.5913 -4.5913 -4.5894 -4.5894 1.2834 1.2834 1.3053 1.3053 1.3120 1.3120 1.6810 1.6810 1.6883 1.6883 1.7134 1.7134 1.9045 1.9045 1.9713 1.9713 1.9830 1.9830 8.7887 8.7887 11.0313 11.0313 11.0425 11.0425 11.0519 11.0519 k = 0.0300 0.0300-0.0000 ( 3551 PWs) bands (ev): -33.2712 -33.2712 -20.7947 -20.7947 -17.0948 -17.0948 -17.0076 -17.0076 -17.0036 -17.0036 -14.6709 -14.6709 -14.3081 -14.3081 -14.3031 -14.3031 -5.4587 -5.4587 -4.5910 -4.5910 -4.5899 -4.5899 1.2867 1.2867 1.3081 1.3081 1.3124 1.3124 1.6852 1.6852 1.6893 1.6893 1.7148 1.7148 1.9107 1.9107 1.9790 1.9790 1.9857 1.9857 8.7679 8.7679 11.0262 11.0262 11.0322 11.0322 11.0423 11.0423 k = 0.0200 0.0200-0.0000 ( 3557 PWs) bands (ev): -33.2712 -33.2712 -20.7949 -20.7949 -17.0930 -17.0930 -17.0043 -17.0043 -17.0026 -17.0026 -14.6739 -14.6739 -14.3096 -14.3096 -14.3074 -14.3074 -5.4587 -5.4587 -4.5908 -4.5908 -4.5903 -4.5903 1.2885 1.2885 1.3106 1.3106 1.3127 1.3127 1.6880 1.6880 1.6899 1.6899 1.7161 1.7161 1.9149 1.9149 1.9847 1.9847 1.9878 1.9878 8.7530 8.7530 11.0223 11.0223 11.0248 11.0248 11.0356 11.0356 k = 0.0100 0.0100-0.0000 ( 3575 PWs) bands (ev): -33.2713 -33.2713 -20.7950 -20.7950 -17.0919 -17.0919 -17.0024 -17.0024 -17.0020 -17.0020 -14.6758 -14.6758 -14.3105 -14.3105 -14.3100 -14.3100 -5.4587 -5.4587 -4.5906 -4.5906 -4.5905 -4.5905 1.2895 1.2895 1.3123 1.3123 1.3128 1.3128 1.6897 1.6897 1.6902 1.6902 1.7169 1.7169 1.9174 1.9174 1.9883 1.9883 1.9890 1.9890 8.7440 8.7440 11.0197 11.0197 11.0203 11.0203 11.0317 11.0317 k = 0.0000 0.0000 0.0000 ( 3575 PWs) bands (ev): -33.2713 -33.2713 -20.7950 -20.7950 -17.0915 -17.0915 -17.0018 -17.0018 -17.0018 -17.0018 -14.6764 -14.6764 -14.3108 -14.3108 -14.3108 -14.3108 -5.4587 -5.4587 -4.5906 -4.5906 -4.5906 -4.5906 1.2897 1.2897 1.3129 1.3129 1.3129 1.3129 1.6903 1.6903 1.6903 1.6903 1.7173 1.7173 1.9182 1.9182 1.9895 1.9895 1.9895 1.9895 8.7410 8.7410 11.0188 11.0188 11.0188 11.0188 11.0305 11.0305 k = 0.0000 0.0000 0.0000 ( 3575 PWs) bands (ev): -33.2713 -33.2713 -20.7950 -20.7950 -17.0915 -17.0915 -17.0018 -17.0018 -17.0018 -17.0018 -14.6764 -14.6764 -14.3108 -14.3108 -14.3108 -14.3108 -5.4587 -5.4587 -4.5906 -4.5906 -4.5906 -4.5906 1.2897 1.2897 1.3129 1.3129 1.3129 1.3129 1.6903 1.6903 1.6903 1.6903 1.7173 1.7173 1.9182 1.9182 1.9895 1.9895 1.9895 1.9895 8.7410 8.7410 11.0188 11.0188 11.0188 11.0188 11.0305 11.0305 k = 0.0081 0.0081 0.0081 ( 3575 PWs) bands (ev): -33.2713 -33.2713 -20.7950 -20.7950 -17.0919 -17.0919 -17.0022 -17.0022 -17.0022 -17.0022 -14.6758 -14.6758 -14.3103 -14.3103 -14.3102 -14.3102 -5.4587 -5.4587 -4.5906 -4.5906 -4.5905 -4.5905 1.2895 1.2895 1.3123 1.3123 1.3128 1.3128 1.6897 1.6897 1.6902 1.6902 1.7170 1.7170 1.9174 1.9174 1.9884 1.9884 1.9890 1.9890 8.7439 8.7439 11.0197 11.0197 11.0202 11.0202 11.0317 11.0317 k = 0.0161 0.0161 0.0161 ( 3554 PWs) bands (ev): -33.2712 -33.2712 -20.7949 -20.7949 -17.0929 -17.0929 -17.0035 -17.0035 -17.0034 -17.0034 -14.6739 -14.6739 -14.3086 -14.3086 -14.3085 -14.3085 -5.4587 -5.4587 -4.5907 -4.5907 -4.5903 -4.5903 1.2886 1.2886 1.3107 1.3107 1.3127 1.3127 1.6880 1.6880 1.6900 1.6900 1.7161 1.7161 1.9150 1.9150 1.9852 1.9852 1.9874 1.9874 8.7527 8.7527 11.0224 11.0224 11.0244 11.0244 11.0355 11.0355 k = 0.0242 0.0242 0.0242 ( 3548 PWs) bands (ev): -33.2712 -33.2712 -20.7947 -20.7947 -17.0947 -17.0947 -17.0057 -17.0057 -17.0053 -17.0053 -14.6709 -14.6709 -14.3058 -14.3058 -14.3057 -14.3057 -5.4587 -5.4587 -4.5910 -4.5910 -4.5899 -4.5899 1.2868 1.2868 1.3083 1.3083 1.3123 1.3123 1.6851 1.6851 1.6894 1.6894 1.7150 1.7150 1.9110 1.9110 1.9800 1.9800 1.9849 1.9849 8.7673 8.7673 11.0268 11.0268 11.0307 11.0307 11.0423 11.0423 k = 0.0323 0.0323 0.0323 ( 3554 PWs) bands (ev): -33.2711 -33.2711 -20.7945 -20.7945 -17.0971 -17.0971 -17.0087 -17.0087 -17.0081 -17.0081 -14.6668 -14.6668 -14.3021 -14.3021 -14.3017 -14.3017 -5.4587 -5.4587 -4.5913 -4.5913 -4.5895 -4.5895 1.2837 1.2837 1.3055 1.3055 1.3118 1.3118 1.6812 1.6812 1.6879 1.6879 1.7140 1.7140 1.9053 1.9053 1.9730 1.9730 1.9814 1.9814 8.7876 8.7876 11.0330 11.0330 11.0384 11.0384 11.0528 11.0528 k = 0.0403 0.0403 0.0403 ( 3557 PWs) bands (ev): -33.2710 -33.2710 -20.7943 -20.7943 -17.1003 -17.1003 -17.0126 -17.0126 -17.0117 -17.0117 -14.6615 -14.6615 -14.2972 -14.2972 -14.2967 -14.2967 -5.4587 -5.4587 -4.5918 -4.5918 -4.5889 -4.5889 1.2788 1.2788 1.3029 1.3029 1.3112 1.3112 1.6761 1.6761 1.6851 1.6851 1.7136 1.7136 1.8977 1.8977 1.9644 1.9644 1.9770 1.9770 8.8135 8.8135 11.0408 11.0408 11.0472 11.0472 11.0673 11.0673 k = 0.0484 0.0484 0.0484 ( 3554 PWs) bands (ev): -33.2709 -33.2709 -20.7940 -20.7940 -17.1041 -17.1041 -17.0173 -17.0173 -17.0160 -17.0160 -14.6550 -14.6550 -14.2913 -14.2913 -14.2906 -14.2906 -5.4587 -5.4587 -4.5923 -4.5923 -4.5882 -4.5882 1.2718 1.2718 1.3008 1.3008 1.3104 1.3104 1.6699 1.6699 1.6807 1.6807 1.7141 1.7141 1.8879 1.8879 1.9546 1.9546 1.9717 1.9717 8.8450 8.8450 11.0503 11.0503 11.0573 11.0573 11.0854 11.0854 k = 0.0565 0.0565 0.0565 ( 3566 PWs) bands (ev): -33.2708 -33.2708 -20.7936 -20.7936 -17.1085 -17.1085 -17.0228 -17.0228 -17.0211 -17.0211 -14.6475 -14.6475 -14.2844 -14.2844 -14.2835 -14.2835 -5.4587 -5.4587 -4.5930 -4.5930 -4.5874 -4.5874 1.2628 1.2628 1.2991 1.2991 1.3094 1.3094 1.6628 1.6628 1.6747 1.6747 1.7157 1.7157 1.8758 1.8758 1.9439 1.9439 1.9655 1.9655 8.8818 8.8818 11.0614 11.0614 11.0688 11.0688 11.1069 11.1069 k = 0.0645 0.0645 0.0645 ( 3560 PWs) bands (ev): -33.2706 -33.2706 -20.7932 -20.7932 -17.1136 -17.1136 -17.0290 -17.0290 -17.0269 -17.0269 -14.6389 -14.6389 -14.2765 -14.2765 -14.2753 -14.2753 -5.4587 -5.4587 -4.5937 -4.5937 -4.5866 -4.5866 1.2519 1.2519 1.2978 1.2978 1.3081 1.3081 1.6546 1.6546 1.6671 1.6671 1.7182 1.7182 1.8612 1.8612 1.9329 1.9329 1.9587 1.9587 8.9239 8.9239 11.0742 11.0742 11.0818 11.0818 11.1315 11.1315 k = 0.0726 0.0726 0.0726 ( 3560 PWs) bands (ev): -33.2704 -33.2704 -20.7928 -20.7928 -17.1193 -17.1193 -17.0360 -17.0360 -17.0333 -17.0333 -14.6292 -14.6292 -14.2677 -14.2677 -14.2661 -14.2661 -5.4588 -5.4588 -4.5946 -4.5946 -4.5857 -4.5857 1.2394 1.2394 1.2964 1.2964 1.3066 1.3066 1.6455 1.6455 1.6582 1.6582 1.7214 1.7214 1.8441 1.8441 1.9217 1.9217 1.9512 1.9512 8.9710 8.9710 11.0884 11.0884 11.0962 11.0962 11.1591 11.1591 k = 0.0806 0.0806 0.0806 ( 3566 PWs) bands (ev): -33.2702 -33.2702 -20.7923 -20.7923 -17.1256 -17.1256 -17.0437 -17.0437 -17.0404 -17.0404 -14.6186 -14.6186 -14.2579 -14.2579 -14.2560 -14.2560 -5.4590 -5.4590 -4.5956 -4.5956 -4.5847 -4.5847 1.2255 1.2255 1.2951 1.2951 1.3048 1.3048 1.6355 1.6355 1.6480 1.6480 1.7253 1.7253 1.8243 1.8243 1.9106 1.9106 1.9431 1.9431 9.0229 9.0229 11.1042 11.1042 11.1120 11.1120 11.1894 11.1894 k = 0.0887 0.0887 0.0887 ( 3569 PWs) bands (ev): -33.2700 -33.2700 -20.7917 -20.7917 -17.1324 -17.1324 -17.0521 -17.0521 -17.0482 -17.0482 -14.6069 -14.6069 -14.2472 -14.2472 -14.2449 -14.2449 -5.4592 -5.4592 -4.5968 -4.5968 -4.5837 -4.5837 1.2103 1.2103 1.2936 1.2936 1.3026 1.3026 1.6246 1.6246 1.6368 1.6368 1.7297 1.7297 1.8023 1.8023 1.8997 1.8997 1.9346 1.9346 9.0794 9.0794 11.1214 11.1214 11.1293 11.1293 11.2222 11.2222 k = 0.0968 0.0968 0.0968 ( 3569 PWs) bands (ev): -33.2698 -33.2698 -20.7911 -20.7911 -17.1398 -17.1398 -17.0610 -17.0610 -17.0565 -17.0565 -14.5944 -14.5944 -14.2356 -14.2356 -14.2330 -14.2330 -5.4595 -5.4595 -4.5981 -4.5981 -4.5828 -4.5828 1.1940 1.1940 1.2918 1.2918 1.3000 1.3000 1.6129 1.6129 1.6246 1.6246 1.7345 1.7345 1.7782 1.7782 1.8889 1.8889 1.9257 1.9257 9.1403 9.1403 11.1399 11.1399 11.1479 11.1479 11.2574 11.2574 k = 0.1048 0.1048 0.1048 ( 3566 PWs) bands (ev): -33.2695 -33.2695 -20.7905 -20.7905 -17.1476 -17.1476 -17.0705 -17.0705 -17.0653 -17.0653 -14.5810 -14.5810 -14.2232 -14.2232 -14.2203 -14.2203 -5.4598 -5.4598 -4.5995 -4.5995 -4.5818 -4.5818 1.1766 1.1766 1.2897 1.2897 1.2970 1.2970 1.6005 1.6005 1.6114 1.6114 1.7386 1.7386 1.7533 1.7533 1.8785 1.8785 1.9166 1.9166 9.2053 9.2053 11.1598 11.1598 11.1678 11.1678 11.2946 11.2946 k = 0.1129 0.1129 0.1129 ( 3566 PWs) bands (ev): -33.2693 -33.2693 -20.7898 -20.7898 -17.1559 -17.1559 -17.0806 -17.0806 -17.0747 -17.0747 -14.5669 -14.5669 -14.2100 -14.2100 -14.2068 -14.2068 -5.4603 -5.4603 -4.6011 -4.6011 -4.5810 -4.5810 1.1583 1.1583 1.2873 1.2873 1.2935 1.2935 1.5873 1.5873 1.5973 1.5973 1.7224 1.7224 1.7475 1.7475 1.8683 1.8683 1.9075 1.9075 9.2742 9.2742 11.1809 11.1809 11.1889 11.1889 11.3334 11.3334 k = 0.1210 0.1210 0.1210 ( 3566 PWs) bands (ev): -33.2690 -33.2690 -20.7891 -20.7891 -17.1647 -17.1647 -17.0912 -17.0912 -17.0846 -17.0846 -14.5519 -14.5519 -14.1961 -14.1961 -14.1925 -14.1925 -5.4609 -5.4609 -4.6029 -4.6029 -4.5802 -4.5802 1.1393 1.1393 1.2843 1.2843 1.2895 1.2895 1.5735 1.5735 1.5825 1.5825 1.6935 1.6935 1.7533 1.7533 1.8585 1.8585 1.8984 1.8984 9.3468 9.3468 11.2032 11.2032 11.2112 11.2112 11.3736 11.3736 k = 0.1290 0.1290 0.1290 ( 3572 PWs) bands (ev): -33.2687 -33.2687 -20.7883 -20.7883 -17.1738 -17.1738 -17.1022 -17.1022 -17.0949 -17.0949 -14.5363 -14.5363 -14.1815 -14.1815 -14.1775 -14.1775 -5.4616 -5.4616 -4.6049 -4.6049 -4.5795 -4.5795 1.1196 1.1196 1.2808 1.2808 1.2848 1.2848 1.5591 1.5591 1.5669 1.5669 1.6630 1.6630 1.7598 1.7598 1.8492 1.8492 1.8895 1.8895 9.4228 9.4228 11.2266 11.2266 11.2346 11.2346 11.4146 11.4146 k = 0.1371 0.1371 0.1371 ( 3572 PWs) bands (ev): -33.2684 -33.2684 -20.7875 -20.7875 -17.1833 -17.1833 -17.1136 -17.1136 -17.1056 -17.1056 -14.5200 -14.5200 -14.1663 -14.1663 -14.1620 -14.1620 -5.4624 -5.4624 -4.6070 -4.6070 -4.5790 -4.5790 1.0994 1.0994 1.2768 1.2768 1.2795 1.2795 1.5441 1.5441 1.5505 1.5505 1.6314 1.6314 1.7669 1.7669 1.8404 1.8404 1.8810 1.8810 9.5019 9.5019 11.2509 11.2509 11.2589 11.2589 11.4561 11.4561 k = 0.1452 0.1452 0.1452 ( 3560 PWs) bands (ev): -33.2680 -33.2680 -20.7867 -20.7867 -17.1931 -17.1931 -17.1253 -17.1253 -17.1167 -17.1167 -14.5030 -14.5030 -14.1504 -14.1504 -14.1458 -14.1458 -5.4634 -5.4634 -4.6093 -4.6093 -4.5787 -4.5787 1.0789 1.0789 1.2721 1.2721 1.2736 1.2736 1.5286 1.5286 1.5336 1.5336 1.5989 1.5989 1.7742 1.7742 1.8324 1.8324 1.8729 1.8729 9.5838 9.5838 11.2763 11.2763 11.2842 11.2842 11.4974 11.4974 k = 0.1532 0.1532 0.1532 ( 3554 PWs) bands (ev): -33.2677 -33.2677 -20.7858 -20.7858 -17.2032 -17.2032 -17.1374 -17.1374 -17.1281 -17.1281 -14.4856 -14.4856 -14.1340 -14.1340 -14.1290 -14.1290 -5.4646 -5.4646 -4.6118 -4.6118 -4.5786 -4.5786 1.0581 1.0581 1.2666 1.2666 1.2669 1.2669 1.5126 1.5126 1.5160 1.5160 1.5657 1.5657 1.7819 1.7819 1.8252 1.8252 1.8655 1.8655 9.6684 9.6684 11.3024 11.3024 11.3103 11.3103 11.5381 11.5381 k = 0.1613 0.1613 0.1613 ( 3548 PWs) bands (ev): -33.2673 -33.2673 -20.7849 -20.7849 -17.2136 -17.2136 -17.1497 -17.1497 -17.1397 -17.1397 -14.4677 -14.4677 -14.1171 -14.1171 -14.1118 -14.1118 -5.4660 -5.4660 -4.6146 -4.6146 -4.5787 -4.5787 1.0371 1.0371 1.2595 1.2595 1.2604 1.2604 1.4962 1.4962 1.4976 1.4976 1.5320 1.5320 1.7897 1.7897 1.8191 1.8191 1.8589 1.8589 9.7552 9.7552 11.3293 11.3293 11.3372 11.3372 11.5775 11.5775 k = 0.1694 0.1694 0.1694 ( 3548 PWs) bands (ev): -33.2670 -33.2670 -20.7840 -20.7840 -17.2242 -17.2242 -17.1623 -17.1623 -17.1517 -17.1517 -14.4493 -14.4493 -14.0997 -14.0997 -14.0942 -14.0942 -5.4675 -5.4675 -4.6175 -4.6175 -4.5791 -4.5791 1.0161 1.0161 1.2513 1.2513 1.2534 1.2534 1.4783 1.4783 1.4794 1.4794 1.4985 1.4985 1.7973 1.7973 1.8144 1.8144 1.8531 1.8531 9.8442 9.8442 11.3568 11.3568 11.3646 11.3646 11.6149 11.6149 k = 0.1774 0.1774 0.1774 ( 3554 PWs) bands (ev): -33.2666 -33.2666 -20.7831 -20.7831 -17.2349 -17.2349 -17.1750 -17.1750 -17.1638 -17.1638 -14.4306 -14.4306 -14.0819 -14.0819 -14.0762 -14.0762 -5.4693 -5.4693 -4.6206 -4.6206 -4.5798 -4.5798 0.9953 0.9953 1.2424 1.2424 1.2456 1.2456 1.4556 1.4556 1.4622 1.4622 1.4677 1.4677 1.8027 1.8027 1.8133 1.8133 1.8482 1.8482 9.9349 9.9349 11.3849 11.3849 11.3926 11.3926 11.6497 11.6497 k = 0.1855 0.1855 0.1855 ( 3566 PWs) bands (ev): -33.2662 -33.2662 -20.7822 -20.7822 -17.2459 -17.2459 -17.1879 -17.1879 -17.1761 -17.1761 -14.4116 -14.4116 -14.0638 -14.0638 -14.0579 -14.0579 -5.4712 -5.4712 -4.6239 -4.6239 -4.5809 -4.5809 0.9746 0.9746 1.2326 1.2326 1.2369 1.2369 1.4249 1.4249 1.4445 1.4445 1.4447 1.4447 1.8028 1.8028 1.8188 1.8188 1.8444 1.8444 10.0272 10.0272 11.4133 11.4133 11.4210 11.4210 11.6813 11.6813 k = 0.1935 0.1935 0.1935 ( 3554 PWs) bands (ev): -33.2658 -33.2658 -20.7812 -20.7812 -17.2569 -17.2569 -17.2008 -17.2008 -17.1885 -17.1885 -14.3922 -14.3922 -14.0454 -14.0454 -14.0393 -14.0393 -5.4734 -5.4734 -4.6275 -4.6275 -4.5823 -4.5823 0.9543 0.9543 1.2222 1.2222 1.2274 1.2274 1.3911 1.3911 1.4241 1.4241 1.4269 1.4269 1.8016 1.8016 1.8270 1.8270 1.8417 1.8417 10.1208 10.1208 11.4421 11.4421 11.4497 11.4497 11.7093 11.7093 k = 0.2016 0.2016 0.2016 ( 3554 PWs) bands (ev): -33.2654 -33.2654 -20.7803 -20.7803 -17.2680 -17.2680 -17.2138 -17.2138 -17.2010 -17.2010 -14.3727 -14.3727 -14.0267 -14.0267 -14.0204 -14.0204 -5.4758 -5.4758 -4.6312 -4.6312 -4.5841 -4.5841 0.9344 0.9344 1.2111 1.2111 1.2171 1.2171 1.3568 1.3568 1.4041 1.4041 1.4089 1.4089 1.8011 1.8011 1.8361 1.8361 1.8401 1.8401 10.2155 10.2155 11.4711 11.4711 11.4787 11.4787 11.7331 11.7331 k = 0.2097 0.2097 0.2097 ( 3542 PWs) bands (ev): -33.2650 -33.2650 -20.7793 -20.7793 -17.2792 -17.2792 -17.2268 -17.2268 -17.2136 -17.2136 -14.3530 -14.3530 -14.0078 -14.0078 -14.0014 -14.0014 -5.4784 -5.4784 -4.6352 -4.6352 -4.5863 -4.5863 0.9149 0.9149 1.1993 1.1993 1.2059 1.2059 1.3227 1.3227 1.3842 1.3842 1.3907 1.3907 1.8015 1.8015 1.8397 1.8397 1.8455 1.8455 10.3109 10.3109 11.5003 11.5003 11.5078 11.5078 11.7525 11.7525 k = 0.2177 0.2177 0.2177 ( 3545 PWs) bands (ev): -33.2646 -33.2646 -20.7783 -20.7783 -17.2905 -17.2905 -17.2398 -17.2398 -17.2262 -17.2262 -14.3332 -14.3332 -13.9887 -13.9887 -13.9823 -13.9823 -5.4812 -5.4812 -4.6393 -4.6393 -4.5889 -4.5889 0.8959 0.8959 1.1868 1.1868 1.1939 1.1939 1.2890 1.2890 1.3643 1.3643 1.3725 1.3725 1.8031 1.8031 1.8404 1.8404 1.8550 1.8550 10.4068 10.4068 11.5295 11.5295 11.5369 11.5369 11.7674 11.7674 k = 0.2258 0.2258 0.2258 ( 3545 PWs) bands (ev): -33.2642 -33.2642 -20.7773 -20.7773 -17.3017 -17.3017 -17.2528 -17.2528 -17.2387 -17.2387 -14.3133 -14.3133 -13.9696 -13.9696 -13.9631 -13.9631 -5.4843 -5.4843 -4.6436 -4.6436 -4.5919 -4.5919 0.8774 0.8774 1.1738 1.1738 1.1811 1.1811 1.2560 1.2560 1.3445 1.3445 1.3542 1.3542 1.8059 1.8059 1.8422 1.8422 1.8648 1.8648 10.5030 10.5030 11.5586 11.5586 11.5659 11.5659 11.7779 11.7779 k = 0.2339 0.2339 0.2339 ( 3548 PWs) bands (ev): -33.2638 -33.2638 -20.7764 -20.7764 -17.3129 -17.3129 -17.2656 -17.2656 -17.2513 -17.2513 -14.2934 -14.2934 -13.9504 -13.9504 -13.9439 -13.9439 -5.4876 -5.4876 -4.6482 -4.6482 -4.5954 -4.5954 0.8594 0.8594 1.1602 1.1602 1.1674 1.1674 1.2240 1.2240 1.3249 1.3249 1.3359 1.3359 1.8097 1.8097 1.8452 1.8452 1.8747 1.8747 10.5992 10.5992 11.5875 11.5875 11.5947 11.5947 11.7844 11.7844 k = 0.2419 0.2419 0.2419 ( 3560 PWs) bands (ev): -33.2634 -33.2634 -20.7754 -20.7754 -17.3240 -17.3240 -17.2783 -17.2783 -17.2638 -17.2638 -14.2736 -14.2736 -13.9312 -13.9312 -13.9247 -13.9247 -5.4911 -5.4911 -4.6529 -4.6529 -4.5994 -4.5994 0.8419 0.8419 1.1461 1.1461 1.1527 1.1527 1.1934 1.1934 1.3054 1.3054 1.3178 1.3178 1.8145 1.8145 1.8492 1.8492 1.8846 1.8846 10.6951 10.6951 11.6161 11.6161 11.6232 11.6232 11.7873 11.7873 k = 0.2500 0.2500 0.2500 ( 3560 PWs) bands (ev): -33.2630 -33.2630 -20.7745 -20.7745 -17.3351 -17.3351 -17.2909 -17.2909 -17.2761 -17.2761 -14.2539 -14.2539 -13.9121 -13.9121 -13.9056 -13.9056 -5.4948 -5.4948 -4.6577 -4.6577 -4.6038 -4.6038 0.8248 0.8248 1.1316 1.1316 1.1365 1.1365 1.1649 1.1649 1.2864 1.2864 1.3000 1.3000 1.8204 1.8204 1.8542 1.8542 1.8947 1.8947 10.7905 10.7905 11.6443 11.6443 11.6512 11.6512 11.7872 11.7872 k = 0.2581 0.2581 0.2581 ( 3557 PWs) bands (ev): -33.2625 -33.2625 -20.7735 -20.7735 -17.3461 -17.3461 -17.3032 -17.3032 -17.2884 -17.2884 -14.2342 -14.2342 -13.8930 -13.8930 -13.8866 -13.8866 -5.4988 -5.4988 -4.6627 -4.6627 -4.6086 -4.6086 0.8080 0.8080 1.1167 1.1167 1.1176 1.1176 1.1400 1.1400 1.2677 1.2677 1.2824 1.2824 1.8272 1.8272 1.8602 1.8602 1.9048 1.9048 10.8850 10.8850 11.6720 11.6720 11.6788 11.6788 11.7847 11.7847 k = 0.2661 0.2661 0.2661 ( 3539 PWs) bands (ev): -33.2621 -33.2621 -20.7726 -20.7726 -17.3569 -17.3569 -17.3153 -17.3153 -17.3004 -17.3004 -14.2147 -14.2147 -13.8740 -13.8740 -13.8677 -13.8677 -5.5029 -5.5029 -4.6679 -4.6679 -4.6139 -4.6139 0.7913 0.7913 1.0956 1.0956 1.1014 1.1014 1.1193 1.1193 1.2496 1.2496 1.2653 1.2653 1.8348 1.8348 1.8670 1.8670 1.9149 1.9149 10.9783 10.9783 11.6991 11.6991 11.7057 11.7057 11.7807 11.7807 k = 0.2742 0.2742 0.2742 ( 3533 PWs) bands (ev): -33.2617 -33.2617 -20.7717 -20.7717 -17.3676 -17.3676 -17.3271 -17.3271 -17.3123 -17.3123 -14.1955 -14.1955 -13.8552 -13.8552 -13.8491 -13.8491 -5.5073 -5.5073 -4.6731 -4.6731 -4.6196 -4.6196 0.7746 0.7746 1.0725 1.0725 1.0858 1.0858 1.1013 1.1013 1.2320 1.2320 1.2486 1.2486 1.8432 1.8432 1.8747 1.8747 1.9249 1.9249 11.0701 11.0701 11.7254 11.7254 11.7315 11.7315 11.7760 11.7760 k = 0.2823 0.2823 0.2823 ( 3536 PWs) bands (ev): -33.2613 -33.2613 -20.7708 -20.7708 -17.3781 -17.3781 -17.3387 -17.3387 -17.3240 -17.3240 -14.1765 -14.1765 -13.8367 -13.8367 -13.8307 -13.8307 -5.5118 -5.5118 -4.6785 -4.6785 -4.6257 -4.6257 0.7577 0.7577 1.0501 1.0501 1.0700 1.0700 1.0843 1.0843 1.2150 1.2150 1.2324 1.2324 1.8523 1.8523 1.8830 1.8830 1.9349 1.9349 11.1597 11.1597 11.7508 11.7508 11.7551 11.7551 11.7725 11.7725 k = 0.2903 0.2903 0.2903 ( 3536 PWs) bands (ev): -33.2609 -33.2609 -20.7699 -20.7699 -17.3885 -17.3885 -17.3499 -17.3499 -17.3354 -17.3354 -14.1579 -14.1579 -13.8184 -13.8184 -13.8126 -13.8126 -5.5164 -5.5164 -4.6840 -4.6840 -4.6321 -4.6321 0.7405 0.7405 1.0295 1.0295 1.0539 1.0539 1.0677 1.0677 1.1988 1.1988 1.2169 1.2169 1.8620 1.8620 1.8920 1.8920 1.9449 1.9449 11.2465 11.2465 11.7637 11.7637 11.7752 11.7752 11.7841 11.7841 k = 0.2984 0.2984 0.2984 ( 3533 PWs) bands (ev): -33.2605 -33.2605 -20.7691 -20.7691 -17.3986 -17.3986 -17.3609 -17.3609 -17.3466 -17.3466 -14.1396 -14.1396 -13.8004 -13.8004 -13.7948 -13.7948 -5.5212 -5.5212 -4.6895 -4.6895 -4.6390 -4.6390 0.7228 0.7228 1.0109 1.0109 1.0377 1.0377 1.0512 1.0512 1.1832 1.1832 1.2020 1.2020 1.8722 1.8722 1.9016 1.9016 1.9547 1.9547 11.3295 11.3295 11.7627 11.7627 11.7984 11.7984 11.8061 11.8061 k = 0.3065 0.3065 0.3065 ( 3539 PWs) bands (ev): -33.2601 -33.2601 -20.7683 -20.7683 -17.4086 -17.4086 -17.3714 -17.3714 -17.3575 -17.3575 -14.1217 -14.1217 -13.7828 -13.7828 -13.7774 -13.7774 -5.5262 -5.5262 -4.6951 -4.6951 -4.6461 -4.6461 0.7045 0.7045 0.9947 0.9947 1.0214 1.0214 1.0351 1.0351 1.1684 1.1684 1.1877 1.1877 1.8829 1.8829 1.9117 1.9117 1.9644 1.9644 11.4071 11.4071 11.7648 11.7648 11.8204 11.8204 11.8277 11.8277 k = 0.3145 0.3145 0.3145 ( 3539 PWs) bands (ev): -33.2597 -33.2597 -20.7675 -20.7675 -17.4183 -17.4183 -17.3816 -17.3816 -17.3682 -17.3682 -14.1042 -14.1042 -13.7655 -13.7655 -13.7604 -13.7604 -5.5312 -5.5312 -4.7007 -4.7007 -4.6535 -4.6535 0.6856 0.6856 0.9807 0.9807 1.0050 1.0050 1.0193 1.0193 1.1543 1.1543 1.1742 1.1742 1.8939 1.8939 1.9222 1.9222 1.9740 1.9740 11.4767 11.4767 11.7734 11.7734 11.8410 11.8410 11.8480 11.8480 k = 0.3226 0.3226 0.3226 ( 3548 PWs) bands (ev): -33.2593 -33.2593 -20.7667 -20.7667 -17.4277 -17.4277 -17.3914 -17.3914 -17.3785 -17.3785 -14.0872 -14.0872 -13.7487 -13.7487 -13.7439 -13.7439 -5.5363 -5.5363 -4.7063 -4.7063 -4.6611 -4.6611 0.6661 0.6661 0.9685 0.9685 0.9887 0.9887 1.0044 1.0044 1.1410 1.1410 1.1614 1.1614 1.9053 1.9053 1.9330 1.9330 1.9834 1.9834 11.5345 11.5345 11.7922 11.7922 11.8599 11.8599 11.8668 11.8668 k = 0.3306 0.3306 0.3306 ( 3548 PWs) bands (ev): -33.2589 -33.2589 -20.7660 -20.7660 -17.4369 -17.4369 -17.4008 -17.4008 -17.3884 -17.3884 -14.0706 -14.0706 -13.7324 -13.7324 -13.7278 -13.7278 -5.5414 -5.5414 -4.7118 -4.7118 -4.6689 -4.6689 0.6462 0.6462 0.9575 0.9575 0.9726 0.9726 0.9909 0.9909 1.1285 1.1285 1.1492 1.1492 1.9168 1.9168 1.9441 1.9441 1.9926 1.9926 11.5773 11.5773 11.8247 11.8247 11.8771 11.8771 11.8838 11.8838 k = 0.3387 0.3387 0.3387 ( 3542 PWs) bands (ev): -33.2586 -33.2586 -20.7653 -20.7653 -17.4458 -17.4458 -17.4098 -17.4098 -17.3980 -17.3980 -14.0546 -14.0546 -13.7165 -13.7165 -13.7122 -13.7122 -5.5466 -5.5466 -4.7174 -4.7174 -4.6769 -4.6769 0.6260 0.6260 0.9467 0.9467 0.9567 0.9567 0.9798 0.9798 1.1167 1.1167 1.1378 1.1378 1.9285 1.9285 1.9554 1.9554 2.0016 2.0016 11.6053 11.6053 11.8704 11.8704 11.8923 11.8923 11.8990 11.8990 k = 0.3468 0.3468 0.3468 ( 3542 PWs) bands (ev): -33.2582 -33.2582 -20.7647 -20.7647 -17.4544 -17.4544 -17.4184 -17.4184 -17.4072 -17.4072 -14.0391 -14.0391 -13.7012 -13.7012 -13.6972 -13.6972 -5.5518 -5.5518 -4.7228 -4.7228 -4.6849 -4.6849 0.6057 0.6057 0.9350 0.9350 0.9410 0.9410 0.9719 0.9719 1.1056 1.1056 1.1271 1.1271 1.9402 1.9402 1.9668 1.9668 2.0104 2.0104 11.6229 11.6229 11.9053 11.9053 11.9116 11.9116 11.9252 11.9252 k = 0.3548 0.3548 0.3548 ( 3542 PWs) bands (ev): -33.2579 -33.2579 -20.7640 -20.7640 -17.4627 -17.4627 -17.4265 -17.4265 -17.4161 -17.4161 -14.0243 -14.0243 -13.6864 -13.6864 -13.6828 -13.6828 -5.5569 -5.5569 -4.7282 -4.7282 -4.6929 -4.6929 0.5855 0.5855 0.9223 0.9223 0.9257 0.9257 0.9673 0.9673 1.0952 1.0952 1.1171 1.1171 1.9518 1.9518 1.9782 1.9782 2.0189 2.0189 11.6348 11.6348 11.9160 11.9160 11.9223 11.9223 11.9835 11.9835 k = 0.3629 0.3629 0.3629 ( 3536 PWs) bands (ev): -33.2575 -33.2575 -20.7635 -20.7635 -17.4706 -17.4706 -17.4341 -17.4341 -17.4245 -17.4245 -14.0101 -14.0101 -13.6723 -13.6723 -13.6689 -13.6689 -5.5620 -5.5620 -4.7334 -4.7334 -4.7009 -4.7009 0.5655 0.5655 0.9090 0.9090 0.9109 0.9109 0.9653 0.9653 1.0856 1.0856 1.1078 1.1078 1.9634 1.9634 1.9895 1.9895 2.0271 2.0271 11.6441 11.6441 11.9242 11.9242 11.9303 11.9303 12.0424 12.0424 k = 0.3710 0.3710 0.3710 ( 3533 PWs) bands (ev): -33.2572 -33.2572 -20.7629 -20.7629 -17.4782 -17.4782 -17.4414 -17.4414 -17.4326 -17.4326 -13.9965 -13.9965 -13.6588 -13.6588 -13.6557 -13.6557 -5.5670 -5.5670 -4.7385 -4.7385 -4.7088 -4.7088 0.5460 0.5460 0.8955 0.8955 0.8965 0.8965 0.9654 0.9654 1.0767 1.0767 1.0991 1.0991 1.9747 1.9747 2.0007 2.0007 2.0350 2.0350 11.6528 11.6528 11.9298 11.9298 11.9357 11.9357 12.0996 12.0996 k = 0.3790 0.3790 0.3790 ( 3533 PWs) bands (ev): -33.2569 -33.2569 -20.7624 -20.7624 -17.4854 -17.4854 -17.4482 -17.4482 -17.4402 -17.4402 -13.9836 -13.9836 -13.6459 -13.6459 -13.6432 -13.6432 -5.5719 -5.5719 -4.7434 -4.7434 -4.7166 -4.7166 0.5270 0.5270 0.8822 0.8822 0.8827 0.8827 0.9669 0.9669 1.0685 1.0685 1.0910 1.0910 1.9857 1.9857 2.0117 2.0117 2.0426 2.0426 11.6617 11.6617 11.9327 11.9327 11.9383 11.9383 12.1538 12.1538 k = 0.3871 0.3871 0.3871 ( 3533 PWs) bands (ev): -33.2566 -33.2566 -20.7619 -20.7619 -17.4922 -17.4922 -17.4545 -17.4545 -17.4473 -17.4473 -13.9714 -13.9714 -13.6338 -13.6338 -13.6313 -13.6313 -5.5766 -5.5766 -4.7481 -4.7481 -4.7241 -4.7241 0.5087 0.5087 0.8693 0.8693 0.8695 0.8695 0.9695 0.9695 1.0610 1.0610 1.0835 1.0835 1.9964 1.9964 2.0224 2.0224 2.0499 2.0499 11.6715 11.6715 11.9329 11.9329 11.9381 11.9381 12.2041 12.2041 k = 0.3952 0.3952 0.3952 ( 3530 PWs) bands (ev): -33.2564 -33.2564 -20.7614 -20.7614 -17.4986 -17.4986 -17.4604 -17.4604 -17.4541 -17.4541 -13.9600 -13.9600 -13.6223 -13.6223 -13.6202 -13.6202 -5.5812 -5.5812 -4.7526 -4.7526 -4.7315 -4.7315 0.4913 0.4913 0.8569 0.8569 0.8570 0.8570 0.9729 0.9729 1.0542 1.0542 1.0767 1.0767 2.0067 2.0067 2.0327 2.0327 2.0568 2.0568 11.6825 11.6825 11.9305 11.9305 11.9354 11.9354 12.2499 12.2499 k = 0.4032 0.4032 0.4032 ( 3530 PWs) bands (ev): -33.2561 -33.2561 -20.7610 -20.7610 -17.5046 -17.5046 -17.4659 -17.4659 -17.4603 -17.4603 -13.9493 -13.9493 -13.6116 -13.6116 -13.6098 -13.6098 -5.5856 -5.5856 -4.7569 -4.7569 -4.7385 -4.7385 0.4748 0.4748 0.8452 0.8452 0.8452 0.8452 0.9767 0.9767 1.0481 1.0481 1.0704 1.0704 2.0164 2.0164 2.0426 2.0426 2.0634 2.0634 11.6947 11.6947 11.9258 11.9258 11.9303 11.9303 12.2906 12.2906 k = 0.4113 0.4113 0.4113 ( 3539 PWs) bands (ev): -33.2559 -33.2559 -20.7607 -20.7607 -17.5102 -17.5102 -17.4709 -17.4709 -17.4661 -17.4661 -13.9394 -13.9394 -13.6018 -13.6018 -13.6001 -13.6001 -5.5897 -5.5897 -4.7609 -4.7609 -4.7451 -4.7451 0.4594 0.4594 0.8342 0.8342 0.8342 0.8342 0.9807 0.9807 1.0429 1.0429 1.0647 1.0647 2.0255 2.0255 2.0519 2.0519 2.0696 2.0696 11.7080 11.7080 11.9191 11.9191 11.9233 11.9233 12.3257 12.3257 k = 0.4194 0.4194 0.4194 ( 3542 PWs) bands (ev): -33.2557 -33.2557 -20.7603 -20.7603 -17.5153 -17.5153 -17.4754 -17.4754 -17.4714 -17.4714 -13.9303 -13.9303 -13.5926 -13.5926 -13.5913 -13.5913 -5.5936 -5.5936 -4.7647 -4.7647 -4.7514 -4.7514 0.4451 0.4451 0.8240 0.8240 0.8241 0.8241 0.9846 0.9846 1.0385 1.0385 1.0595 1.0595 2.0340 2.0340 2.0608 2.0608 2.0754 2.0754 11.7225 11.7225 11.9109 11.9109 11.9147 11.9147 12.3553 12.3553 k = 0.4274 0.4274 0.4274 ( 3530 PWs) bands (ev): -33.2555 -33.2555 -20.7600 -20.7600 -17.5199 -17.5199 -17.4796 -17.4796 -17.4762 -17.4762 -13.9220 -13.9220 -13.5843 -13.5843 -13.5832 -13.5832 -5.5972 -5.5972 -4.7681 -4.7681 -4.7572 -4.7572 0.4319 0.4319 0.8147 0.8147 0.8148 0.8148 0.9882 0.9882 1.0351 1.0351 1.0549 1.0549 2.0418 2.0418 2.0689 2.0689 2.0808 2.0808 11.7380 11.7380 11.9017 11.9017 11.9051 11.9051 12.3792 12.3792 k = 0.4355 0.4355 0.4355 ( 3524 PWs) bands (ev): -33.2553 -33.2553 -20.7597 -20.7597 -17.5241 -17.5241 -17.4832 -17.4832 -17.4806 -17.4806 -13.9145 -13.9145 -13.5768 -13.5768 -13.5759 -13.5759 -5.6005 -5.6005 -4.7712 -4.7712 -4.7625 -4.7625 0.4200 0.4200 0.8062 0.8062 0.8063 0.8063 0.9911 0.9911 1.0328 1.0328 1.0508 1.0508 2.0489 2.0489 2.0764 2.0764 2.0857 2.0857 11.7540 11.7540 11.8919 11.8919 11.8950 11.8950 12.3974 12.3974 k = 0.4435 0.4435 0.4435 ( 3524 PWs) bands (ev): -33.2552 -33.2552 -20.7595 -20.7595 -17.5278 -17.5278 -17.4865 -17.4865 -17.4844 -17.4844 -13.9079 -13.9079 -13.5701 -13.5701 -13.5694 -13.5694 -5.6034 -5.6034 -4.7740 -4.7740 -4.7672 -4.7672 0.4094 0.4094 0.7987 0.7987 0.7988 0.7988 0.9932 0.9932 1.0315 1.0315 1.0472 1.0472 2.0551 2.0551 2.0832 2.0832 2.0902 2.0902 11.7702 11.7702 11.8821 11.8821 11.8849 11.8849 12.4101 12.4101 k = 0.4516 0.4516 0.4516 ( 3524 PWs) bands (ev): -33.2550 -33.2550 -20.7593 -20.7593 -17.5311 -17.5311 -17.4893 -17.4893 -17.4878 -17.4878 -13.9021 -13.9021 -13.5643 -13.5643 -13.5638 -13.5638 -5.6060 -5.6060 -4.7765 -4.7765 -4.7714 -4.7714 0.4001 0.4001 0.7922 0.7922 0.7922 0.7922 0.9945 0.9945 1.0313 1.0313 1.0441 1.0441 2.0605 2.0605 2.0891 2.0891 2.0942 2.0942 11.7862 11.7862 11.8727 11.8727 11.8753 11.8753 12.4174 12.4174 k = 0.4597 0.4597 0.4597 ( 3520 PWs) bands (ev): -33.2549 -33.2549 -20.7591 -20.7591 -17.5338 -17.5338 -17.4917 -17.4917 -17.4906 -17.4906 -13.8972 -13.8972 -13.5594 -13.5594 -13.5590 -13.5590 -5.6083 -5.6083 -4.7786 -4.7786 -4.7750 -4.7750 0.3922 0.3922 0.7866 0.7866 0.7866 0.7866 0.9951 0.9951 1.0318 1.0318 1.0415 1.0415 2.0651 2.0651 2.0942 2.0942 2.0977 2.0977 11.8014 11.8014 11.8641 11.8641 11.8664 11.8664 12.4205 12.4205 k = 0.4677 0.4677 0.4677 ( 3526 PWs) bands (ev): -33.2548 -33.2548 -20.7590 -20.7590 -17.5361 -17.5361 -17.4936 -17.4936 -17.4929 -17.4929 -13.8932 -13.8932 -13.5553 -13.5553 -13.5551 -13.5551 -5.6101 -5.6101 -4.7803 -4.7803 -4.7780 -4.7780 0.3857 0.3857 0.7819 0.7819 0.7820 0.7820 0.9951 0.9951 1.0328 1.0328 1.0394 1.0394 2.0688 2.0688 2.0984 2.0984 2.1007 2.1007 11.8152 11.8152 11.8566 11.8566 11.8588 11.8588 12.4217 12.4217 k = 0.4758 0.4758 0.4758 ( 3532 PWs) bands (ev): -33.2547 -33.2547 -20.7589 -20.7589 -17.5378 -17.5378 -17.4951 -17.4951 -17.4947 -17.4947 -13.8901 -13.8901 -13.5522 -13.5522 -13.5521 -13.5521 -5.6116 -5.6116 -4.7817 -4.7817 -4.7804 -4.7804 0.3806 0.3806 0.7783 0.7783 0.7783 0.7783 0.9949 0.9949 1.0339 1.0339 1.0378 1.0378 2.0717 2.0717 2.1017 2.1017 2.1030 2.1030 11.8268 11.8268 11.8504 11.8504 11.8526 11.8526 12.4222 12.4222 k = 0.4839 0.4839 0.4839 ( 3544 PWs) bands (ev): -33.2547 -33.2547 -20.7588 -20.7588 -17.5391 -17.5391 -17.4962 -17.4962 -17.4960 -17.4960 -13.8879 -13.8879 -13.5500 -13.5500 -13.5499 -13.5499 -5.6126 -5.6126 -4.7827 -4.7827 -4.7821 -4.7821 0.3770 0.3770 0.7757 0.7757 0.7757 0.7757 0.9946 0.9946 1.0348 1.0348 1.0366 1.0366 2.0738 2.0738 2.1041 2.1041 2.1047 2.1047 11.8356 11.8356 11.8459 11.8459 11.8480 11.8480 12.4224 12.4224 k = 0.4919 0.4919 0.4919 ( 3544 PWs) bands (ev): -33.2547 -33.2547 -20.7587 -20.7587 -17.5399 -17.5399 -17.4969 -17.4969 -17.4968 -17.4968 -13.8865 -13.8865 -13.5486 -13.5486 -13.5486 -13.5486 -5.6133 -5.6133 -4.7832 -4.7832 -4.7831 -4.7831 0.3748 0.3748 0.7742 0.7742 0.7742 0.7742 0.9943 0.9943 1.0354 1.0354 1.0359 1.0359 2.0750 2.0750 2.1055 2.1055 2.1057 2.1057 11.8409 11.8409 11.8432 11.8432 11.8455 11.8455 12.4224 12.4224 k = 0.5000 0.5000 0.5000 ( 3544 PWs) bands (ev): -33.2546 -33.2546 -20.7587 -20.7587 -17.5401 -17.5401 -17.4971 -17.4971 -17.4971 -17.4971 -13.8861 -13.8861 -13.5482 -13.5482 -13.5482 -13.5482 -5.6135 -5.6135 -4.7834 -4.7834 -4.7834 -4.7834 0.3741 0.3741 0.7737 0.7737 0.7737 0.7737 0.9943 0.9943 1.0356 1.0356 1.0356 1.0356 2.0754 2.0754 2.1060 2.1060 2.1060 2.1060 11.8422 11.8422 11.8422 11.8422 11.8451 11.8451 12.4224 12.4224 k = 0.5000 0.5000 0.5000 ( 3544 PWs) bands (ev): -33.2546 -33.2546 -20.7587 -20.7587 -17.5401 -17.5401 -17.4971 -17.4971 -17.4971 -17.4971 -13.8861 -13.8861 -13.5482 -13.5482 -13.5482 -13.5482 -5.6135 -5.6135 -4.7834 -4.7834 -4.7834 -4.7834 0.3741 0.3741 0.7737 0.7737 0.7737 0.7737 0.9943 0.9943 1.0356 1.0356 1.0356 1.0356 2.0754 2.0754 2.1060 2.1060 2.1060 2.1060 11.8422 11.8422 11.8422 11.8422 11.8451 11.8451 12.4224 12.4224 k = 0.4900 0.5000 0.4900 ( 3544 PWs) bands (ev): -33.2547 -33.2547 -20.7587 -20.7587 -17.5398 -17.5398 -17.4970 -17.4970 -17.4967 -17.4967 -13.8865 -13.8865 -13.5488 -13.5488 -13.5484 -13.5484 -5.6133 -5.6133 -4.7832 -4.7832 -4.7831 -4.7831 0.3748 0.3748 0.7739 0.7739 0.7745 0.7745 0.9944 0.9944 1.0354 1.0354 1.0359 1.0359 2.0750 2.0750 2.1055 2.1055 2.1057 2.1057 11.8412 11.8412 11.8428 11.8428 11.8455 11.8455 12.4224 12.4224 k = 0.4800 0.5000 0.4800 ( 3544 PWs) bands (ev): -33.2547 -33.2547 -20.7588 -20.7588 -17.5391 -17.5391 -17.4966 -17.4966 -17.4956 -17.4956 -13.8879 -13.8879 -13.5509 -13.5509 -13.5491 -13.5491 -5.6126 -5.6126 -4.7827 -4.7827 -4.7820 -4.7820 0.3770 0.3770 0.7747 0.7747 0.7769 0.7769 0.9946 0.9946 1.0346 1.0346 1.0368 1.0368 2.0737 2.0737 2.1039 2.1039 2.1048 2.1048 11.8371 11.8371 11.8433 11.8433 11.8491 11.8491 12.4217 12.4217 k = 0.4700 0.5000 0.4700 ( 3532 PWs) bands (ev): -33.2547 -33.2547 -20.7589 -20.7589 -17.5378 -17.5378 -17.4960 -17.4960 -17.4937 -17.4937 -13.8902 -13.8902 -13.5543 -13.5543 -13.5502 -13.5502 -5.6115 -5.6115 -4.7818 -4.7818 -4.7802 -4.7802 0.3808 0.3808 0.7761 0.7761 0.7809 0.7809 0.9948 0.9948 1.0334 1.0334 1.0383 1.0383 2.0716 2.0716 2.1013 2.1013 2.1033 2.1033 11.8300 11.8300 11.8435 11.8435 11.8561 11.8561 12.4197 12.4197 k = 0.4600 0.5000 0.4600 ( 3524 PWs) bands (ev): -33.2548 -33.2548 -20.7590 -20.7590 -17.5362 -17.5362 -17.4950 -17.4950 -17.4911 -17.4911 -13.8934 -13.8934 -13.5590 -13.5590 -13.5517 -13.5517 -5.6100 -5.6100 -4.7804 -4.7804 -4.7777 -4.7777 0.3859 0.3859 0.7780 0.7780 0.7865 0.7865 0.9948 0.9948 1.0321 1.0321 1.0404 1.0404 2.0685 2.0685 2.0976 2.0976 2.1013 2.1013 11.8203 11.8203 11.8438 11.8438 11.8659 11.8659 12.4162 12.4162 k = 0.4500 0.5000 0.4500 ( 3520 PWs) bands (ev): -33.2549 -33.2549 -20.7591 -20.7591 -17.5342 -17.5342 -17.4937 -17.4937 -17.4878 -17.4878 -13.8976 -13.8976 -13.5650 -13.5650 -13.5537 -13.5537 -5.6081 -5.6081 -4.7788 -4.7788 -4.7745 -4.7745 0.3923 0.3923 0.7805 0.7805 0.7936 0.7936 0.9942 0.9942 1.0310 1.0310 1.0431 1.0431 2.0645 2.0645 2.0930 2.0930 2.0987 2.0987 11.8085 11.8085 11.8440 11.8440 11.8786 11.8786 12.4112 12.4112 k = 0.4400 0.5000 0.4400 ( 3522 PWs) bands (ev): -33.2550 -33.2550 -20.7593 -20.7593 -17.5320 -17.5320 -17.4919 -17.4919 -17.4837 -17.4837 -13.9028 -13.9028 -13.5724 -13.5724 -13.5560 -13.5560 -5.6059 -5.6059 -4.7768 -4.7768 -4.7707 -4.7707 0.4000 0.4000 0.7836 0.7836 0.8023 0.8023 0.9928 0.9928 1.0304 1.0304 1.0466 1.0466 2.0594 2.0594 2.0876 2.0876 2.0957 2.0957 11.7948 11.7948 11.8441 11.8441 11.8940 11.8940 12.4047 12.4047 k = 0.4300 0.5000 0.4300 ( 3532 PWs) bands (ev): -33.2552 -33.2552 -20.7595 -20.7595 -17.5297 -17.5297 -17.4895 -17.4895 -17.4789 -17.4789 -13.9090 -13.9090 -13.5811 -13.5811 -13.5586 -13.5586 -5.6032 -5.6032 -4.7744 -4.7744 -4.7662 -4.7662 0.4088 0.4088 0.7875 0.7875 0.8124 0.8124 0.9902 0.9902 1.0307 1.0307 1.0509 1.0509 2.0533 2.0533 2.0813 2.0813 2.0922 2.0922 11.7797 11.7797 11.8441 11.8441 11.9121 11.9121 12.3970 12.3970 k = 0.4200 0.5000 0.4200 ( 3532 PWs) bands (ev): -33.2553 -33.2553 -20.7597 -20.7597 -17.5274 -17.5274 -17.4863 -17.4863 -17.4733 -17.4733 -13.9162 -13.9162 -13.5911 -13.5911 -13.5615 -13.5615 -5.6002 -5.6002 -4.7717 -4.7717 -4.7612 -4.7612 0.4186 0.4186 0.7922 0.7922 0.8239 0.8239 0.9864 0.9864 1.0320 1.0320 1.0561 1.0561 2.0460 2.0460 2.0744 2.0744 2.0884 2.0884 11.7634 11.7634 11.8439 11.8439 11.9327 11.9327 12.3881 12.3881 k = 0.4100 0.5000 0.4100 ( 3532 PWs) bands (ev): -33.2555 -33.2555 -20.7600 -20.7600 -17.5253 -17.5253 -17.4823 -17.4823 -17.4671 -17.4671 -13.9244 -13.9244 -13.6022 -13.6022 -13.5646 -13.5646 -5.5968 -5.5968 -4.7687 -4.7687 -4.7556 -4.7556 0.4293 0.4293 0.7977 0.7977 0.8369 0.8369 0.9815 0.9815 1.0342 1.0342 1.0621 1.0621 2.0377 2.0377 2.0669 2.0669 2.0841 2.0841 11.7464 11.7464 11.8434 11.8434 11.9560 11.9560 12.3779 12.3779 k = 0.4000 0.5000 0.4000 ( 3522 PWs) bands (ev): -33.2557 -33.2557 -20.7603 -20.7603 -17.5234 -17.5234 -17.4773 -17.4773 -17.4601 -17.4601 -13.9337 -13.9337 -13.6145 -13.6145 -13.5679 -13.5679 -5.5932 -5.5932 -4.7653 -4.7653 -4.7495 -4.7495 0.4407 0.4407 0.8043 0.8043 0.8511 0.8511 0.9757 0.9757 1.0373 1.0373 1.0692 1.0692 2.0282 2.0282 2.0588 2.0588 2.0795 2.0795 11.7289 11.7289 11.8426 11.8426 11.9817 11.9817 12.3665 12.3665 k = 0.3900 0.5000 0.3900 ( 3518 PWs) bands (ev): -33.2559 -33.2559 -20.7607 -20.7607 -17.5219 -17.5219 -17.4714 -17.4714 -17.4524 -17.4524 -13.9439 -13.9439 -13.6280 -13.6280 -13.5714 -13.5714 -5.5892 -5.5892 -4.7617 -4.7617 -4.7429 -4.7429 0.4525 0.4525 0.8118 0.8118 0.8666 0.8666 0.9694 0.9694 1.0409 1.0409 1.0773 1.0773 2.0178 2.0178 2.0503 2.0503 2.0744 2.0744 11.7110 11.7110 11.8415 11.8415 12.0098 12.0098 12.3535 12.3535 k = 0.3800 0.5000 0.3800 ( 3526 PWs) bands (ev): -33.2561 -33.2561 -20.7610 -20.7610 -17.5206 -17.5206 -17.4647 -17.4647 -17.4440 -17.4440 -13.9553 -13.9553 -13.6426 -13.6426 -13.5749 -13.5749 -5.5850 -5.5850 -4.7578 -4.7578 -4.7359 -4.7359 0.4646 0.4646 0.8205 0.8205 0.8832 0.8832 0.9627 0.9627 1.0451 1.0451 1.0864 1.0864 2.0064 2.0064 2.0413 2.0413 2.0690 2.0690 11.6931 11.6931 11.8399 11.8399 12.0401 12.0401 12.3377 12.3377 k = 0.3700 0.5000 0.3700 ( 3522 PWs) bands (ev): -33.2564 -33.2564 -20.7614 -20.7614 -17.5196 -17.5196 -17.4570 -17.4570 -17.4349 -17.4349 -13.9677 -13.9677 -13.6583 -13.6583 -13.5785 -13.5785 -5.5806 -5.5806 -4.7536 -4.7536 -4.7285 -4.7285 0.4767 0.4767 0.8304 0.8304 0.9008 0.9008 0.9560 0.9560 1.0498 1.0498 1.0966 1.0966 1.9941 1.9941 2.0319 2.0319 2.0632 2.0632 11.6753 11.6753 11.8379 11.8379 12.0727 12.0727 12.3178 12.3178 k = 0.3600 0.5000 0.3600 ( 3530 PWs) bands (ev): -33.2566 -33.2566 -20.7618 -20.7618 -17.5188 -17.5188 -17.4486 -17.4486 -17.4251 -17.4251 -13.9811 -13.9811 -13.6750 -13.6750 -13.5820 -13.5820 -5.5760 -5.5760 -4.7492 -4.7492 -4.7209 -4.7209 0.4888 0.4888 0.8416 0.8416 0.9189 0.9189 0.9500 0.9500 1.0550 1.0550 1.1078 1.1078 1.9810 1.9810 2.0221 2.0221 2.0570 2.0570 11.6578 11.6578 11.8354 11.8354 12.1073 12.1073 12.2939 12.2939 k = 0.3500 0.5000 0.3500 ( 3534 PWs) bands (ev): -33.2569 -33.2569 -20.7623 -20.7623 -17.5182 -17.5182 -17.4395 -17.4395 -17.4147 -17.4147 -13.9956 -13.9956 -13.6926 -13.6926 -13.5855 -13.5855 -5.5712 -5.5712 -4.7446 -4.7446 -4.7129 -4.7129 0.5005 0.5005 0.8540 0.8540 0.9335 0.9335 0.9485 0.9485 1.0606 1.0606 1.1202 1.1202 1.9674 1.9674 2.0119 2.0119 2.0503 2.0503 11.6407 11.6407 11.8323 11.8323 12.1438 12.1438 12.2666 12.2666 k = 0.3400 0.5000 0.3400 ( 3542 PWs) bands (ev): -33.2572 -33.2572 -20.7628 -20.7628 -17.5176 -17.5176 -17.4297 -17.4297 -17.4037 -17.4037 -14.0111 -14.0111 -13.7111 -13.7111 -13.5890 -13.5890 -5.5662 -5.5662 -4.7398 -4.7398 -4.7048 -4.7048 0.5118 0.5118 0.8674 0.8674 0.9334 0.9334 0.9633 0.9633 1.0666 1.0666 1.1338 1.1338 1.9532 1.9532 2.0014 2.0014 2.0432 2.0432 11.6241 11.6241 11.8285 11.8285 12.1821 12.1821 12.2362 12.2362 k = 0.3300 0.5000 0.3300 ( 3534 PWs) bands (ev): -33.2575 -33.2575 -20.7633 -20.7633 -17.5172 -17.5172 -17.4193 -17.4193 -17.3920 -17.3920 -14.0274 -14.0274 -13.7304 -13.7304 -13.5923 -13.5923 -5.5612 -5.5612 -4.7348 -4.7348 -4.6966 -4.6966 0.5225 0.5225 0.8816 0.8816 0.9294 0.9294 0.9837 0.9837 1.0731 1.0731 1.1487 1.1487 1.9386 1.9386 1.9906 1.9906 2.0357 2.0357 11.6081 11.6081 11.8238 11.8238 12.2029 12.2029 12.2224 12.2224 k = 0.3200 0.5000 0.3200 ( 3544 PWs) bands (ev): -33.2578 -33.2578 -20.7638 -20.7638 -17.5169 -17.5169 -17.4084 -17.4084 -17.3798 -17.3798 -14.0448 -14.0448 -13.7506 -13.7506 -13.5956 -13.5956 -5.5561 -5.5561 -4.7296 -4.7296 -4.6883 -4.6883 0.5325 0.5325 0.8953 0.8953 0.9271 0.9271 1.0053 1.0053 1.0801 1.0801 1.1648 1.1648 1.9238 1.9238 1.9794 1.9794 2.0277 2.0277 11.5928 11.5928 11.8180 11.8180 12.1678 12.1678 12.2544 12.2544 k = 0.3100 0.5000 0.3100 ( 3532 PWs) bands (ev): -33.2581 -33.2581 -20.7644 -20.7644 -17.5166 -17.5166 -17.3970 -17.3970 -17.3670 -17.3670 -14.0629 -14.0629 -13.7713 -13.7713 -13.5987 -13.5987 -5.5509 -5.5509 -4.7243 -4.7243 -4.6799 -4.6799 0.5418 0.5418 0.9047 0.9047 0.9308 0.9308 1.0275 1.0275 1.0876 1.0876 1.1822 1.1822 1.9088 1.9088 1.9680 1.9680 2.0192 2.0192 11.5783 11.5783 11.8107 11.8107 12.1311 12.1311 12.2376 12.2376 k = 0.3000 0.5000 0.3000 ( 3540 PWs) bands (ev): -33.2585 -33.2585 -20.7650 -20.7650 -17.5163 -17.5163 -17.3852 -17.3852 -17.3536 -17.3536 -14.0819 -14.0819 -13.7928 -13.7928 -13.6017 -13.6017 -5.5457 -5.5457 -4.7189 -4.7189 -4.6717 -4.6717 0.5503 0.5503 0.9070 0.9070 0.9434 0.9434 1.0500 1.0500 1.0958 1.0958 1.2009 1.2009 1.8939 1.8939 1.9563 1.9563 2.0102 2.0102 11.5646 11.5646 11.8013 11.8013 12.0937 12.0937 12.2206 12.2206 k = 0.2900 0.5000 0.2900 ( 3536 PWs) bands (ev): -33.2588 -33.2588 -20.7656 -20.7656 -17.5161 -17.5161 -17.3730 -17.3730 -17.3398 -17.3398 -14.1016 -14.1016 -13.8148 -13.8148 -13.6045 -13.6045 -5.5405 -5.5405 -4.7134 -4.7134 -4.6635 -4.6635 0.5581 0.5581 0.9065 0.9065 0.9604 0.9604 1.0724 1.0724 1.1047 1.1047 1.2211 1.2211 1.8791 1.8791 1.9443 1.9443 2.0008 2.0008 11.5517 11.5517 11.7889 11.7889 12.0569 12.0569 12.2034 12.2034 k = 0.2800 0.5000 0.2800 ( 3548 PWs) bands (ev): -33.2591 -33.2591 -20.7662 -20.7662 -17.5158 -17.5158 -17.3605 -17.3605 -17.3256 -17.3256 -14.1220 -14.1220 -13.8373 -13.8373 -13.6072 -13.6072 -5.5353 -5.5353 -4.7079 -4.7079 -4.6554 -4.6554 0.5652 0.5652 0.9060 0.9060 0.9789 0.9789 1.0938 1.0938 1.1151 1.1151 1.2427 1.2427 1.8645 1.8645 1.9320 1.9320 1.9909 1.9909 11.5397 11.5397 11.7724 11.7724 12.0221 12.0221 12.1860 12.1860 k = 0.2700 0.5000 0.2700 ( 3544 PWs) bands (ev): -33.2595 -33.2595 -20.7669 -20.7669 -17.5156 -17.5156 -17.3477 -17.3477 -17.3109 -17.3109 -14.1430 -14.1430 -13.8602 -13.8602 -13.6097 -13.6097 -5.5302 -5.5302 -4.7023 -4.7023 -4.6476 -4.6476 0.5717 0.5717 0.9063 0.9063 0.9981 0.9981 1.1123 1.1123 1.1289 1.1289 1.2657 1.2657 1.8505 1.8505 1.9194 1.9194 1.9805 1.9805 11.5286 11.5286 11.7503 11.7503 11.9911 11.9911 12.1687 12.1687 k = 0.2600 0.5000 0.2600 ( 3544 PWs) bands (ev): -33.2598 -33.2598 -20.7675 -20.7675 -17.5154 -17.5154 -17.3346 -17.3346 -17.2959 -17.2959 -14.1644 -14.1644 -13.8834 -13.8834 -13.6121 -13.6121 -5.5252 -5.5252 -4.6967 -4.6967 -4.6400 -4.6400 0.5775 0.5775 0.9079 0.9079 1.0174 1.0174 1.1260 1.1260 1.1477 1.1477 1.2902 1.2902 1.8370 1.8370 1.9066 1.9066 1.9696 1.9696 11.5184 11.5184 11.7216 11.7216 11.9652 11.9652 12.1515 12.1515 k = 0.2500 0.5000 0.2500 ( 3516 PWs) bands (ev): -33.2602 -33.2602 -20.7682 -20.7682 -17.5151 -17.5151 -17.3213 -17.3213 -17.2806 -17.2806 -14.1862 -14.1862 -13.9067 -13.9067 -13.6143 -13.6143 -5.5202 -5.5202 -4.6911 -4.6911 -4.6326 -4.6326 0.5828 0.5828 0.9108 0.9108 1.0367 1.0367 1.1376 1.1376 1.1685 1.1685 1.3159 1.3159 1.8244 1.8244 1.8936 1.8936 1.9582 1.9582 11.5091 11.5091 11.6863 11.6863 11.9451 11.9451 12.1345 12.1345 k = 0.2400 0.5000 0.2400 ( 3520 PWs) bands (ev): -33.2605 -33.2605 -20.7689 -20.7689 -17.5148 -17.5148 -17.3078 -17.3078 -17.2651 -17.2651 -14.2084 -14.2084 -13.9303 -13.9303 -13.6164 -13.6164 -5.5154 -5.5154 -4.6855 -4.6855 -4.6256 -4.6256 0.5877 0.5877 0.9151 0.9151 1.0556 1.0556 1.1489 1.1489 1.1893 1.1893 1.3429 1.3429 1.8127 1.8127 1.8803 1.8803 1.9463 1.9463 11.5007 11.5007 11.6448 11.6448 11.9302 11.9302 12.1176 12.1176 k = 0.2300 0.5000 0.2300 ( 3516 PWs) bands (ev): -33.2609 -33.2609 -20.7696 -20.7696 -17.5145 -17.5145 -17.2942 -17.2942 -17.2494 -17.2494 -14.2308 -14.2308 -13.9540 -13.9540 -13.6184 -13.6184 -5.5108 -5.5108 -4.6801 -4.6801 -4.6189 -4.6189 0.5921 0.5921 0.9209 0.9209 1.0741 1.0741 1.1605 1.1605 1.2095 1.2095 1.3710 1.3710 1.8022 1.8022 1.8668 1.8668 1.9339 1.9339 11.4932 11.4932 11.5987 11.5987 11.9196 11.9196 12.1010 12.1010 k = 0.2200 0.5000 0.2200 ( 3516 PWs) bands (ev): -33.2612 -33.2612 -20.7703 -20.7703 -17.5142 -17.5142 -17.2806 -17.2806 -17.2335 -17.2335 -14.2533 -14.2533 -13.9776 -13.9776 -13.6202 -13.6202 -5.5062 -5.5062 -4.6747 -4.6747 -4.6126 -4.6126 0.5961 0.5961 0.9283 0.9283 1.0920 1.0920 1.1723 1.1723 1.2287 1.2287 1.4000 1.4000 1.7929 1.7929 1.8530 1.8530 1.9210 1.9210 11.4864 11.4864 11.5492 11.5492 11.9123 11.9123 12.0847 12.0847 k = 0.2100 0.5000 0.2100 ( 3516 PWs) bands (ev): -33.2615 -33.2615 -20.7710 -20.7710 -17.5139 -17.5139 -17.2670 -17.2670 -17.2176 -17.2176 -14.2759 -14.2759 -14.0011 -14.0011 -13.6219 -13.6219 -5.5019 -5.5019 -4.6694 -4.6694 -4.6066 -4.6066 0.5999 0.5999 0.9372 0.9372 1.1094 1.1094 1.1846 1.1846 1.2464 1.2464 1.4297 1.4297 1.7852 1.7852 1.8391 1.8391 1.9077 1.9077 11.4797 11.4797 11.4981 11.4981 11.9074 11.9074 12.0689 12.0689 k = 0.2000 0.5000 0.2000 ( 3514 PWs) bands (ev): -33.2619 -33.2619 -20.7717 -20.7717 -17.5136 -17.5136 -17.2534 -17.2534 -17.2017 -17.2017 -14.2984 -14.2984 -14.0244 -14.0244 -13.6235 -13.6235 -5.4977 -5.4977 -4.6643 -4.6643 -4.6011 -4.6011 0.6033 0.6033 0.9476 0.9476 1.1261 1.1261 1.1974 1.1974 1.2626 1.2626 1.4600 1.4600 1.7789 1.7789 1.8251 1.8251 1.8938 1.8938 11.4431 11.4431 11.4764 11.4764 11.9045 11.9045 12.0536 12.0536 k = 0.1900 0.5000 0.1900 ( 3514 PWs) bands (ev): -33.2622 -33.2622 -20.7724 -20.7724 -17.5132 -17.5132 -17.2399 -17.2399 -17.1859 -17.1859 -14.3207 -14.3207 -14.0473 -14.0473 -13.6250 -13.6250 -5.4938 -5.4938 -4.6593 -4.6593 -4.5959 -4.5959 0.6065 0.6065 0.9596 0.9596 1.1422 1.1422 1.2106 1.2106 1.2770 1.2770 1.4905 1.4905 1.7740 1.7740 1.8113 1.8113 1.8795 1.8795 11.3896 11.3896 11.4716 11.4716 11.9030 11.9030 12.0389 12.0389 k = 0.1800 0.5000 0.1800 ( 3522 PWs) bands (ev): -33.2625 -33.2625 -20.7731 -20.7731 -17.5129 -17.5129 -17.2266 -17.2266 -17.1702 -17.1702 -14.3428 -14.3428 -14.0700 -14.0700 -13.6264 -13.6264 -5.4900 -5.4900 -4.6545 -4.6545 -4.5910 -4.5910 0.6094 0.6094 0.9730 0.9730 1.1576 1.1576 1.2242 1.2242 1.2894 1.2894 1.5210 1.5210 1.7698 1.7698 1.7983 1.7983 1.8647 1.8647 11.3357 11.3357 11.4676 11.4676 11.9025 11.9025 12.0248 12.0248 k = 0.1700 0.5000 0.1700 ( 3518 PWs) bands (ev): -33.2628 -33.2628 -20.7737 -20.7737 -17.5125 -17.5125 -17.2135 -17.2135 -17.1548 -17.1548 -14.3644 -14.3644 -14.0920 -14.0920 -13.6277 -13.6277 -5.4865 -5.4865 -4.6500 -4.6500 -4.5866 -4.5866 0.6122 0.6122 0.9879 0.9879 1.1724 1.1724 1.2382 1.2382 1.2999 1.2999 1.5513 1.5513 1.7642 1.7642 1.7884 1.7884 1.8495 1.8495 11.2823 11.2823 11.4642 11.4642 11.9029 11.9029 12.0112 12.0112 k = 0.1600 0.5000 0.1600 ( 3518 PWs) bands (ev): -33.2631 -33.2631 -20.7744 -20.7744 -17.5121 -17.5121 -17.2007 -17.2007 -17.1396 -17.1396 -14.3856 -14.3856 -14.1135 -14.1135 -13.6289 -13.6289 -5.4831 -5.4831 -4.6456 -4.6456 -4.5824 -4.5824 0.6147 0.6147 1.0040 1.0040 1.1865 1.1865 1.2526 1.2526 1.3084 1.3084 1.5812 1.5812 1.7542 1.7542 1.7846 1.7846 1.8338 1.8338 11.2296 11.2296 11.4612 11.4612 11.9039 11.9039 11.9978 11.9978 k = 0.1500 0.5000 0.1500 ( 3522 PWs) bands (ev): -33.2634 -33.2634 -20.7750 -20.7750 -17.5117 -17.5117 -17.1883 -17.1883 -17.1249 -17.1249 -14.4062 -14.4062 -14.1343 -14.1343 -13.6300 -13.6300 -5.4800 -5.4800 -4.6415 -4.6415 -4.5787 -4.5787 0.6171 0.6171 1.0214 1.0214 1.1998 1.1998 1.2673 1.2673 1.3151 1.3151 1.6102 1.6102 1.7406 1.7406 1.7859 1.7859 1.8178 1.8178 11.1782 11.1782 11.4585 11.4585 11.9053 11.9053 11.9829 11.9829 k = 0.1400 0.5000 0.1400 ( 3524 PWs) bands (ev): -33.2637 -33.2637 -20.7757 -20.7757 -17.5114 -17.5114 -17.1762 -17.1762 -17.1105 -17.1105 -14.4261 -14.4261 -14.1544 -14.1544 -13.6310 -13.6310 -5.4771 -5.4771 -4.6377 -4.6377 -4.5752 -4.5752 0.6193 0.6193 1.0399 1.0399 1.2125 1.2125 1.2821 1.2821 1.3203 1.3203 1.6382 1.6382 1.7255 1.7255 1.7901 1.7901 1.8013 1.8013 11.1284 11.1284 11.4558 11.4558 11.9066 11.9066 11.9612 11.9612 k = 0.1300 0.5000 0.1300 ( 3524 PWs) bands (ev): -33.2640 -33.2640 -20.7763 -20.7763 -17.5110 -17.5110 -17.1646 -17.1646 -17.0967 -17.0967 -14.4451 -14.4451 -14.1735 -14.1735 -13.6319 -13.6319 -5.4744 -5.4744 -4.6342 -4.6342 -4.5721 -4.5721 0.6214 0.6214 1.0594 1.0594 1.2244 1.2244 1.2966 1.2966 1.3247 1.3247 1.6643 1.6643 1.7103 1.7103 1.7845 1.7845 1.7963 1.7963 11.0806 11.0806 11.4532 11.4532 11.9059 11.9059 11.9374 11.9374 k = 0.1200 0.5000 0.1200 ( 3522 PWs) bands (ev): -33.2642 -33.2642 -20.7768 -20.7768 -17.5106 -17.5106 -17.1536 -17.1536 -17.0835 -17.0835 -14.4633 -14.4633 -14.1916 -14.1916 -13.6327 -13.6327 -5.4720 -5.4720 -4.6309 -4.6309 -4.5692 -4.5692 0.6233 0.6233 1.0797 1.0797 1.2355 1.2355 1.3092 1.3092 1.3300 1.3300 1.6818 1.6818 1.7019 1.7019 1.7673 1.7673 1.8038 1.8038 11.0349 11.0349 11.4505 11.4505 11.8957 11.8957 11.9237 11.9237 k = 0.1100 0.5000 0.1100 ( 3530 PWs) bands (ev): -33.2644 -33.2644 -20.7774 -20.7774 -17.5103 -17.5103 -17.1432 -17.1432 -17.0711 -17.0711 -14.4804 -14.4804 -14.2087 -14.2087 -13.6335 -13.6335 -5.4698 -5.4698 -4.6279 -4.6279 -4.5667 -4.5667 0.6250 0.6250 1.1007 1.1007 1.2458 1.2458 1.3167 1.3167 1.3397 1.3397 1.6716 1.6716 1.7191 1.7191 1.7498 1.7498 1.8122 1.8122 10.9918 10.9918 11.4474 11.4474 11.8755 11.8755 11.9221 11.9221 k = 0.1000 0.5000 0.1000 ( 3530 PWs) bands (ev): -33.2646 -33.2646 -20.7779 -20.7779 -17.5099 -17.5099 -17.1334 -17.1334 -17.0593 -17.0593 -14.4965 -14.4965 -14.2247 -14.2247 -13.6342 -13.6342 -5.4677 -5.4677 -4.6252 -4.6252 -4.5644 -4.5644 0.6266 0.6266 1.1222 1.1222 1.2553 1.2553 1.3193 1.3193 1.3539 1.3539 1.6550 1.6550 1.7317 1.7317 1.7409 1.7409 1.8214 1.8214 10.9514 10.9514 11.4441 11.4441 11.8544 11.8544 11.9236 11.9236 k = 0.0900 0.5000 0.0900 ( 3538 PWs) bands (ev): -33.2648 -33.2648 -20.7783 -20.7783 -17.5096 -17.5096 -17.1243 -17.1243 -17.0485 -17.0485 -14.5113 -14.5113 -14.2394 -14.2394 -13.6348 -13.6348 -5.4659 -5.4659 -4.6228 -4.6228 -4.5623 -4.5623 0.6281 0.6281 1.1440 1.1440 1.2638 1.2638 1.3197 1.3197 1.3699 1.3699 1.6375 1.6375 1.7138 1.7138 1.7609 1.7609 1.8309 1.8309 10.9141 10.9141 11.4403 11.4403 11.8352 11.8352 11.9256 11.9256 k = 0.0800 0.5000 0.0800 ( 3534 PWs) bands (ev): -33.2650 -33.2650 -20.7787 -20.7787 -17.5093 -17.5093 -17.1161 -17.1161 -17.0385 -17.0385 -14.5249 -14.5249 -14.2528 -14.2528 -13.6353 -13.6353 -5.4643 -5.4643 -4.6207 -4.6207 -4.5604 -4.5604 0.6294 0.6294 1.1659 1.1659 1.2714 1.2714 1.3193 1.3193 1.3868 1.3868 1.6198 1.6198 1.6955 1.6955 1.7790 1.7790 1.8405 1.8405 10.8800 10.8800 11.4363 11.4363 11.8184 11.8184 11.9273 11.9273 k = 0.0700 0.5000 0.0700 ( 3520 PWs) bands (ev): -33.2652 -33.2652 -20.7791 -20.7791 -17.5090 -17.5090 -17.1086 -17.1086 -17.0295 -17.0295 -14.5370 -14.5370 -14.2647 -14.2647 -13.6358 -13.6358 -5.4629 -5.4629 -4.6189 -4.6189 -4.5588 -4.5588 0.6306 0.6306 1.1876 1.1876 1.2778 1.2778 1.3186 1.3186 1.4041 1.4041 1.6022 1.6022 1.6771 1.6771 1.7950 1.7950 1.8500 1.8500 10.8495 10.8495 11.4321 11.4321 11.8042 11.8042 11.9286 11.9286 k = 0.0600 0.5000 0.0600 ( 3526 PWs) bands (ev): -33.2653 -33.2653 -20.7795 -20.7795 -17.5088 -17.5088 -17.1020 -17.1020 -17.0216 -17.0216 -14.5477 -14.5477 -14.2753 -14.2753 -13.6362 -13.6362 -5.4617 -5.4617 -4.6173 -4.6173 -4.5574 -4.5574 0.6316 0.6316 1.2086 1.2086 1.2832 1.2832 1.3180 1.3180 1.4216 1.4216 1.5850 1.5850 1.6585 1.6585 1.8086 1.8086 1.8591 1.8591 10.8226 10.8226 11.4278 11.4278 11.7923 11.7923 11.9297 11.9297 k = 0.0500 0.5000 0.0500 ( 3534 PWs) bands (ev): -33.2654 -33.2654 -20.7797 -20.7797 -17.5086 -17.5086 -17.0964 -17.0964 -17.0148 -17.0148 -14.5569 -14.5569 -14.2844 -14.2844 -13.6366 -13.6366 -5.4607 -5.4607 -4.6160 -4.6160 -4.5562 -4.5562 0.6324 0.6324 1.2286 1.2286 1.2873 1.2873 1.3177 1.3177 1.4391 1.4391 1.5687 1.5687 1.6399 1.6399 1.8199 1.8199 1.8676 1.8676 10.7995 10.7995 11.4235 11.4235 11.7829 11.7829 11.9309 11.9309 k = 0.0400 0.5000 0.0400 ( 3534 PWs) bands (ev): -33.2655 -33.2655 -20.7800 -20.7800 -17.5084 -17.5084 -17.0918 -17.0918 -17.0092 -17.0092 -14.5645 -14.5645 -14.2918 -14.2918 -13.6368 -13.6368 -5.4599 -5.4599 -4.6150 -4.6150 -4.5553 -4.5553 0.6331 0.6331 1.2470 1.2470 1.2903 1.2903 1.3177 1.3177 1.4562 1.4562 1.5539 1.5539 1.6213 1.6213 1.8289 1.8289 1.8750 1.8750 10.7804 10.7804 11.4197 11.4197 11.7755 11.7755 11.9325 11.9325 k = 0.0300 0.5000 0.0300 ( 3530 PWs) bands (ev): -33.2656 -33.2656 -20.7802 -20.7802 -17.5082 -17.5082 -17.0881 -17.0881 -17.0048 -17.0048 -14.5705 -14.5705 -14.2977 -14.2977 -13.6370 -13.6370 -5.4593 -5.4593 -4.6142 -4.6142 -4.5545 -4.5545 0.6337 0.6337 1.2629 1.2629 1.2922 1.2922 1.3182 1.3182 1.4722 1.4722 1.5420 1.5420 1.6029 1.6029 1.8357 1.8357 1.8812 1.8812 10.7654 10.7654 11.4164 11.4164 11.7701 11.7701 11.9343 11.9343 k = 0.0200 0.5000 0.0200 ( 3530 PWs) bands (ev): -33.2657 -33.2657 -20.7803 -20.7803 -17.5081 -17.5081 -17.0855 -17.0855 -17.0016 -17.0016 -14.5748 -14.5748 -14.3019 -14.3019 -13.6372 -13.6372 -5.4589 -5.4589 -4.6136 -4.6136 -4.5540 -4.5540 0.6341 0.6341 1.2754 1.2754 1.2933 1.2933 1.3189 1.3189 1.4853 1.4853 1.5353 1.5353 1.5850 1.5850 1.8405 1.8405 1.8858 1.8858 10.7547 10.7547 11.4139 11.4139 11.7663 11.7663 11.9360 11.9360 k = 0.0100 0.5000 0.0100 ( 3542 PWs) bands (ev): -33.2657 -33.2657 -20.7804 -20.7804 -17.5081 -17.5081 -17.0839 -17.0839 -16.9997 -16.9997 -14.5774 -14.5774 -14.3044 -14.3044 -13.6373 -13.6373 -5.4586 -5.4586 -4.6133 -4.6133 -4.5537 -4.5537 0.6343 0.6343 1.2835 1.2835 1.2939 1.2939 1.3195 1.3195 1.4927 1.4927 1.5368 1.5368 1.5685 1.5685 1.8434 1.8434 1.8887 1.8887 10.7482 10.7482 11.4123 11.4123 11.7641 11.7641 11.9371 11.9371 k = 0.0000 0.5000-0.0000 ( 3546 PWs) bands (ev): -33.2657 -33.2657 -20.7804 -20.7804 -17.5081 -17.5081 -17.0833 -17.0833 -16.9990 -16.9990 -14.5783 -14.5783 -14.3053 -14.3053 -13.6374 -13.6374 -5.4585 -5.4585 -4.6132 -4.6132 -4.5536 -4.5536 0.6344 0.6344 1.2862 1.2862 1.2940 1.2940 1.3198 1.3198 1.4945 1.4945 1.5420 1.5420 1.5589 1.5589 1.8443 1.8443 1.8896 1.8896 10.7460 10.7460 11.4117 11.4117 11.7634 11.7634 11.9375 11.9375 k = 0.5000 0.5000-0.0000 ( 3532 PWs) bands (ev): -33.2602 -33.2602 -20.7668 -20.7668 -17.5323 -17.5323 -17.5035 -17.5035 -17.0364 -17.0364 -14.4610 -14.4610 -13.7372 -13.7372 -13.5512 -13.5512 -5.5072 -5.5072 -4.7025 -4.7025 -4.5654 -4.5654 0.4831 0.4831 0.6332 0.6332 0.7716 0.7716 1.3795 1.3795 1.3805 1.3805 1.6074 1.6074 1.6383 1.6383 1.6611 1.6611 2.0843 2.0843 11.6067 11.6067 11.6200 11.6200 11.6369 11.6369 11.6406 11.6406 k = 0.5000 0.5000 0.0139 ( 3544 PWs) bands (ev): -33.2602 -33.2602 -20.7668 -20.7668 -17.5323 -17.5323 -17.5035 -17.5035 -17.0375 -17.0375 -14.4595 -14.4595 -13.7371 -13.7371 -13.5512 -13.5512 -5.5074 -5.5074 -4.7026 -4.7026 -4.5659 -4.5659 0.4830 0.4830 0.6340 0.6340 0.7717 0.7717 1.3776 1.3776 1.3785 1.3785 1.6085 1.6085 1.6404 1.6404 1.6601 1.6601 2.0844 2.0844 11.6080 11.6080 11.6208 11.6208 11.6375 11.6375 11.6411 11.6411 k = 0.5000 0.5000 0.0278 ( 3544 PWs) bands (ev): -33.2601 -33.2601 -20.7668 -20.7668 -17.5323 -17.5323 -17.5034 -17.5034 -17.0409 -17.0409 -14.4548 -14.4548 -13.7368 -13.7368 -13.5512 -13.5512 -5.5080 -5.5080 -4.7031 -4.7031 -4.5673 -4.5673 0.4830 0.4830 0.6362 0.6362 0.7717 0.7717 1.3721 1.3721 1.3728 1.3728 1.6109 1.6109 1.6466 1.6466 1.6579 1.6579 2.0844 2.0844 11.6120 11.6120 11.6233 11.6233 11.6391 11.6391 11.6428 11.6428 k = 0.5000 0.5000 0.0417 ( 3544 PWs) bands (ev): -33.2601 -33.2601 -20.7667 -20.7667 -17.5323 -17.5323 -17.5034 -17.5034 -17.0465 -17.0465 -14.4470 -14.4470 -13.7364 -13.7364 -13.5512 -13.5512 -5.5090 -5.5090 -4.7039 -4.7039 -4.5695 -4.5695 0.4829 0.4829 0.6400 0.6400 0.7718 0.7718 1.3636 1.3636 1.3639 1.3639 1.6114 1.6114 1.6564 1.6564 1.6572 1.6572 2.0845 2.0845 11.6185 11.6185 11.6274 11.6274 11.6418 11.6418 11.6457 11.6457 k = 0.5000 0.5000 0.0556 ( 3540 PWs) bands (ev): -33.2600 -33.2600 -20.7666 -20.7666 -17.5322 -17.5322 -17.5033 -17.5033 -17.0542 -17.0542 -14.4363 -14.4363 -13.7357 -13.7357 -13.5511 -13.5511 -5.5103 -5.5103 -4.7050 -4.7050 -4.5726 -4.5726 0.4827 0.4827 0.6452 0.6452 0.7720 0.7720 1.3525 1.3525 1.3527 1.3527 1.6058 1.6058 1.6617 1.6617 1.6691 1.6691 2.0847 2.0847 11.6276 11.6276 11.6330 11.6330 11.6456 11.6456 11.6497 11.6497 k = 0.5000 0.5000 0.0694 ( 3540 PWs) bands (ev): -33.2599 -33.2599 -20.7665 -20.7665 -17.5321 -17.5321 -17.5032 -17.5032 -17.0639 -17.0639 -14.4227 -14.4227 -13.7349 -13.7349 -13.5511 -13.5511 -5.5120 -5.5120 -4.7063 -4.7063 -4.5766 -4.5766 0.4825 0.4825 0.6518 0.6518 0.7722 0.7722 1.3391 1.3391 1.3400 1.3400 1.5931 1.5931 1.6720 1.6720 1.6840 1.6840 2.0849 2.0849 11.6390 11.6390 11.6400 11.6400 11.6504 11.6504 11.6549 11.6549 k = 0.5000 0.5000 0.0833 ( 3548 PWs) bands (ev): -33.2598 -33.2598 -20.7663 -20.7663 -17.5320 -17.5320 -17.5031 -17.5031 -17.0755 -17.0755 -14.4066 -14.4066 -13.7339 -13.7339 -13.5510 -13.5510 -5.5141 -5.5141 -4.7080 -4.7080 -4.5814 -4.5814 0.4822 0.4822 0.6597 0.6597 0.7725 0.7725 1.3244 1.3244 1.3260 1.3260 1.5747 1.5747 1.6859 1.6859 1.7006 1.7006 2.0852 2.0852 11.6482 11.6482 11.6518 11.6518 11.6562 11.6562 11.6622 11.6622 k = 0.5000 0.5000 0.0972 ( 3556 PWs) bands (ev): -33.2597 -33.2597 -20.7661 -20.7661 -17.5319 -17.5319 -17.5029 -17.5029 -17.0889 -17.0889 -14.3880 -14.3880 -13.7327 -13.7327 -13.5509 -13.5509 -5.5166 -5.5166 -4.7099 -4.7099 -4.5869 -4.5869 0.4819 0.4819 0.6689 0.6689 0.7728 0.7728 1.3088 1.3088 1.3112 1.3112 1.5521 1.5521 1.7021 1.7021 1.7184 1.7184 2.0854 2.0854 11.6574 11.6574 11.6629 11.6629 11.6630 11.6630 11.6744 11.6744 k = 0.5000 0.5000 0.1111 ( 3532 PWs) bands (ev): -33.2595 -33.2595 -20.7659 -20.7659 -17.5317 -17.5317 -17.5027 -17.5027 -17.1037 -17.1037 -14.3670 -14.3670 -13.7311 -13.7311 -13.5508 -13.5508 -5.5193 -5.5193 -4.7121 -4.7121 -4.5931 -4.5931 0.4815 0.4815 0.6792 0.6792 0.7732 0.7732 1.2926 1.2926 1.2959 1.2959 1.5261 1.5261 1.7196 1.7196 1.7371 1.7371 2.0858 2.0858 11.6673 11.6673 11.6708 11.6708 11.6720 11.6720 11.6922 11.6922 k = 0.5000 0.5000 0.1250 ( 3532 PWs) bands (ev): -33.2594 -33.2594 -20.7656 -20.7656 -17.5316 -17.5316 -17.5025 -17.5025 -17.1200 -17.1200 -14.3442 -14.3442 -13.7294 -13.7294 -13.5507 -13.5507 -5.5224 -5.5224 -4.7145 -4.7145 -4.6000 -4.6000 0.4809 0.4809 0.6906 0.6906 0.7738 0.7738 1.2761 1.2761 1.2803 1.2803 1.4969 1.4969 1.7380 1.7380 1.7564 1.7564 2.0862 2.0862 11.6772 11.6772 11.6800 11.6800 11.6807 11.6807 11.7131 11.7131 k = 0.5000 0.5000 0.1389 ( 3532 PWs) bands (ev): -33.2592 -33.2592 -20.7654 -20.7654 -17.5314 -17.5314 -17.5023 -17.5023 -17.1375 -17.1375 -14.3198 -14.3198 -13.7273 -13.7273 -13.5506 -13.5506 -5.5257 -5.5257 -4.7171 -4.7171 -4.6075 -4.6075 0.4802 0.4802 0.7028 0.7028 0.7746 0.7746 1.2595 1.2595 1.2647 1.2647 1.4652 1.4652 1.7570 1.7570 1.7760 1.7760 2.0866 2.0866 11.6868 11.6868 11.6899 11.6899 11.6908 11.6908 11.7364 11.7364 k = 0.5000 0.5000 0.1528 ( 3540 PWs) bands (ev): -33.2590 -33.2590 -20.7651 -20.7651 -17.5313 -17.5313 -17.5021 -17.5021 -17.1559 -17.1559 -14.2939 -14.2939 -13.7250 -13.7250 -13.5505 -13.5505 -5.5293 -5.5293 -4.7199 -4.7199 -4.6154 -4.6154 0.4794 0.4794 0.7156 0.7156 0.7757 0.7757 1.2429 1.2429 1.2490 1.2490 1.4312 1.4312 1.7762 1.7762 1.7958 1.7958 2.0870 2.0870 11.6966 11.6966 11.6996 11.6996 11.7022 11.7022 11.7618 11.7618 k = 0.5000 0.5000 0.1667 ( 3556 PWs) bands (ev): -33.2588 -33.2588 -20.7648 -20.7648 -17.5311 -17.5311 -17.5019 -17.5019 -17.1752 -17.1752 -14.2670 -14.2670 -13.7223 -13.7223 -13.5505 -13.5505 -5.5332 -5.5332 -4.7229 -4.7229 -4.6239 -4.6239 0.4784 0.4784 0.7286 0.7286 0.7774 0.7774 1.2265 1.2265 1.2335 1.2335 1.3954 1.3954 1.7956 1.7956 1.8157 1.8157 2.0875 2.0875 11.7067 11.7067 11.7096 11.7096 11.7139 11.7139 11.7890 11.7890 k = 0.5000 0.5000 0.1806 ( 3548 PWs) bands (ev): -33.2586 -33.2586 -20.7645 -20.7645 -17.5310 -17.5310 -17.5017 -17.5017 -17.1951 -17.1951 -14.2392 -14.2392 -13.7191 -13.7191 -13.5503 -13.5503 -5.5372 -5.5372 -4.7261 -4.7261 -4.6326 -4.6326 0.4772 0.4772 0.7412 0.7412 0.7802 0.7802 1.2104 1.2104 1.2182 1.2182 1.3581 1.3581 1.8150 1.8150 1.8355 1.8355 2.0880 2.0880 11.7173 11.7173 11.7201 11.7201 11.7255 11.7255 11.8180 11.8180 k = 0.5000 0.5000 0.1944 ( 3532 PWs) bands (ev): -33.2583 -33.2583 -20.7642 -20.7642 -17.5308 -17.5308 -17.5014 -17.5014 -17.2154 -17.2154 -14.2109 -14.2109 -13.7155 -13.7155 -13.5502 -13.5502 -5.5415 -5.5415 -4.7293 -4.7293 -4.6417 -4.6417 0.4758 0.4758 0.7520 0.7520 0.7854 0.7854 1.1946 1.1946 1.2031 1.2031 1.3197 1.3197 1.8342 1.8342 1.8552 1.8552 2.0885 2.0885 11.7281 11.7281 11.7309 11.7309 11.7369 11.7369 11.8486 11.8486 k = 0.5000 0.5000 0.2083 ( 3520 PWs) bands (ev): -33.2581 -33.2581 -20.7638 -20.7638 -17.5306 -17.5306 -17.5011 -17.5011 -17.2360 -17.2360 -14.1825 -14.1825 -13.7113 -13.7113 -13.5500 -13.5500 -5.5458 -5.5458 -4.7327 -4.7327 -4.6510 -4.6510 0.4740 0.4740 0.7596 0.7596 0.7942 0.7942 1.1792 1.1792 1.1881 1.1881 1.2808 1.2808 1.8532 1.8532 1.8745 1.8745 2.0891 2.0891 11.7391 11.7391 11.7418 11.7418 11.7480 11.7480 11.8805 11.8805 k = 0.5000 0.5000 0.2222 ( 3516 PWs) bands (ev): -33.2579 -33.2579 -20.7635 -20.7635 -17.5304 -17.5304 -17.5008 -17.5008 -17.2566 -17.2566 -14.1542 -14.1542 -13.7066 -13.7066 -13.5499 -13.5499 -5.5503 -5.5503 -4.7362 -4.7362 -4.6605 -4.6605 0.4720 0.4720 0.7640 0.7640 0.8065 0.8065 1.1643 1.1643 1.1730 1.1730 1.2421 1.2421 1.8719 1.8719 1.8935 1.8935 2.0897 2.0897 11.7500 11.7500 11.7527 11.7527 11.7586 11.7586 11.9135 11.9135 k = 0.5000 0.5000 0.2361 ( 3520 PWs) bands (ev): -33.2576 -33.2576 -20.7631 -20.7631 -17.5303 -17.5303 -17.5005 -17.5005 -17.2772 -17.2772 -14.1264 -14.1264 -13.7013 -13.7013 -13.5497 -13.5497 -5.5549 -5.5549 -4.7397 -4.7397 -4.6700 -4.6700 0.4696 0.4696 0.7665 0.7665 0.8210 0.8210 1.1500 1.1500 1.1568 1.1568 1.2048 1.2048 1.8902 1.8902 1.9120 1.9120 2.0903 2.0903 11.7609 11.7609 11.7634 11.7634 11.7686 11.7686 11.9474 11.9474 k = 0.5000 0.5000 0.2500 ( 3520 PWs) bands (ev): -33.2574 -33.2574 -20.7628 -20.7628 -17.5302 -17.5302 -17.5003 -17.5003 -17.2976 -17.2976 -14.0994 -14.0994 -13.6953 -13.6953 -13.5496 -13.5496 -5.5595 -5.5595 -4.7432 -4.7432 -4.6795 -4.6795 0.4668 0.4668 0.7681 0.7681 0.8364 0.8364 1.1362 1.1362 1.1368 1.1368 1.1722 1.1722 1.9080 1.9080 1.9300 1.9300 2.0909 2.0909 11.7715 11.7715 11.7739 11.7739 11.7780 11.7780 11.9820 11.9820 k = 0.5000 0.5000 0.2639 ( 3520 PWs) bands (ev): -33.2572 -33.2572 -20.7624 -20.7624 -17.5301 -17.5301 -17.5000 -17.5000 -17.3175 -17.3175 -14.0735 -14.0735 -13.6885 -13.6885 -13.5495 -13.5495 -5.5642 -5.5642 -4.7467 -4.7467 -4.6890 -4.6890 0.4635 0.4635 0.7691 0.7691 0.8522 0.8522 1.1083 1.1083 1.1230 1.1230 1.1493 1.1493 1.9252 1.9252 1.9474 1.9474 2.0915 2.0915 11.7818 11.7818 11.7840 11.7840 11.7867 11.7867 12.0172 12.0172 k = 0.5000 0.5000 0.2778 ( 3520 PWs) bands (ev): -33.2569 -33.2569 -20.7621 -20.7621 -17.5300 -17.5300 -17.4997 -17.4997 -17.3369 -17.3369 -14.0489 -14.0489 -13.6808 -13.6808 -13.5493 -13.5493 -5.5688 -5.5688 -4.7502 -4.7502 -4.6983 -4.6983 0.4598 0.4598 0.7699 0.7699 0.8681 0.8681 1.0743 1.0743 1.1105 1.1105 1.1335 1.1335 1.9418 1.9418 1.9642 1.9642 2.0922 2.0922 11.7915 11.7915 11.7935 11.7935 11.7946 11.7946 12.0525 12.0525 k = 0.5000 0.5000 0.2917 ( 3520 PWs) bands (ev): -33.2567 -33.2567 -20.7617 -20.7617 -17.5300 -17.5300 -17.4994 -17.4994 -17.3557 -17.3557 -14.0259 -14.0259 -13.6724 -13.6724 -13.5492 -13.5492 -5.5733 -5.5733 -4.7537 -4.7537 -4.7073 -4.7073 0.4555 0.4555 0.7705 0.7705 0.8838 0.8838 1.0392 1.0392 1.0986 1.0986 1.1208 1.1208 1.9577 1.9577 1.9803 1.9803 2.0929 2.0929 11.8006 11.8006 11.8019 11.8019 11.8024 11.8024 12.0879 12.0879 k = 0.5000 0.5000 0.3056 ( 3512 PWs) bands (ev): -33.2565 -33.2565 -20.7614 -20.7614 -17.5300 -17.5300 -17.4992 -17.4992 -17.3737 -17.3737 -14.0047 -14.0047 -13.6631 -13.6631 -13.5491 -13.5491 -5.5778 -5.5778 -4.7570 -4.7570 -4.7161 -4.7161 0.4507 0.4507 0.7710 0.7710 0.8991 0.8991 1.0050 1.0050 1.0875 1.0875 1.1095 1.1095 1.9728 1.9728 1.9956 1.9956 2.0935 2.0935 11.8083 11.8083 11.8091 11.8091 11.8105 11.8105 12.1230 12.1230 k = 0.5000 0.5000 0.3194 ( 3520 PWs) bands (ev): -33.2562 -33.2562 -20.7611 -20.7611 -17.5301 -17.5301 -17.4989 -17.4989 -17.3908 -17.3908 -13.9854 -13.9854 -13.6531 -13.6531 -13.5490 -13.5490 -5.5821 -5.5821 -4.7603 -4.7603 -4.7246 -4.7246 0.4453 0.4453 0.7715 0.7715 0.9139 0.9139 0.9725 0.9725 1.0772 1.0772 1.0992 1.0992 1.9871 1.9871 2.0101 2.0101 2.0942 2.0942 11.8141 11.8141 11.8166 11.8166 11.8177 11.8177 12.1575 12.1575 k = 0.5000 0.5000 0.3333 ( 3520 PWs) bands (ev): -33.2560 -33.2560 -20.7607 -20.7607 -17.5303 -17.5303 -17.4987 -17.4987 -17.4068 -17.4068 -13.9681 -13.9681 -13.6425 -13.6425 -13.5489 -13.5489 -5.5863 -5.5863 -4.7634 -4.7634 -4.7327 -4.7327 0.4393 0.4393 0.7718 0.7718 0.9280 0.9280 0.9420 0.9420 1.0677 1.0677 1.0898 1.0898 2.0005 2.0005 2.0237 2.0237 2.0950 2.0950 11.8193 11.8193 11.8232 11.8232 11.8240 11.8240 12.1913 12.1913 k = 0.5000 0.5000 0.3472 ( 3520 PWs) bands (ev): -33.2558 -33.2558 -20.7604 -20.7604 -17.5305 -17.5305 -17.4984 -17.4984 -17.4218 -17.4218 -13.9528 -13.9528 -13.6313 -13.6313 -13.5488 -13.5488 -5.5903 -5.5903 -4.7663 -4.7663 -4.7403 -4.7403 0.4328 0.4328 0.7721 0.7721 0.9139 0.9139 0.9412 0.9412 1.0590 1.0590 1.0811 1.0811 2.0129 2.0129 2.0364 2.0364 2.0958 2.0958 11.8237 11.8237 11.8289 11.8289 11.8294 11.8294 12.2240 12.2240 k = 0.5000 0.5000 0.3611 ( 3528 PWs) bands (ev): -33.2556 -33.2556 -20.7602 -20.7602 -17.5309 -17.5309 -17.4982 -17.4982 -17.4356 -17.4356 -13.9395 -13.9395 -13.6200 -13.6200 -13.5487 -13.5487 -5.5940 -5.5940 -4.7691 -4.7691 -4.7474 -4.7474 0.4259 0.4259 0.7724 0.7724 0.8883 0.8883 0.9534 0.9534 1.0512 1.0512 1.0732 1.0732 2.0243 2.0243 2.0481 2.0481 2.0966 2.0966 11.8276 11.8276 11.8336 11.8336 11.8337 11.8337 12.2554 12.2554 k = 0.5000 0.5000 0.3750 ( 3524 PWs) bands (ev): -33.2554 -33.2554 -20.7599 -20.7599 -17.5315 -17.5315 -17.4980 -17.4980 -17.4481 -17.4481 -13.9280 -13.9280 -13.6087 -13.6087 -13.5485 -13.5485 -5.5975 -5.5975 -4.7717 -4.7717 -4.7540 -4.7540 0.4187 0.4187 0.7727 0.7727 0.8653 0.8653 0.9644 0.9644 1.0445 1.0445 1.0661 1.0661 2.0346 2.0346 2.0589 2.0589 2.0975 2.0975 11.8310 11.8310 11.8370 11.8370 11.8373 11.8373 12.2851 12.2851 k = 0.5000 0.5000 0.3889 ( 3524 PWs) bands (ev): -33.2553 -33.2553 -20.7597 -20.7597 -17.5322 -17.5322 -17.4978 -17.4978 -17.4592 -17.4592 -13.9182 -13.9182 -13.5977 -13.5977 -13.5484 -13.5484 -5.6007 -5.6007 -4.7741 -4.7741 -4.7600 -4.7600 0.4114 0.4114 0.7729 0.7729 0.8451 0.8451 0.9740 0.9740 1.0389 1.0389 1.0597 1.0597 2.0438 2.0438 2.0686 2.0686 2.0984 2.0984 11.8338 11.8338 11.8395 11.8395 11.8401 11.8401 12.3128 12.3128 k = 0.5000 0.5000 0.4028 ( 3516 PWs) bands (ev): -33.2551 -33.2551 -20.7594 -20.7594 -17.5331 -17.5331 -17.4976 -17.4976 -17.4688 -17.4688 -13.9100 -13.9100 -13.5872 -13.5872 -13.5484 -13.5484 -5.6036 -5.6036 -4.7762 -4.7762 -4.7653 -4.7653 0.4041 0.4041 0.7731 0.7731 0.8276 0.8276 0.9819 0.9819 1.0347 1.0347 1.0541 1.0541 2.0518 2.0518 2.0772 2.0772 2.0995 2.0995 11.8361 11.8361 11.8412 11.8412 11.8421 11.8421 12.3382 12.3382 k = 0.5000 0.5000 0.4167 ( 3524 PWs) bands (ev): -33.2550 -33.2550 -20.7593 -20.7593 -17.5342 -17.5342 -17.4975 -17.4975 -17.4769 -17.4769 -13.9032 -13.9032 -13.5776 -13.5776 -13.5483 -13.5483 -5.6061 -5.6061 -4.7781 -4.7781 -4.7701 -4.7701 0.3971 0.3971 0.7732 0.7732 0.8128 0.8128 0.9879 0.9879 1.0321 1.0321 1.0492 1.0492 2.0586 2.0586 2.0848 2.0848 2.1006 2.1006 11.8380 11.8380 11.8421 11.8421 11.8435 11.8435 12.3609 12.3609 k = 0.5000 0.5000 0.4306 ( 3512 PWs) bands (ev): -33.2549 -33.2549 -20.7591 -20.7591 -17.5355 -17.5355 -17.4974 -17.4974 -17.4835 -17.4835 -13.8977 -13.8977 -13.5690 -13.5690 -13.5482 -13.5482 -5.6083 -5.6083 -4.7797 -4.7797 -4.7741 -4.7741 0.3907 0.3907 0.7734 0.7734 0.8005 0.8005 0.9918 0.9918 1.0312 1.0312 1.0451 1.0451 2.0641 2.0641 2.0913 2.0913 2.1019 2.1019 11.8395 11.8395 11.8426 11.8426 11.8443 11.8443 12.3808 12.3808 k = 0.5000 0.5000 0.4444 ( 3520 PWs) bands (ev): -33.2548 -33.2548 -20.7590 -20.7590 -17.5368 -17.5368 -17.4973 -17.4973 -17.4887 -17.4887 -13.8933 -13.8933 -13.5617 -13.5617 -13.5482 -13.5482 -5.6102 -5.6102 -4.7810 -4.7810 -4.7774 -4.7774 0.3850 0.3850 0.7735 0.7735 0.7907 0.7907 0.9938 0.9938 1.0316 1.0316 1.0417 1.0417 2.0684 2.0684 2.0965 2.0965 2.1031 2.1031 11.8407 11.8407 11.8427 11.8427 11.8447 11.8447 12.3974 12.3974 k = 0.5000 0.5000 0.4583 ( 3528 PWs) bands (ev): -33.2547 -33.2547 -20.7589 -20.7589 -17.5381 -17.5381 -17.4972 -17.4972 -17.4925 -17.4925 -13.8901 -13.8901 -13.5559 -13.5559 -13.5482 -13.5482 -5.6116 -5.6116 -4.7821 -4.7821 -4.7800 -4.7800 0.3804 0.3804 0.7736 0.7736 0.7832 0.7832 0.9945 0.9945 1.0329 1.0329 1.0391 1.0391 2.0716 2.0716 2.1007 2.1007 2.1043 2.1043 11.8414 11.8414 11.8426 11.8426 11.8449 11.8449 12.4104 12.4104 k = 0.5000 0.5000 0.4722 ( 3544 PWs) bands (ev): -33.2547 -33.2547 -20.7588 -20.7588 -17.5392 -17.5392 -17.4971 -17.4971 -17.4951 -17.4951 -13.8879 -13.8879 -13.5516 -13.5516 -13.5482 -13.5482 -5.6126 -5.6126 -4.7828 -4.7828 -4.7819 -4.7819 0.3769 0.3769 0.7736 0.7736 0.7778 0.7778 0.9945 0.9945 1.0343 1.0343 1.0372 1.0372 2.0738 2.0738 2.1036 2.1036 2.1052 2.1052 11.8419 11.8419 11.8424 11.8424 11.8450 11.8450 12.4190 12.4190 k = 0.5000 0.5000 0.4861 ( 3544 PWs) bands (ev): -33.2547 -33.2547 -20.7587 -20.7587 -17.5399 -17.5399 -17.4971 -17.4971 -17.4966 -17.4966 -13.8865 -13.8865 -13.5490 -13.5490 -13.5482 -13.5482 -5.6133 -5.6133 -4.7833 -4.7833 -4.7831 -4.7831 0.3748 0.3748 0.7737 0.7737 0.7747 0.7747 0.9943 0.9943 1.0353 1.0353 1.0360 1.0360 2.0750 2.0750 2.1054 2.1054 2.1058 2.1058 11.8422 11.8422 11.8423 11.8423 11.8451 11.8451 12.4222 12.4222 k = 0.5000 0.5000 0.5000 ( 3544 PWs) bands (ev): -33.2546 -33.2546 -20.7587 -20.7587 -17.5401 -17.5401 -17.4971 -17.4971 -17.4971 -17.4971 -13.8861 -13.8861 -13.5482 -13.5482 -13.5482 -13.5482 -5.6135 -5.6135 -4.7834 -4.7834 -4.7834 -4.7834 0.3741 0.3741 0.7737 0.7737 0.7737 0.7737 0.9943 0.9943 1.0356 1.0356 1.0356 1.0356 2.0754 2.0754 2.1060 2.1060 2.1060 2.1060 11.8422 11.8422 11.8422 11.8422 11.8451 11.8451 12.4224 12.4224 Writing output data file RbCaF3.save init_run : 0.23s CPU 0.44s WALL ( 1 calls) electrons : 113.02s CPU 115.49s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.05s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 113.00s CPU 115.49s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.05s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 276 calls) cegterg : 105.25s CPU 106.69s WALL ( 336 calls) Called by sum_band: Called by *egterg: h_psi : 56.06s CPU 57.22s WALL ( 6002 calls) s_psi : 2.76s CPU 2.61s WALL ( 6002 calls) g_psi : 0.13s CPU 0.15s WALL ( 5390 calls) cdiaghg : 42.49s CPU 42.68s WALL ( 5666 calls) cegterg:over : 3.81s CPU 3.94s WALL ( 5390 calls) cegterg:upda : 3.19s CPU 3.34s WALL ( 5390 calls) cegterg:last : 1.57s CPU 1.65s WALL ( 922 calls) cdiaghg:chol : 2.37s CPU 2.32s WALL ( 5666 calls) cdiaghg:inve : 1.57s CPU 1.61s WALL ( 5666 calls) cdiaghg:para : 2.40s CPU 2.55s WALL ( 11332 calls) Called by h_psi: h_psi:vloc : 49.80s CPU 50.93s WALL ( 6002 calls) h_psi:vnl : 6.14s CPU 6.16s WALL ( 6002 calls) add_vuspsi : 3.06s CPU 3.05s WALL ( 6002 calls) General routines calbec : 3.07s CPU 3.10s WALL ( 6002 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 46.61s CPU 47.85s WALL ( 606176 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.15s WALL ( 552 calls) Parallel routines fft_scatter : 17.31s CPU 18.12s WALL ( 606199 calls) PWSCF : 2m 5.45s CPU 2m25.66s WALL This run was terminated on: 16:41:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=