Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:18:32 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: ./RbIO3.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 52 30 9 1706 746 121 Max 53 31 10 1709 767 124 Sum 1885 1093 325 61445 27201 4385 bravais-lattice index = 14 lattice parameter (alat) = 8.5416 a.u. unit-cell volume = 623.1776 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.541561 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 O 6.00 15.99940 O( 1.00) I 7.00 126.90450 I( 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= 272 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036765 k( 2) = ( 0.0000000 0.0142857 -0.0000000), wk = 0.0036765 k( 3) = ( 0.0000000 0.0285714 -0.0000000), wk = 0.0036765 k( 4) = ( 0.0000000 0.0428571 -0.0000000), wk = 0.0036765 k( 5) = ( 0.0000000 0.0571429 -0.0000000), wk = 0.0036765 k( 6) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0036765 k( 7) = ( 0.0000000 0.0857143 -0.0000000), wk = 0.0036765 k( 8) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0036765 k( 9) = ( 0.0000000 0.1142857 -0.0000000), wk = 0.0036765 k( 10) = ( 0.0000000 0.1285714 -0.0000000), wk = 0.0036765 k( 11) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0036765 k( 12) = ( 0.0000000 0.1571429 -0.0000000), wk = 0.0036765 k( 13) = ( 0.0000000 0.1714286 -0.0000000), wk = 0.0036765 k( 14) = ( 0.0000000 0.1857143 -0.0000000), wk = 0.0036765 k( 15) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0036765 k( 16) = ( 0.0000000 0.2142857 -0.0000000), wk = 0.0036765 k( 17) = ( 0.0000000 0.2285714 -0.0000000), wk = 0.0036765 k( 18) = ( 0.0000000 0.2428571 -0.0000000), wk = 0.0036765 k( 19) = ( 0.0000000 0.2571429 -0.0000000), wk = 0.0036765 k( 20) = ( 0.0000000 0.2714286 -0.0000000), wk = 0.0036765 k( 21) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0036765 k( 22) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0036765 k( 23) = ( 0.0000000 0.3142857 -0.0000000), wk = 0.0036765 k( 24) = ( 0.0000000 0.3285714 -0.0000000), wk = 0.0036765 k( 25) = ( 0.0000000 0.3428571 -0.0000000), wk = 0.0036765 k( 26) = ( 0.0000000 0.3571429 -0.0000000), wk = 0.0036765 k( 27) = ( 0.0000000 0.3714286 -0.0000000), wk = 0.0036765 k( 28) = ( 0.0000000 0.3857143 -0.0000000), wk = 0.0036765 k( 29) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0036765 k( 30) = ( 0.0000000 0.4142857 -0.0000000), wk = 0.0036765 k( 31) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0036765 k( 32) = ( 0.0000000 0.4428571 -0.0000000), wk = 0.0036765 k( 33) = ( 0.0000000 0.4571429 -0.0000000), wk = 0.0036765 k( 34) = ( 0.0000000 0.4714286 -0.0000000), wk = 0.0036765 k( 35) = ( 0.0000000 0.4857143 -0.0000000), wk = 0.0036765 k( 36) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0036765 k( 37) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0036765 k( 38) = ( 0.0142857 0.5000000 -0.0000000), wk = 0.0036765 k( 39) = ( 0.0285714 0.5000000 -0.0000000), wk = 0.0036765 k( 40) = ( 0.0428571 0.5000000 -0.0000000), wk = 0.0036765 k( 41) = ( 0.0571429 0.5000000 -0.0000000), wk = 0.0036765 k( 42) = ( 0.0714286 0.5000000 -0.0000000), wk = 0.0036765 k( 43) = ( 0.0857143 0.5000000 -0.0000000), wk = 0.0036765 k( 44) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0036765 k( 45) = ( 0.1142857 0.5000000 -0.0000000), wk = 0.0036765 k( 46) = ( 0.1285714 0.5000000 -0.0000000), wk = 0.0036765 k( 47) = ( 0.1428571 0.5000000 -0.0000000), wk = 0.0036765 k( 48) = ( 0.1571429 0.5000000 -0.0000000), wk = 0.0036765 k( 49) = ( 0.1714286 0.5000000 -0.0000000), wk = 0.0036765 k( 50) = ( 0.1857143 0.5000000 -0.0000000), wk = 0.0036765 k( 51) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0036765 k( 52) = ( 0.2142857 0.5000000 -0.0000000), wk = 0.0036765 k( 53) = ( 0.2285714 0.5000000 -0.0000000), wk = 0.0036765 k( 54) = ( 0.2428571 0.5000000 -0.0000000), wk = 0.0036765 k( 55) = ( 0.2571429 0.5000000 -0.0000000), wk = 0.0036765 k( 56) = ( 0.2714286 0.5000000 -0.0000000), wk = 0.0036765 k( 57) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0036765 k( 58) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0036765 k( 59) = ( 0.3142857 0.5000000 -0.0000000), wk = 0.0036765 k( 60) = ( 0.3285714 0.5000000 -0.0000000), wk = 0.0036765 k( 61) = ( 0.3428571 0.5000000 -0.0000000), wk = 0.0036765 k( 62) = ( 0.3571429 0.5000000 -0.0000000), wk = 0.0036765 k( 63) = ( 0.3714286 0.5000000 -0.0000000), wk = 0.0036765 k( 64) = ( 0.3857143 0.5000000 -0.0000000), wk = 0.0036765 k( 65) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0036765 k( 66) = ( 0.4142857 0.5000000 -0.0000000), wk = 0.0036765 k( 67) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0036765 k( 68) = ( 0.4428571 0.5000000 -0.0000000), wk = 0.0036765 k( 69) = ( 0.4571429 0.5000000 -0.0000000), wk = 0.0036765 k( 70) = ( 0.4714286 0.5000000 -0.0000000), wk = 0.0036765 k( 71) = ( 0.4857143 0.5000000 -0.0000000), wk = 0.0036765 k( 72) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0036765 k( 73) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0036765 k( 74) = ( 0.4900000 0.4900000 -0.0000000), wk = 0.0036765 k( 75) = ( 0.4800000 0.4800000 -0.0000000), wk = 0.0036765 k( 76) = ( 0.4700000 0.4700000 -0.0000000), wk = 0.0036765 k( 77) = ( 0.4600000 0.4600000 -0.0000000), wk = 0.0036765 k( 78) = ( 0.4500000 0.4500000 -0.0000000), wk = 0.0036765 k( 79) = ( 0.4400000 0.4400000 -0.0000000), wk = 0.0036765 k( 80) = ( 0.4300000 0.4300000 -0.0000000), wk = 0.0036765 k( 81) = ( 0.4200000 0.4200000 -0.0000000), wk = 0.0036765 k( 82) = ( 0.4100000 0.4100000 -0.0000000), wk = 0.0036765 k( 83) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0036765 k( 84) = ( 0.3900000 0.3900000 -0.0000000), wk = 0.0036765 k( 85) = ( 0.3800000 0.3800000 -0.0000000), wk = 0.0036765 k( 86) = ( 0.3700000 0.3700000 -0.0000000), wk = 0.0036765 k( 87) = ( 0.3600000 0.3600000 -0.0000000), wk = 0.0036765 k( 88) = ( 0.3500000 0.3500000 -0.0000000), wk = 0.0036765 k( 89) = ( 0.3400000 0.3400000 -0.0000000), wk = 0.0036765 k( 90) = ( 0.3300000 0.3300000 -0.0000000), wk = 0.0036765 k( 91) = ( 0.3200000 0.3200000 -0.0000000), wk = 0.0036765 k( 92) = ( 0.3100000 0.3100000 -0.0000000), wk = 0.0036765 k( 93) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0036765 k( 94) = ( 0.2900000 0.2900000 -0.0000000), wk = 0.0036765 k( 95) = ( 0.2800000 0.2800000 -0.0000000), wk = 0.0036765 k( 96) = ( 0.2700000 0.2700000 -0.0000000), wk = 0.0036765 k( 97) = ( 0.2600000 0.2600000 -0.0000000), wk = 0.0036765 k( 98) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0036765 k( 99) = ( 0.2400000 0.2400000 -0.0000000), wk = 0.0036765 k( 100) = ( 0.2300000 0.2300000 -0.0000000), wk = 0.0036765 k( 101) = ( 0.2200000 0.2200000 -0.0000000), wk = 0.0036765 k( 102) = ( 0.2100000 0.2100000 -0.0000000), wk = 0.0036765 k( 103) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0036765 k( 104) = ( 0.1900000 0.1900000 -0.0000000), wk = 0.0036765 k( 105) = ( 0.1800000 0.1800000 -0.0000000), wk = 0.0036765 k( 106) = ( 0.1700000 0.1700000 -0.0000000), wk = 0.0036765 k( 107) = ( 0.1600000 0.1600000 -0.0000000), wk = 0.0036765 k( 108) = ( 0.1500000 0.1500000 -0.0000000), wk = 0.0036765 k( 109) = ( 0.1400000 0.1400000 -0.0000000), wk = 0.0036765 k( 110) = ( 0.1300000 0.1300000 -0.0000000), wk = 0.0036765 k( 111) = ( 0.1200000 0.1200000 -0.0000000), wk = 0.0036765 k( 112) = ( 0.1100000 0.1100000 -0.0000000), wk = 0.0036765 k( 113) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0036765 k( 114) = ( 0.0900000 0.0900000 -0.0000000), wk = 0.0036765 k( 115) = ( 0.0800000 0.0800000 -0.0000000), wk = 0.0036765 k( 116) = ( 0.0700000 0.0700000 -0.0000000), wk = 0.0036765 k( 117) = ( 0.0600000 0.0600000 -0.0000000), wk = 0.0036765 k( 118) = ( 0.0500000 0.0500000 -0.0000000), wk = 0.0036765 k( 119) = ( 0.0400000 0.0400000 -0.0000000), wk = 0.0036765 k( 120) = ( 0.0300000 0.0300000 -0.0000000), wk = 0.0036765 k( 121) = ( 0.0200000 0.0200000 -0.0000000), wk = 0.0036765 k( 122) = ( 0.0100000 0.0100000 -0.0000000), wk = 0.0036765 k( 123) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036765 k( 124) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036765 k( 125) = ( 0.0081967 0.0081967 0.0081967), wk = 0.0036765 k( 126) = ( 0.0163934 0.0163934 0.0163934), wk = 0.0036765 k( 127) = ( 0.0245902 0.0245902 0.0245902), wk = 0.0036765 k( 128) = ( 0.0327869 0.0327869 0.0327869), wk = 0.0036765 k( 129) = ( 0.0409836 0.0409836 0.0409836), wk = 0.0036765 k( 130) = ( 0.0491803 0.0491803 0.0491803), wk = 0.0036765 k( 131) = ( 0.0573770 0.0573770 0.0573770), wk = 0.0036765 k( 132) = ( 0.0655738 0.0655738 0.0655738), wk = 0.0036765 k( 133) = ( 0.0737705 0.0737705 0.0737705), wk = 0.0036765 k( 134) = ( 0.0819672 0.0819672 0.0819672), wk = 0.0036765 k( 135) = ( 0.0901639 0.0901639 0.0901639), wk = 0.0036765 k( 136) = ( 0.0983607 0.0983607 0.0983607), wk = 0.0036765 k( 137) = ( 0.1065574 0.1065574 0.1065574), wk = 0.0036765 k( 138) = ( 0.1147541 0.1147541 0.1147541), wk = 0.0036765 k( 139) = ( 0.1229508 0.1229508 0.1229508), wk = 0.0036765 k( 140) = ( 0.1311475 0.1311475 0.1311475), wk = 0.0036765 k( 141) = ( 0.1393443 0.1393443 0.1393443), wk = 0.0036765 k( 142) = ( 0.1475410 0.1475410 0.1475410), wk = 0.0036765 k( 143) = ( 0.1557377 0.1557377 0.1557377), wk = 0.0036765 k( 144) = ( 0.1639344 0.1639344 0.1639344), wk = 0.0036765 k( 145) = ( 0.1721312 0.1721311 0.1721311), wk = 0.0036765 k( 146) = ( 0.1803279 0.1803279 0.1803279), wk = 0.0036765 k( 147) = ( 0.1885246 0.1885246 0.1885246), wk = 0.0036765 k( 148) = ( 0.1967213 0.1967213 0.1967213), wk = 0.0036765 k( 149) = ( 0.2049180 0.2049180 0.2049180), wk = 0.0036765 k( 150) = ( 0.2131147 0.2131147 0.2131147), wk = 0.0036765 k( 151) = ( 0.2213115 0.2213115 0.2213115), wk = 0.0036765 k( 152) = ( 0.2295082 0.2295082 0.2295082), wk = 0.0036765 k( 153) = ( 0.2377049 0.2377049 0.2377049), wk = 0.0036765 k( 154) = ( 0.2459016 0.2459016 0.2459016), wk = 0.0036765 k( 155) = ( 0.2540984 0.2540984 0.2540984), wk = 0.0036765 k( 156) = ( 0.2622951 0.2622951 0.2622951), wk = 0.0036765 k( 157) = ( 0.2704918 0.2704918 0.2704918), wk = 0.0036765 k( 158) = ( 0.2786885 0.2786885 0.2786885), wk = 0.0036765 k( 159) = ( 0.2868852 0.2868852 0.2868852), wk = 0.0036765 k( 160) = ( 0.2950820 0.2950820 0.2950820), wk = 0.0036765 k( 161) = ( 0.3032787 0.3032787 0.3032787), wk = 0.0036765 k( 162) = ( 0.3114754 0.3114754 0.3114754), wk = 0.0036765 k( 163) = ( 0.3196721 0.3196721 0.3196721), wk = 0.0036765 k( 164) = ( 0.3278688 0.3278688 0.3278688), wk = 0.0036765 k( 165) = ( 0.3360656 0.3360656 0.3360656), wk = 0.0036765 k( 166) = ( 0.3442623 0.3442623 0.3442623), wk = 0.0036765 k( 167) = ( 0.3524590 0.3524590 0.3524590), wk = 0.0036765 k( 168) = ( 0.3606557 0.3606557 0.3606557), wk = 0.0036765 k( 169) = ( 0.3688525 0.3688525 0.3688525), wk = 0.0036765 k( 170) = ( 0.3770492 0.3770492 0.3770492), wk = 0.0036765 k( 171) = ( 0.3852459 0.3852459 0.3852459), wk = 0.0036765 k( 172) = ( 0.3934426 0.3934426 0.3934426), wk = 0.0036765 k( 173) = ( 0.4016393 0.4016393 0.4016393), wk = 0.0036765 k( 174) = ( 0.4098361 0.4098361 0.4098361), wk = 0.0036765 k( 175) = ( 0.4180328 0.4180328 0.4180328), wk = 0.0036765 k( 176) = ( 0.4262295 0.4262295 0.4262295), wk = 0.0036765 k( 177) = ( 0.4344262 0.4344262 0.4344262), wk = 0.0036765 k( 178) = ( 0.4426230 0.4426229 0.4426229), wk = 0.0036765 k( 179) = ( 0.4508197 0.4508197 0.4508197), wk = 0.0036765 k( 180) = ( 0.4590164 0.4590164 0.4590164), wk = 0.0036765 k( 181) = ( 0.4672131 0.4672131 0.4672131), wk = 0.0036765 k( 182) = ( 0.4754098 0.4754098 0.4754098), wk = 0.0036765 k( 183) = ( 0.4836066 0.4836066 0.4836066), wk = 0.0036765 k( 184) = ( 0.4918033 0.4918033 0.4918033), wk = 0.0036765 k( 185) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036765 k( 186) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036765 k( 187) = ( 0.4900000 0.5000000 0.4900000), wk = 0.0036765 k( 188) = ( 0.4800000 0.5000000 0.4800000), wk = 0.0036765 k( 189) = ( 0.4700000 0.5000000 0.4700000), wk = 0.0036765 k( 190) = ( 0.4600000 0.5000000 0.4600000), wk = 0.0036765 k( 191) = ( 0.4500000 0.5000000 0.4500000), wk = 0.0036765 k( 192) = ( 0.4400000 0.5000000 0.4400000), wk = 0.0036765 k( 193) = ( 0.4300000 0.5000000 0.4300000), wk = 0.0036765 k( 194) = ( 0.4200000 0.5000000 0.4200000), wk = 0.0036765 k( 195) = ( 0.4100000 0.5000000 0.4100000), wk = 0.0036765 k( 196) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0036765 k( 197) = ( 0.3900000 0.5000000 0.3900000), wk = 0.0036765 k( 198) = ( 0.3800000 0.5000000 0.3800000), wk = 0.0036765 k( 199) = ( 0.3700000 0.5000000 0.3700000), wk = 0.0036765 k( 200) = ( 0.3600000 0.5000000 0.3600000), wk = 0.0036765 k( 201) = ( 0.3500000 0.5000000 0.3500000), wk = 0.0036765 k( 202) = ( 0.3400000 0.5000000 0.3400000), wk = 0.0036765 k( 203) = ( 0.3300000 0.5000000 0.3300000), wk = 0.0036765 k( 204) = ( 0.3200000 0.5000000 0.3200000), wk = 0.0036765 k( 205) = ( 0.3100000 0.5000000 0.3100000), wk = 0.0036765 k( 206) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0036765 k( 207) = ( 0.2900000 0.5000000 0.2900000), wk = 0.0036765 k( 208) = ( 0.2800000 0.5000000 0.2800000), wk = 0.0036765 k( 209) = ( 0.2700000 0.5000000 0.2700000), wk = 0.0036765 k( 210) = ( 0.2600000 0.5000000 0.2600000), wk = 0.0036765 k( 211) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0036765 k( 212) = ( 0.2400000 0.5000000 0.2400000), wk = 0.0036765 k( 213) = ( 0.2300000 0.5000000 0.2300000), wk = 0.0036765 k( 214) = ( 0.2200000 0.5000000 0.2200000), wk = 0.0036765 k( 215) = ( 0.2100000 0.5000000 0.2100000), wk = 0.0036765 k( 216) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0036765 k( 217) = ( 0.1900000 0.5000000 0.1900000), wk = 0.0036765 k( 218) = ( 0.1800000 0.5000000 0.1800000), wk = 0.0036765 k( 219) = ( 0.1700000 0.5000000 0.1700000), wk = 0.0036765 k( 220) = ( 0.1600000 0.5000000 0.1600000), wk = 0.0036765 k( 221) = ( 0.1500000 0.5000000 0.1500000), wk = 0.0036765 k( 222) = ( 0.1400000 0.5000000 0.1400000), wk = 0.0036765 k( 223) = ( 0.1300000 0.5000000 0.1300000), wk = 0.0036765 k( 224) = ( 0.1200000 0.5000000 0.1200000), wk = 0.0036765 k( 225) = ( 0.1100000 0.5000000 0.1100000), wk = 0.0036765 k( 226) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0036765 k( 227) = ( 0.0900000 0.5000000 0.0900000), wk = 0.0036765 k( 228) = ( 0.0800000 0.5000000 0.0800000), wk = 0.0036765 k( 229) = ( 0.0700000 0.5000000 0.0700000), wk = 0.0036765 k( 230) = ( 0.0600000 0.5000000 0.0600000), wk = 0.0036765 k( 231) = ( 0.0500000 0.5000000 0.0500000), wk = 0.0036765 k( 232) = ( 0.0400000 0.5000000 0.0400000), wk = 0.0036765 k( 233) = ( 0.0300000 0.5000000 0.0300000), wk = 0.0036765 k( 234) = ( 0.0200000 0.5000000 0.0200000), wk = 0.0036765 k( 235) = ( 0.0100000 0.5000000 0.0100000), wk = 0.0036765 k( 236) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0036765 k( 237) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0036765 k( 238) = ( 0.5000000 0.5000000 0.0142857), wk = 0.0036765 k( 239) = ( 0.5000000 0.5000000 0.0285714), wk = 0.0036765 k( 240) = ( 0.5000000 0.5000000 0.0428571), wk = 0.0036765 k( 241) = ( 0.5000000 0.5000000 0.0571429), wk = 0.0036765 k( 242) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0036765 k( 243) = ( 0.5000000 0.5000000 0.0857143), wk = 0.0036765 k( 244) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0036765 k( 245) = ( 0.5000000 0.5000000 0.1142857), wk = 0.0036765 k( 246) = ( 0.5000000 0.5000000 0.1285714), wk = 0.0036765 k( 247) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0036765 k( 248) = ( 0.5000000 0.5000000 0.1571429), wk = 0.0036765 k( 249) = ( 0.5000000 0.5000000 0.1714286), wk = 0.0036765 k( 250) = ( 0.5000000 0.5000000 0.1857143), wk = 0.0036765 k( 251) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0036765 k( 252) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0036765 k( 253) = ( 0.5000000 0.5000000 0.2285714), wk = 0.0036765 k( 254) = ( 0.5000000 0.5000000 0.2428571), wk = 0.0036765 k( 255) = ( 0.5000000 0.5000000 0.2571429), wk = 0.0036765 k( 256) = ( 0.5000000 0.5000000 0.2714286), wk = 0.0036765 k( 257) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0036765 k( 258) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0036765 k( 259) = ( 0.5000000 0.5000000 0.3142857), wk = 0.0036765 k( 260) = ( 0.5000000 0.5000000 0.3285714), wk = 0.0036765 k( 261) = ( 0.5000000 0.5000000 0.3428571), wk = 0.0036765 k( 262) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0036765 k( 263) = ( 0.5000000 0.5000000 0.3714286), wk = 0.0036765 k( 264) = ( 0.5000000 0.5000000 0.3857143), wk = 0.0036765 k( 265) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0036765 k( 266) = ( 0.5000000 0.5000000 0.4142857), wk = 0.0036765 k( 267) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0036765 k( 268) = ( 0.5000000 0.5000000 0.4428571), wk = 0.0036765 k( 269) = ( 0.5000000 0.5000000 0.4571429), wk = 0.0036765 k( 270) = ( 0.5000000 0.5000000 0.4714286), wk = 0.0036765 k( 271) = ( 0.5000000 0.5000000 0.4857143), wk = 0.0036765 k( 272) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036765 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036765 k( 2) = ( 0.0000000 0.0142857 0.0000000), wk = 0.0036765 k( 3) = ( 0.0000000 0.0285714 0.0000000), wk = 0.0036765 k( 4) = ( 0.0000000 0.0428571 0.0000000), wk = 0.0036765 k( 5) = ( 0.0000000 0.0571429 0.0000000), wk = 0.0036765 k( 6) = ( 0.0000000 0.0714286 0.0000000), wk = 0.0036765 k( 7) = ( 0.0000000 0.0857143 0.0000000), wk = 0.0036765 k( 8) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0036765 k( 9) = ( 0.0000000 0.1142857 0.0000000), wk = 0.0036765 k( 10) = ( 0.0000000 0.1285714 0.0000000), wk = 0.0036765 k( 11) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0036765 k( 12) = ( 0.0000000 0.1571429 0.0000000), wk = 0.0036765 k( 13) = ( 0.0000000 0.1714286 0.0000000), wk = 0.0036765 k( 14) = ( 0.0000000 0.1857143 0.0000000), wk = 0.0036765 k( 15) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0036765 k( 16) = ( 0.0000000 0.2142857 0.0000000), wk = 0.0036765 k( 17) = ( 0.0000000 0.2285714 0.0000000), wk = 0.0036765 k( 18) = ( 0.0000000 0.2428571 0.0000000), wk = 0.0036765 k( 19) = ( 0.0000000 0.2571429 0.0000000), wk = 0.0036765 k( 20) = ( 0.0000000 0.2714286 0.0000000), wk = 0.0036765 k( 21) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0036765 k( 22) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0036765 k( 23) = ( 0.0000000 0.3142857 0.0000000), wk = 0.0036765 k( 24) = ( 0.0000000 0.3285714 0.0000000), wk = 0.0036765 k( 25) = ( 0.0000000 0.3428571 0.0000000), wk = 0.0036765 k( 26) = ( 0.0000000 0.3571429 0.0000000), wk = 0.0036765 k( 27) = ( 0.0000000 0.3714286 0.0000000), wk = 0.0036765 k( 28) = ( 0.0000000 0.3857143 0.0000000), wk = 0.0036765 k( 29) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0036765 k( 30) = ( 0.0000000 0.4142857 0.0000000), wk = 0.0036765 k( 31) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0036765 k( 32) = ( 0.0000000 0.4428571 0.0000000), wk = 0.0036765 k( 33) = ( 0.0000000 0.4571429 0.0000000), wk = 0.0036765 k( 34) = ( 0.0000000 0.4714286 0.0000000), wk = 0.0036765 k( 35) = ( 0.0000000 0.4857143 0.0000000), wk = 0.0036765 k( 36) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0036765 k( 37) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0036765 k( 38) = ( 0.0142857 0.5000000 0.0000000), wk = 0.0036765 k( 39) = ( 0.0285714 0.5000000 0.0000000), wk = 0.0036765 k( 40) = ( 0.0428571 0.5000000 0.0000000), wk = 0.0036765 k( 41) = ( 0.0571429 0.5000000 0.0000000), wk = 0.0036765 k( 42) = ( 0.0714286 0.5000000 0.0000000), wk = 0.0036765 k( 43) = ( 0.0857143 0.5000000 0.0000000), wk = 0.0036765 k( 44) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0036765 k( 45) = ( 0.1142857 0.5000000 0.0000000), wk = 0.0036765 k( 46) = ( 0.1285714 0.5000000 0.0000000), wk = 0.0036765 k( 47) = ( 0.1428571 0.5000000 0.0000000), wk = 0.0036765 k( 48) = ( 0.1571429 0.5000000 0.0000000), wk = 0.0036765 k( 49) = ( 0.1714286 0.5000000 0.0000000), wk = 0.0036765 k( 50) = ( 0.1857143 0.5000000 0.0000000), wk = 0.0036765 k( 51) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0036765 k( 52) = ( 0.2142857 0.5000000 0.0000000), wk = 0.0036765 k( 53) = ( 0.2285714 0.5000000 0.0000000), wk = 0.0036765 k( 54) = ( 0.2428571 0.5000000 0.0000000), wk = 0.0036765 k( 55) = ( 0.2571429 0.5000000 0.0000000), wk = 0.0036765 k( 56) = ( 0.2714286 0.5000000 0.0000000), wk = 0.0036765 k( 57) = ( 0.2857143 0.5000000 0.0000000), wk = 0.0036765 k( 58) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0036765 k( 59) = ( 0.3142857 0.5000000 -0.0000000), wk = 0.0036765 k( 60) = ( 0.3285714 0.5000000 0.0000000), wk = 0.0036765 k( 61) = ( 0.3428571 0.5000000 0.0000000), wk = 0.0036765 k( 62) = ( 0.3571429 0.5000000 0.0000000), wk = 0.0036765 k( 63) = ( 0.3714286 0.5000000 0.0000000), wk = 0.0036765 k( 64) = ( 0.3857143 0.5000000 0.0000000), wk = 0.0036765 k( 65) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0036765 k( 66) = ( 0.4142857 0.5000000 0.0000000), wk = 0.0036765 k( 67) = ( 0.4285714 0.5000000 0.0000000), wk = 0.0036765 k( 68) = ( 0.4428571 0.5000000 0.0000000), wk = 0.0036765 k( 69) = ( 0.4571429 0.5000000 0.0000000), wk = 0.0036765 k( 70) = ( 0.4714286 0.5000000 0.0000000), wk = 0.0036765 k( 71) = ( 0.4857143 0.5000000 0.0000000), wk = 0.0036765 k( 72) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0036765 k( 73) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0036765 k( 74) = ( 0.4900000 0.4900000 0.0000000), wk = 0.0036765 k( 75) = ( 0.4800000 0.4800000 0.0000000), wk = 0.0036765 k( 76) = ( 0.4700000 0.4700000 0.0000000), wk = 0.0036765 k( 77) = ( 0.4600000 0.4600000 0.0000000), wk = 0.0036765 k( 78) = ( 0.4500000 0.4500000 0.0000000), wk = 0.0036765 k( 79) = ( 0.4400000 0.4400000 0.0000000), wk = 0.0036765 k( 80) = ( 0.4300000 0.4300000 0.0000000), wk = 0.0036765 k( 81) = ( 0.4200000 0.4200000 0.0000000), wk = 0.0036765 k( 82) = ( 0.4100000 0.4100000 0.0000000), wk = 0.0036765 k( 83) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0036765 k( 84) = ( 0.3900000 0.3900000 0.0000000), wk = 0.0036765 k( 85) = ( 0.3800000 0.3800000 0.0000000), wk = 0.0036765 k( 86) = ( 0.3700000 0.3700000 0.0000000), wk = 0.0036765 k( 87) = ( 0.3600000 0.3600000 0.0000000), wk = 0.0036765 k( 88) = ( 0.3500000 0.3500000 0.0000000), wk = 0.0036765 k( 89) = ( 0.3400000 0.3400000 0.0000000), wk = 0.0036765 k( 90) = ( 0.3300000 0.3300000 0.0000000), wk = 0.0036765 k( 91) = ( 0.3200000 0.3200000 0.0000000), wk = 0.0036765 k( 92) = ( 0.3100000 0.3100000 0.0000000), wk = 0.0036765 k( 93) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0036765 k( 94) = ( 0.2900000 0.2900000 0.0000000), wk = 0.0036765 k( 95) = ( 0.2800000 0.2800000 0.0000000), wk = 0.0036765 k( 96) = ( 0.2700000 0.2700000 0.0000000), wk = 0.0036765 k( 97) = ( 0.2600000 0.2600000 0.0000000), wk = 0.0036765 k( 98) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0036765 k( 99) = ( 0.2400000 0.2400000 0.0000000), wk = 0.0036765 k( 100) = ( 0.2300000 0.2300000 0.0000000), wk = 0.0036765 k( 101) = ( 0.2200000 0.2200000 0.0000000), wk = 0.0036765 k( 102) = ( 0.2100000 0.2100000 0.0000000), wk = 0.0036765 k( 103) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0036765 k( 104) = ( 0.1900000 0.1900000 0.0000000), wk = 0.0036765 k( 105) = ( 0.1800000 0.1800000 0.0000000), wk = 0.0036765 k( 106) = ( 0.1700000 0.1700000 0.0000000), wk = 0.0036765 k( 107) = ( 0.1600000 0.1600000 0.0000000), wk = 0.0036765 k( 108) = ( 0.1500000 0.1500000 0.0000000), wk = 0.0036765 k( 109) = ( 0.1400000 0.1400000 0.0000000), wk = 0.0036765 k( 110) = ( 0.1300000 0.1300000 0.0000000), wk = 0.0036765 k( 111) = ( 0.1200000 0.1200000 0.0000000), wk = 0.0036765 k( 112) = ( 0.1100000 0.1100000 0.0000000), wk = 0.0036765 k( 113) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0036765 k( 114) = ( 0.0900000 0.0900000 0.0000000), wk = 0.0036765 k( 115) = ( 0.0800000 0.0800000 0.0000000), wk = 0.0036765 k( 116) = ( 0.0700000 0.0700000 0.0000000), wk = 0.0036765 k( 117) = ( 0.0600000 0.0600000 0.0000000), wk = 0.0036765 k( 118) = ( 0.0500000 0.0500000 0.0000000), wk = 0.0036765 k( 119) = ( 0.0400000 0.0400000 0.0000000), wk = 0.0036765 k( 120) = ( 0.0300000 0.0300000 0.0000000), wk = 0.0036765 k( 121) = ( 0.0200000 0.0200000 0.0000000), wk = 0.0036765 k( 122) = ( 0.0100000 0.0100000 0.0000000), wk = 0.0036765 k( 123) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036765 k( 124) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036765 k( 125) = ( 0.0081967 0.0081967 0.0081967), wk = 0.0036765 k( 126) = ( 0.0163934 0.0163934 0.0163934), wk = 0.0036765 k( 127) = ( 0.0245902 0.0245902 0.0245902), wk = 0.0036765 k( 128) = ( 0.0327869 0.0327869 0.0327869), wk = 0.0036765 k( 129) = ( 0.0409836 0.0409836 0.0409836), wk = 0.0036765 k( 130) = ( 0.0491803 0.0491803 0.0491803), wk = 0.0036765 k( 131) = ( 0.0573770 0.0573770 0.0573770), wk = 0.0036765 k( 132) = ( 0.0655738 0.0655738 0.0655738), wk = 0.0036765 k( 133) = ( 0.0737705 0.0737705 0.0737705), wk = 0.0036765 k( 134) = ( 0.0819672 0.0819672 0.0819672), wk = 0.0036765 k( 135) = ( 0.0901639 0.0901639 0.0901639), wk = 0.0036765 k( 136) = ( 0.0983607 0.0983607 0.0983607), wk = 0.0036765 k( 137) = ( 0.1065574 0.1065574 0.1065574), wk = 0.0036765 k( 138) = ( 0.1147541 0.1147541 0.1147541), wk = 0.0036765 k( 139) = ( 0.1229508 0.1229508 0.1229508), wk = 0.0036765 k( 140) = ( 0.1311475 0.1311475 0.1311475), wk = 0.0036765 k( 141) = ( 0.1393443 0.1393443 0.1393443), wk = 0.0036765 k( 142) = ( 0.1475410 0.1475410 0.1475410), wk = 0.0036765 k( 143) = ( 0.1557377 0.1557377 0.1557377), wk = 0.0036765 k( 144) = ( 0.1639344 0.1639344 0.1639344), wk = 0.0036765 k( 145) = ( 0.1721312 0.1721312 0.1721312), wk = 0.0036765 k( 146) = ( 0.1803279 0.1803279 0.1803279), wk = 0.0036765 k( 147) = ( 0.1885246 0.1885246 0.1885246), wk = 0.0036765 k( 148) = ( 0.1967213 0.1967213 0.1967213), wk = 0.0036765 k( 149) = ( 0.2049180 0.2049180 0.2049180), wk = 0.0036765 k( 150) = ( 0.2131147 0.2131147 0.2131147), wk = 0.0036765 k( 151) = ( 0.2213115 0.2213115 0.2213115), wk = 0.0036765 k( 152) = ( 0.2295082 0.2295082 0.2295082), wk = 0.0036765 k( 153) = ( 0.2377049 0.2377049 0.2377049), wk = 0.0036765 k( 154) = ( 0.2459016 0.2459016 0.2459016), wk = 0.0036765 k( 155) = ( 0.2540984 0.2540984 0.2540984), wk = 0.0036765 k( 156) = ( 0.2622951 0.2622951 0.2622951), wk = 0.0036765 k( 157) = ( 0.2704918 0.2704918 0.2704918), wk = 0.0036765 k( 158) = ( 0.2786885 0.2786885 0.2786885), wk = 0.0036765 k( 159) = ( 0.2868852 0.2868852 0.2868852), wk = 0.0036765 k( 160) = ( 0.2950820 0.2950820 0.2950820), wk = 0.0036765 k( 161) = ( 0.3032787 0.3032787 0.3032787), wk = 0.0036765 k( 162) = ( 0.3114754 0.3114754 0.3114754), wk = 0.0036765 k( 163) = ( 0.3196721 0.3196721 0.3196721), wk = 0.0036765 k( 164) = ( 0.3278688 0.3278688 0.3278688), wk = 0.0036765 k( 165) = ( 0.3360656 0.3360656 0.3360656), wk = 0.0036765 k( 166) = ( 0.3442623 0.3442623 0.3442623), wk = 0.0036765 k( 167) = ( 0.3524590 0.3524590 0.3524590), wk = 0.0036765 k( 168) = ( 0.3606557 0.3606557 0.3606557), wk = 0.0036765 k( 169) = ( 0.3688525 0.3688525 0.3688525), wk = 0.0036765 k( 170) = ( 0.3770492 0.3770492 0.3770492), wk = 0.0036765 k( 171) = ( 0.3852459 0.3852459 0.3852459), wk = 0.0036765 k( 172) = ( 0.3934426 0.3934426 0.3934426), wk = 0.0036765 k( 173) = ( 0.4016393 0.4016393 0.4016393), wk = 0.0036765 k( 174) = ( 0.4098361 0.4098361 0.4098361), wk = 0.0036765 k( 175) = ( 0.4180328 0.4180328 0.4180328), wk = 0.0036765 k( 176) = ( 0.4262295 0.4262295 0.4262295), wk = 0.0036765 k( 177) = ( 0.4344262 0.4344262 0.4344262), wk = 0.0036765 k( 178) = ( 0.4426230 0.4426230 0.4426230), wk = 0.0036765 k( 179) = ( 0.4508197 0.4508197 0.4508197), wk = 0.0036765 k( 180) = ( 0.4590164 0.4590164 0.4590164), wk = 0.0036765 k( 181) = ( 0.4672131 0.4672131 0.4672131), wk = 0.0036765 k( 182) = ( 0.4754098 0.4754098 0.4754098), wk = 0.0036765 k( 183) = ( 0.4836066 0.4836066 0.4836066), wk = 0.0036765 k( 184) = ( 0.4918033 0.4918033 0.4918033), wk = 0.0036765 k( 185) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036765 k( 186) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036765 k( 187) = ( 0.4900000 0.5000000 0.4900000), wk = 0.0036765 k( 188) = ( 0.4800000 0.5000000 0.4800000), wk = 0.0036765 k( 189) = ( 0.4700000 0.5000000 0.4700000), wk = 0.0036765 k( 190) = ( 0.4600000 0.5000000 0.4600000), wk = 0.0036765 k( 191) = ( 0.4500000 0.5000000 0.4500000), wk = 0.0036765 k( 192) = ( 0.4400000 0.5000000 0.4400000), wk = 0.0036765 k( 193) = ( 0.4300000 0.5000000 0.4300000), wk = 0.0036765 k( 194) = ( 0.4200000 0.5000000 0.4200000), wk = 0.0036765 k( 195) = ( 0.4100000 0.5000000 0.4100000), wk = 0.0036765 k( 196) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0036765 k( 197) = ( 0.3900000 0.5000000 0.3900000), wk = 0.0036765 k( 198) = ( 0.3800000 0.5000000 0.3800000), wk = 0.0036765 k( 199) = ( 0.3700000 0.5000000 0.3700000), wk = 0.0036765 k( 200) = ( 0.3600000 0.5000000 0.3600000), wk = 0.0036765 k( 201) = ( 0.3500000 0.5000000 0.3500000), wk = 0.0036765 k( 202) = ( 0.3400000 0.5000000 0.3400000), wk = 0.0036765 k( 203) = ( 0.3300000 0.5000000 0.3300000), wk = 0.0036765 k( 204) = ( 0.3200000 0.5000000 0.3200000), wk = 0.0036765 k( 205) = ( 0.3100000 0.5000000 0.3100000), wk = 0.0036765 k( 206) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0036765 k( 207) = ( 0.2900000 0.5000000 0.2900000), wk = 0.0036765 k( 208) = ( 0.2800000 0.5000000 0.2800000), wk = 0.0036765 k( 209) = ( 0.2700000 0.5000000 0.2700000), wk = 0.0036765 k( 210) = ( 0.2600000 0.5000000 0.2600000), wk = 0.0036765 k( 211) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0036765 k( 212) = ( 0.2400000 0.5000000 0.2400000), wk = 0.0036765 k( 213) = ( 0.2300000 0.5000000 0.2300000), wk = 0.0036765 k( 214) = ( 0.2200000 0.5000000 0.2200000), wk = 0.0036765 k( 215) = ( 0.2100000 0.5000000 0.2100000), wk = 0.0036765 k( 216) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0036765 k( 217) = ( 0.1900000 0.5000000 0.1900000), wk = 0.0036765 k( 218) = ( 0.1800000 0.5000000 0.1800000), wk = 0.0036765 k( 219) = ( 0.1700000 0.5000000 0.1700000), wk = 0.0036765 k( 220) = ( 0.1600000 0.5000000 0.1600000), wk = 0.0036765 k( 221) = ( 0.1500000 0.5000000 0.1500000), wk = 0.0036765 k( 222) = ( 0.1400000 0.5000000 0.1400000), wk = 0.0036765 k( 223) = ( 0.1300000 0.5000000 0.1300000), wk = 0.0036765 k( 224) = ( 0.1200000 0.5000000 0.1200000), wk = 0.0036765 k( 225) = ( 0.1100000 0.5000000 0.1100000), wk = 0.0036765 k( 226) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0036765 k( 227) = ( 0.0900000 0.5000000 0.0900000), wk = 0.0036765 k( 228) = ( 0.0800000 0.5000000 0.0800000), wk = 0.0036765 k( 229) = ( 0.0700000 0.5000000 0.0700000), wk = 0.0036765 k( 230) = ( 0.0600000 0.5000000 0.0600000), wk = 0.0036765 k( 231) = ( 0.0500000 0.5000000 0.0500000), wk = 0.0036765 k( 232) = ( 0.0400000 0.5000000 0.0400000), wk = 0.0036765 k( 233) = ( 0.0300000 0.5000000 0.0300000), wk = 0.0036765 k( 234) = ( 0.0200000 0.5000000 0.0200000), wk = 0.0036765 k( 235) = ( 0.0100000 0.5000000 0.0100000), wk = 0.0036765 k( 236) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0036765 k( 237) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0036765 k( 238) = ( 0.5000000 0.5000000 0.0142857), wk = 0.0036765 k( 239) = ( 0.5000000 0.5000000 0.0285714), wk = 0.0036765 k( 240) = ( 0.5000000 0.5000000 0.0428571), wk = 0.0036765 k( 241) = ( 0.5000000 0.5000000 0.0571429), wk = 0.0036765 k( 242) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0036765 k( 243) = ( 0.5000000 0.5000000 0.0857143), wk = 0.0036765 k( 244) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0036765 k( 245) = ( 0.5000000 0.5000000 0.1142857), wk = 0.0036765 k( 246) = ( 0.5000000 0.5000000 0.1285714), wk = 0.0036765 k( 247) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0036765 k( 248) = ( 0.5000000 0.5000000 0.1571429), wk = 0.0036765 k( 249) = ( 0.5000000 0.5000000 0.1714286), wk = 0.0036765 k( 250) = ( 0.5000000 0.5000000 0.1857143), wk = 0.0036765 k( 251) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0036765 k( 252) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0036765 k( 253) = ( 0.5000000 0.5000000 0.2285714), wk = 0.0036765 k( 254) = ( 0.5000000 0.5000000 0.2428571), wk = 0.0036765 k( 255) = ( 0.5000000 0.5000000 0.2571429), wk = 0.0036765 k( 256) = ( 0.5000000 0.5000000 0.2714286), wk = 0.0036765 k( 257) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0036765 k( 258) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0036765 k( 259) = ( 0.5000000 0.5000000 0.3142857), wk = 0.0036765 k( 260) = ( 0.5000000 0.5000000 0.3285714), wk = 0.0036765 k( 261) = ( 0.5000000 0.5000000 0.3428571), wk = 0.0036765 k( 262) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0036765 k( 263) = ( 0.5000000 0.5000000 0.3714286), wk = 0.0036765 k( 264) = ( 0.5000000 0.5000000 0.3857143), wk = 0.0036765 k( 265) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0036765 k( 266) = ( 0.5000000 0.5000000 0.4142857), wk = 0.0036765 k( 267) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0036765 k( 268) = ( 0.5000000 0.5000000 0.4428571), wk = 0.0036765 k( 269) = ( 0.5000000 0.5000000 0.4571429), wk = 0.0036765 k( 270) = ( 0.5000000 0.5000000 0.4714286), wk = 0.0036765 k( 271) = ( 0.5000000 0.5000000 0.4857143), wk = 0.0036765 k( 272) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036765 Dense grid: 61445 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 27201 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 212, 42) NL pseudopotentials 0.18 Mb ( 106, 110) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1709) G-vector shells 0.00 Mb ( 385) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.54 Mb ( 212, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.14 Mb ( 110, 2, 42) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./RbIO3.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 2.9 secs Computing kpt #: 3 total cpu time spent up to now is 3.1 secs Computing kpt #: 4 total cpu time spent up to now is 3.4 secs Computing kpt #: 5 total cpu time spent up to now is 3.7 secs Computing kpt #: 6 total cpu time spent up to now is 3.9 secs Computing kpt #: 7 total cpu time spent up to now is 4.2 secs Computing kpt #: 8 total cpu time spent up to now is 4.5 secs Computing kpt #: 9 total cpu time spent up to now is 4.7 secs Computing kpt #: 10 total cpu time spent up to now is 5.0 secs Computing kpt #: 11 total cpu time spent up to now is 5.3 secs Computing kpt #: 12 total cpu time spent up to now is 5.6 secs Computing kpt #: 13 total cpu time spent up to now is 5.8 secs Computing kpt #: 14 total cpu time spent up to now is 6.1 secs Computing kpt #: 15 total cpu time spent up to now is 6.4 secs Computing kpt #: 16 total cpu time spent up to now is 6.7 secs Computing kpt #: 17 total cpu time spent up to now is 7.0 secs Computing kpt #: 18 total cpu time spent up to now is 7.3 secs Computing kpt #: 19 total cpu time spent up to now is 7.6 secs Computing kpt #: 20 total cpu time spent up to now is 7.9 secs Computing kpt #: 21 total cpu time spent up to now is 8.2 secs Computing kpt #: 22 total cpu time spent up to now is 8.9 secs Computing kpt #: 23 total cpu time spent up to now is 9.2 secs Computing kpt #: 24 total cpu time spent up to now is 9.5 secs Computing kpt #: 25 total cpu time spent up to now is 9.8 secs Computing kpt #: 26 total cpu time spent up to now is 10.1 secs Computing kpt #: 27 total cpu time spent up to now is 10.4 secs Computing kpt #: 28 total cpu time spent up to now is 10.7 secs Computing kpt #: 29 total cpu time spent up to now is 11.0 secs Computing kpt #: 30 total cpu time spent up to now is 11.3 secs Computing kpt #: 31 total cpu time spent up to now is 11.6 secs Computing kpt #: 32 total cpu time spent up to now is 11.9 secs Computing kpt #: 33 total cpu time spent up to now is 12.2 secs Computing kpt #: 34 total cpu time spent up to now is 12.5 secs Computing kpt #: 35 total cpu time spent up to now is 12.8 secs Computing kpt #: 36 total cpu time spent up to now is 13.1 secs Computing kpt #: 37 total cpu time spent up to now is 13.4 secs Computing kpt #: 38 total cpu time spent up to now is 13.7 secs Computing kpt #: 39 total cpu time spent up to now is 14.0 secs Computing kpt #: 40 total cpu time spent up to now is 14.3 secs Computing kpt #: 41 total cpu time spent up to now is 14.6 secs Computing kpt #: 42 total cpu time spent up to now is 14.9 secs Computing kpt #: 43 total cpu time spent up to now is 15.2 secs Computing kpt #: 44 total cpu time spent up to now is 15.5 secs Computing kpt #: 45 total cpu time spent up to now is 15.8 secs Computing kpt #: 46 total cpu time spent up to now is 16.1 secs Computing kpt #: 47 total cpu time spent up to now is 16.4 secs Computing kpt #: 48 total cpu time spent up to now is 16.7 secs Computing kpt #: 49 total cpu time spent up to now is 17.0 secs Computing kpt #: 50 total cpu time spent up to now is 17.3 secs Computing kpt #: 51 total cpu time spent up to now is 17.6 secs Computing kpt #: 52 total cpu time spent up to now is 18.0 secs Computing kpt #: 53 total cpu time spent up to now is 18.3 secs Computing kpt #: 54 total cpu time spent up to now is 18.6 secs Computing kpt #: 55 total cpu time spent up to now is 19.0 secs Computing kpt #: 56 total cpu time spent up to now is 19.3 secs Computing kpt #: 57 total cpu time spent up to now is 19.7 secs Computing kpt #: 58 total cpu time spent up to now is 20.1 secs Computing kpt #: 59 total cpu time spent up to now is 20.4 secs Computing kpt #: 60 total cpu time spent up to now is 20.8 secs Computing kpt #: 61 total cpu time spent up to now is 21.2 secs Computing kpt #: 62 total cpu time spent up to now is 21.5 secs Computing kpt #: 63 total cpu time spent up to now is 21.9 secs Computing kpt #: 64 total cpu time spent up to now is 22.3 secs Computing kpt #: 65 total cpu time spent up to now is 22.7 secs Computing kpt #: 66 total cpu time spent up to now is 23.0 secs Computing kpt #: 67 total cpu time spent up to now is 23.4 secs Computing kpt #: 68 total cpu time spent up to now is 23.8 secs Computing kpt #: 69 total cpu time spent up to now is 24.2 secs Computing kpt #: 70 total cpu time spent up to now is 24.6 secs Computing kpt #: 71 total cpu time spent up to now is 24.9 secs Computing kpt #: 72 total cpu time spent up to now is 25.3 secs Computing kpt #: 73 total cpu time spent up to now is 25.6 secs Computing kpt #: 74 total cpu time spent up to now is 26.0 secs Computing kpt #: 75 total cpu time spent up to now is 26.4 secs Computing kpt #: 76 total cpu time spent up to now is 26.8 secs Computing kpt #: 77 total cpu time spent up to now is 27.1 secs Computing kpt #: 78 total cpu time spent up to now is 27.5 secs Computing kpt #: 79 total cpu time spent up to now is 27.9 secs Computing kpt #: 80 total cpu time spent up to now is 28.2 secs Computing kpt #: 81 total cpu time spent up to now is 28.6 secs Computing kpt #: 82 total cpu time spent up to now is 29.0 secs Computing kpt #: 83 total cpu time spent up to now is 29.3 secs Computing kpt #: 84 total cpu time spent up to now is 29.7 secs Computing kpt #: 85 total cpu time spent up to now is 30.0 secs Computing kpt #: 86 total cpu time spent up to now is 30.3 secs Computing kpt #: 87 total cpu time spent up to now is 30.7 secs Computing kpt #: 88 total cpu time spent up to now is 31.0 secs Computing kpt #: 89 total cpu time spent up to now is 31.3 secs Computing kpt #: 90 total cpu time spent up to now is 31.7 secs Computing kpt #: 91 total cpu time spent up to now is 32.0 secs Computing kpt #: 92 total cpu time spent up to now is 32.3 secs Computing kpt #: 93 total cpu time spent up to now is 32.6 secs Computing kpt #: 94 total cpu time spent up to now is 32.9 secs Computing kpt #: 95 total cpu time spent up to now is 33.2 secs Computing kpt #: 96 total cpu time spent up to now is 33.5 secs Computing kpt #: 97 total cpu time spent up to now is 33.8 secs Computing kpt #: 98 total cpu time spent up to now is 34.1 secs Computing kpt #: 99 total cpu time spent up to now is 34.4 secs Computing kpt #: 100 total cpu time spent up to now is 34.7 secs Computing kpt #: 101 total cpu time spent up to now is 35.0 secs Computing kpt #: 102 total cpu time spent up to now is 35.3 secs Computing kpt #: 103 total cpu time spent up to now is 35.6 secs Computing kpt #: 104 total cpu time spent up to now is 35.9 secs Computing kpt #: 105 total cpu time spent up to now is 36.2 secs Computing kpt #: 106 total cpu time spent up to now is 36.5 secs Computing kpt #: 107 total cpu time spent up to now is 36.7 secs Computing kpt #: 108 total cpu time spent up to now is 37.0 secs Computing kpt #: 109 total cpu time spent up to now is 37.3 secs Computing kpt #: 110 total cpu time spent up to now is 37.6 secs Computing kpt #: 111 total cpu time spent up to now is 37.9 secs Computing kpt #: 112 total cpu time spent up to now is 38.2 secs Computing kpt #: 113 total cpu time spent up to now is 38.4 secs Computing kpt #: 114 total cpu time spent up to now is 39.0 secs Computing kpt #: 115 total cpu time spent up to now is 39.3 secs Computing kpt #: 116 total cpu time spent up to now is 39.5 secs Computing kpt #: 117 total cpu time spent up to now is 39.8 secs Computing kpt #: 118 total cpu time spent up to now is 40.1 secs Computing kpt #: 119 total cpu time spent up to now is 40.4 secs Computing kpt #: 120 total cpu time spent up to now is 40.6 secs Computing kpt #: 121 total cpu time spent up to now is 40.9 secs Computing kpt #: 122 total cpu time spent up to now is 41.1 secs Computing kpt #: 123 total cpu time spent up to now is 41.4 secs Computing kpt #: 124 total cpu time spent up to now is 41.6 secs Computing kpt #: 125 total cpu time spent up to now is 41.9 secs Computing kpt #: 126 total cpu time spent up to now is 42.2 secs Computing kpt #: 127 total cpu time spent up to now is 42.4 secs Computing kpt #: 128 total cpu time spent up to now is 42.7 secs Computing kpt #: 129 total cpu time spent up to now is 43.0 secs Computing kpt #: 130 total cpu time spent up to now is 43.2 secs Computing kpt #: 131 total cpu time spent up to now is 43.5 secs Computing kpt #: 132 total cpu time spent up to now is 44.0 secs Computing kpt #: 133 total cpu time spent up to now is 44.3 secs Computing kpt #: 134 total cpu time spent up to now is 44.6 secs Computing kpt #: 135 total cpu time spent up to now is 44.8 secs Computing kpt #: 136 total cpu time spent up to now is 45.1 secs Computing kpt #: 137 total cpu time spent up to now is 45.4 secs Computing kpt #: 138 total cpu time spent up to now is 45.7 secs Computing kpt #: 139 total cpu time spent up to now is 46.0 secs Computing kpt #: 140 total cpu time spent up to now is 46.3 secs Computing kpt #: 141 total cpu time spent up to now is 46.5 secs Computing kpt #: 142 total cpu time spent up to now is 46.8 secs Computing kpt #: 143 total cpu time spent up to now is 47.1 secs Computing kpt #: 144 total cpu time spent up to now is 47.4 secs Computing kpt #: 145 total cpu time spent up to now is 47.7 secs Computing kpt #: 146 total cpu time spent up to now is 48.0 secs Computing kpt #: 147 total cpu time spent up to now is 48.3 secs Computing kpt #: 148 total cpu time spent up to now is 48.6 secs Computing kpt #: 149 total cpu time spent up to now is 48.9 secs Computing kpt #: 150 total cpu time spent up to now is 49.2 secs Computing kpt #: 151 total cpu time spent up to now is 49.5 secs Computing kpt #: 152 total cpu time spent up to now is 49.8 secs Computing kpt #: 153 total cpu time spent up to now is 50.1 secs Computing kpt #: 154 total cpu time spent up to now is 50.4 secs Computing kpt #: 155 total cpu time spent up to now is 50.7 secs Computing kpt #: 156 total cpu time spent up to now is 51.0 secs Computing kpt #: 157 total cpu time spent up to now is 51.3 secs Computing kpt #: 158 total cpu time spent up to now is 51.6 secs Computing kpt #: 159 total cpu time spent up to now is 51.9 secs Computing kpt #: 160 total cpu time spent up to now is 52.2 secs Computing kpt #: 161 total cpu time spent up to now is 52.5 secs Computing kpt #: 162 total cpu time spent up to now is 52.8 secs Computing kpt #: 163 total cpu time spent up to now is 53.1 secs Computing kpt #: 164 total cpu time spent up to now is 53.5 secs Computing kpt #: 165 total cpu time spent up to now is 53.8 secs Computing kpt #: 166 total cpu time spent up to now is 54.2 secs Computing kpt #: 167 total cpu time spent up to now is 54.5 secs Computing kpt #: 168 total cpu time spent up to now is 54.9 secs Computing kpt #: 169 total cpu time spent up to now is 55.3 secs Computing kpt #: 170 total cpu time spent up to now is 55.7 secs Computing kpt #: 171 total cpu time spent up to now is 56.1 secs Computing kpt #: 172 total cpu time spent up to now is 56.5 secs Computing kpt #: 173 total cpu time spent up to now is 57.0 secs Computing kpt #: 174 total cpu time spent up to now is 57.5 secs Computing kpt #: 175 total cpu time spent up to now is 58.1 secs Computing kpt #: 176 total cpu time spent up to now is 58.7 secs Computing kpt #: 177 total cpu time spent up to now is 59.3 secs Computing kpt #: 178 total cpu time spent up to now is 59.9 secs Computing kpt #: 179 total cpu time spent up to now is 60.5 secs Computing kpt #: 180 total cpu time spent up to now is 61.2 secs Computing kpt #: 181 total cpu time spent up to now is 61.8 secs Computing kpt #: 182 total cpu time spent up to now is 62.5 secs Computing kpt #: 183 total cpu time spent up to now is 63.1 secs Computing kpt #: 184 total cpu time spent up to now is 63.7 secs Computing kpt #: 185 total cpu time spent up to now is 64.4 secs Computing kpt #: 186 total cpu time spent up to now is 65.0 secs Computing kpt #: 187 total cpu time spent up to now is 65.6 secs Computing kpt #: 188 total cpu time spent up to now is 66.2 secs Computing kpt #: 189 total cpu time spent up to now is 66.9 secs Computing kpt #: 190 total cpu time spent up to now is 67.6 secs Computing kpt #: 191 total cpu time spent up to now is 68.3 secs Computing kpt #: 192 total cpu time spent up to now is 68.9 secs Computing kpt #: 193 total cpu time spent up to now is 69.6 secs Computing kpt #: 194 total cpu time spent up to now is 70.2 secs Computing kpt #: 195 total cpu time spent up to now is 70.9 secs Computing kpt #: 196 total cpu time spent up to now is 71.5 secs Computing kpt #: 197 total cpu time spent up to now is 72.2 secs Computing kpt #: 198 total cpu time spent up to now is 72.8 secs Computing kpt #: 199 total cpu time spent up to now is 73.4 secs Computing kpt #: 200 total cpu time spent up to now is 74.1 secs Computing kpt #: 201 total cpu time spent up to now is 74.8 secs Computing kpt #: 202 total cpu time spent up to now is 75.3 secs Computing kpt #: 203 total cpu time spent up to now is 75.8 secs Computing kpt #: 204 total cpu time spent up to now is 76.5 secs Computing kpt #: 205 total cpu time spent up to now is 77.0 secs Computing kpt #: 206 total cpu time spent up to now is 77.4 secs Computing kpt #: 207 total cpu time spent up to now is 77.8 secs Computing kpt #: 208 total cpu time spent up to now is 78.2 secs Computing kpt #: 209 total cpu time spent up to now is 78.6 secs Computing kpt #: 210 total cpu time spent up to now is 79.0 secs Computing kpt #: 211 total cpu time spent up to now is 79.3 secs Computing kpt #: 212 total cpu time spent up to now is 79.6 secs Computing kpt #: 213 total cpu time spent up to now is 79.9 secs Computing kpt #: 214 total cpu time spent up to now is 80.3 secs Computing kpt #: 215 total cpu time spent up to now is 80.6 secs Computing kpt #: 216 total cpu time spent up to now is 80.9 secs Computing kpt #: 217 total cpu time spent up to now is 81.2 secs Computing kpt #: 218 total cpu time spent up to now is 81.5 secs Computing kpt #: 219 total cpu time spent up to now is 81.8 secs Computing kpt #: 220 total cpu time spent up to now is 82.1 secs Computing kpt #: 221 total cpu time spent up to now is 82.4 secs Computing kpt #: 222 total cpu time spent up to now is 82.7 secs Computing kpt #: 223 total cpu time spent up to now is 83.0 secs Computing kpt #: 224 total cpu time spent up to now is 83.3 secs Computing kpt #: 225 total cpu time spent up to now is 83.6 secs Computing kpt #: 226 total cpu time spent up to now is 83.9 secs Computing kpt #: 227 total cpu time spent up to now is 84.2 secs Computing kpt #: 228 total cpu time spent up to now is 84.5 secs Computing kpt #: 229 total cpu time spent up to now is 84.8 secs Computing kpt #: 230 total cpu time spent up to now is 85.1 secs Computing kpt #: 231 total cpu time spent up to now is 85.4 secs Computing kpt #: 232 total cpu time spent up to now is 85.7 secs Computing kpt #: 233 total cpu time spent up to now is 86.0 secs Computing kpt #: 234 total cpu time spent up to now is 86.3 secs Computing kpt #: 235 total cpu time spent up to now is 86.6 secs Computing kpt #: 236 total cpu time spent up to now is 86.9 secs Computing kpt #: 237 total cpu time spent up to now is 87.3 secs Computing kpt #: 238 total cpu time spent up to now is 87.6 secs Computing kpt #: 239 total cpu time spent up to now is 88.0 secs Computing kpt #: 240 total cpu time spent up to now is 88.3 secs Computing kpt #: 241 total cpu time spent up to now is 88.7 secs Computing kpt #: 242 total cpu time spent up to now is 89.0 secs Computing kpt #: 243 total cpu time spent up to now is 89.4 secs Computing kpt #: 244 total cpu time spent up to now is 89.7 secs Computing kpt #: 245 total cpu time spent up to now is 90.1 secs Computing kpt #: 246 total cpu time spent up to now is 90.4 secs Computing kpt #: 247 total cpu time spent up to now is 90.8 secs Computing kpt #: 248 total cpu time spent up to now is 91.1 secs Computing kpt #: 249 total cpu time spent up to now is 91.5 secs Computing kpt #: 250 total cpu time spent up to now is 91.9 secs Computing kpt #: 251 total cpu time spent up to now is 92.2 secs Computing kpt #: 252 total cpu time spent up to now is 92.6 secs Computing kpt #: 253 total cpu time spent up to now is 93.0 secs Computing kpt #: 254 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 94.1 secs Computing kpt #: 255 total cpu time spent up to now is 94.9 secs Computing kpt #: 256 total cpu time spent up to now is 95.5 secs Computing kpt #: 257 total cpu time spent up to now is 96.1 secs Computing kpt #: 258 total cpu time spent up to now is 96.7 secs Computing kpt #: 259 total cpu time spent up to now is 97.4 secs Computing kpt #: 260 total cpu time spent up to now is 98.1 secs Computing kpt #: 261 total cpu time spent up to now is 98.7 secs Computing kpt #: 262 total cpu time spent up to now is 99.4 secs Computing kpt #: 263 total cpu time spent up to now is 100.1 secs Computing kpt #: 264 total cpu time spent up to now is 100.8 secs Computing kpt #: 265 total cpu time spent up to now is 101.5 secs Computing kpt #: 266 total cpu time spent up to now is 102.2 secs Computing kpt #: 267 total cpu time spent up to now is 102.9 secs Computing kpt #: 268 total cpu time spent up to now is 103.6 secs Computing kpt #: 269 total cpu time spent up to now is 104.2 secs Computing kpt #: 270 total cpu time spent up to now is 104.8 secs Computing kpt #: 271 total cpu time spent up to now is 105.5 secs Computing kpt #: 272 total cpu time spent up to now is 106.1 secs ethr = 2.94E-08, avg # of iterations = 26.4 total cpu time spent up to now is 106.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -19.6482 -19.6482 -13.6442 -13.6442 -11.4519 -11.4519 -11.4519 -11.4519 -6.0032 -6.0032 -4.4064 -4.4064 -3.5681 -3.5681 -3.5681 -3.5681 -2.1838 -2.1838 -1.5716 -1.5716 -1.5716 -1.5716 3.6854 3.6854 3.6854 3.6854 3.6885 3.6885 3.7021 3.7021 3.7453 3.7453 3.7453 3.7453 9.1398 9.1398 10.0267 10.0267 10.0267 10.0267 10.5801 10.5801 k = 0.0000 0.0143-0.0000 ( 3407 PWs) bands (ev): -19.6482 -19.6482 -13.6435 -13.6435 -11.4526 -11.4526 -11.4518 -11.4518 -6.0070 -6.0070 -4.4062 -4.4062 -3.5679 -3.5679 -3.5677 -3.5677 -2.1815 -2.1815 -1.5717 -1.5717 -1.5675 -1.5675 3.6849 3.6849 3.6850 3.6850 3.6880 3.6880 3.7016 3.7016 3.7446 3.7446 3.7449 3.7449 9.1369 9.1369 10.0210 10.0210 10.0255 10.0255 10.5842 10.5842 k = 0.0000 0.0286-0.0000 ( 3407 PWs) bands (ev): -19.6481 -19.6481 -13.6416 -13.6416 -11.4548 -11.4548 -11.4518 -11.4518 -6.0182 -6.0182 -4.4055 -4.4055 -3.5672 -3.5672 -3.5664 -3.5664 -2.1750 -2.1750 -1.5717 -1.5717 -1.5548 -1.5548 3.6833 3.6833 3.6836 3.6836 3.6865 3.6865 3.7001 3.7001 3.7424 3.7424 3.7438 3.7438 9.1284 9.1284 10.0043 10.0043 10.0221 10.0221 10.5961 10.5961 k = 0.0000 0.0429-0.0000 ( 3407 PWs) bands (ev): -19.6480 -19.6480 -13.6384 -13.6384 -11.4585 -11.4585 -11.4517 -11.4517 -6.0366 -6.0366 -4.4043 -4.4043 -3.5661 -3.5661 -3.5644 -3.5644 -2.1647 -2.1647 -1.5719 -1.5719 -1.5334 -1.5334 3.6806 3.6806 3.6814 3.6814 3.6842 3.6842 3.6978 3.6978 3.7390 3.7390 3.7420 3.7420 9.1138 9.1138 9.9776 9.9776 10.0164 10.0164 10.6155 10.6155 k = 0.0000 0.0571-0.0000 ( 3399 PWs) bands (ev): -19.6478 -19.6478 -13.6340 -13.6340 -11.4637 -11.4637 -11.4516 -11.4516 -6.0617 -6.0617 -4.4027 -4.4027 -3.5645 -3.5645 -3.5616 -3.5616 -2.1517 -2.1517 -1.5721 -1.5721 -1.5025 -1.5025 3.6765 3.6765 3.6783 3.6783 3.6811 3.6811 3.6944 3.6944 3.7342 3.7342 3.7395 3.7395 9.0929 9.0929 9.9423 9.9423 10.0086 10.0086 10.6415 10.6415 k = 0.0000 0.0714-0.0000 ( 3379 PWs) bands (ev): -19.6476 -19.6476 -13.6283 -13.6283 -11.4703 -11.4703 -11.4515 -11.4515 -6.0929 -6.0929 -4.4008 -4.4008 -3.5625 -3.5625 -3.5583 -3.5583 -2.1369 -2.1369 -1.5723 -1.5723 -1.4617 -1.4617 3.6711 3.6711 3.6743 3.6743 3.6771 3.6771 3.6901 3.6901 3.7285 3.7285 3.7364 3.7364 9.0652 9.0652 9.8998 9.8998 9.9989 9.9989 10.6736 10.6736 k = 0.0000 0.0857-0.0000 ( 3371 PWs) bands (ev): -19.6474 -19.6474 -13.6215 -13.6215 -11.4783 -11.4783 -11.4514 -11.4514 -6.1296 -6.1296 -4.3986 -4.3986 -3.5601 -3.5601 -3.5546 -3.5546 -2.1214 -2.1214 -1.5727 -1.5727 -1.4104 -1.4104 3.6645 3.6645 3.6695 3.6695 3.6721 3.6721 3.6849 3.6849 3.7219 3.7219 3.7327 3.7327 9.0298 9.0298 9.8520 9.8520 9.9874 9.9874 10.7113 10.7113 k = 0.0000 0.1000-0.0000 ( 3379 PWs) bands (ev): -19.6471 -19.6471 -13.6134 -13.6134 -11.4877 -11.4877 -11.4512 -11.4512 -6.1710 -6.1710 -4.3961 -4.3961 -3.5573 -3.5573 -3.5505 -3.5505 -2.1061 -2.1061 -1.5730 -1.5730 -1.3483 -1.3483 3.6567 3.6567 3.6639 3.6639 3.6660 3.6660 3.6789 3.6789 3.7148 3.7148 3.7285 3.7285 8.9860 8.9860 9.8006 9.8006 9.9742 9.9742 10.7541 10.7541 k = 0.0000 0.1143-0.0000 ( 3375 PWs) bands (ev): -19.6467 -19.6467 -13.6041 -13.6041 -11.4985 -11.4985 -11.4510 -11.4510 -6.2164 -6.2164 -4.3933 -4.3933 -3.5541 -3.5541 -3.5462 -3.5462 -2.0917 -2.0917 -1.5735 -1.5735 -1.2755 -1.2755 3.6478 3.6478 3.6575 3.6575 3.6586 3.6586 3.6720 3.6720 3.7074 3.7074 3.7238 3.7238 8.9328 8.9328 9.7473 9.7473 9.9596 9.9596 10.8019 10.8019 k = 0.0000 0.1286-0.0000 ( 3379 PWs) bands (ev): -19.6464 -19.6464 -13.5938 -13.5938 -11.5105 -11.5105 -11.4508 -11.4508 -6.2650 -6.2650 -4.3904 -4.3904 -3.5506 -3.5506 -3.5418 -3.5418 -2.0787 -2.0787 -1.5739 -1.5739 -1.1923 -1.1923 3.6376 3.6376 3.6499 3.6499 3.6504 3.6504 3.6643 3.6643 3.7000 3.7000 3.7187 3.7187 8.8694 8.8694 9.6940 9.6940 9.9438 9.9438 10.8543 10.8543 k = 0.0000 0.1429-0.0000 ( 3387 PWs) bands (ev): -19.6460 -19.6460 -13.5823 -13.5823 -11.5239 -11.5239 -11.4506 -11.4506 -6.3161 -6.3161 -4.3874 -4.3874 -3.5467 -3.5467 -3.5374 -3.5374 -2.0671 -2.0671 -1.5745 -1.5745 -1.0993 -1.0993 3.6264 3.6264 3.6401 3.6401 3.6426 3.6426 3.6559 3.6559 3.6928 3.6928 3.7132 3.7132 8.7950 8.7950 9.6421 9.6421 9.9270 9.9270 10.9110 10.9110 k = 0.0000 0.1571-0.0000 ( 3395 PWs) bands (ev): -19.6455 -19.6455 -13.5698 -13.5698 -11.5385 -11.5385 -11.4504 -11.4504 -6.3690 -6.3690 -4.3842 -4.3842 -3.5425 -3.5425 -3.5329 -3.5329 -2.0570 -2.0570 -1.5751 -1.5751 -0.9972 -0.9972 3.6140 3.6140 3.6292 3.6292 3.6342 3.6342 3.6469 3.6469 3.6858 3.6858 3.7074 3.7074 8.7095 8.7095 9.5927 9.5927 9.9095 9.9095 10.9719 10.9719 k = 0.0000 0.1714-0.0000 ( 3395 PWs) bands (ev): -19.6451 -19.6451 -13.5563 -13.5563 -11.5542 -11.5542 -11.4501 -11.4501 -6.4231 -6.4231 -4.3810 -4.3810 -3.5381 -3.5381 -3.5285 -3.5285 -2.0483 -2.0483 -1.5757 -1.5757 -0.8867 -0.8867 3.6005 3.6005 3.6175 3.6175 3.6252 3.6252 3.6375 3.6375 3.6790 3.6790 3.7014 3.7014 8.6128 8.6128 9.5466 9.5466 9.8915 9.8915 11.0365 11.0365 k = 0.0000 0.1857-0.0000 ( 3399 PWs) bands (ev): -19.6446 -19.6446 -13.5418 -13.5418 -11.5710 -11.5710 -11.4499 -11.4499 -6.4779 -6.4779 -4.3777 -4.3777 -3.5334 -3.5334 -3.5241 -3.5241 -2.0408 -2.0408 -1.5765 -1.5765 -0.7689 -0.7689 3.5861 3.5861 3.6052 3.6052 3.6156 3.6156 3.6276 3.6276 3.6724 3.6724 3.6952 3.6952 8.5055 8.5055 9.5041 9.5041 9.8730 9.8730 11.1047 11.1047 k = 0.0000 0.2000-0.0000 ( 3407 PWs) bands (ev): -19.6441 -19.6441 -13.5265 -13.5265 -11.5888 -11.5888 -11.4496 -11.4496 -6.5327 -6.5327 -4.3744 -4.3744 -3.5285 -3.5285 -3.5199 -3.5199 -2.0345 -2.0345 -1.5772 -1.5772 -0.6445 -0.6445 3.5708 3.5708 3.5926 3.5926 3.6056 3.6056 3.6176 3.6176 3.6659 3.6659 3.6887 3.6887 8.3884 8.3884 9.4652 9.4652 9.8544 9.8544 11.1761 11.1761 k = 0.0000 0.2143-0.0000 ( 3395 PWs) bands (ev): -19.6436 -19.6436 -13.5105 -13.5105 -11.6075 -11.6075 -11.4493 -11.4493 -6.5872 -6.5872 -4.3710 -4.3710 -3.5234 -3.5234 -3.5157 -3.5157 -2.0291 -2.0291 -1.5780 -1.5780 -0.5144 -0.5144 3.5550 3.5550 3.5798 3.5798 3.5951 3.5951 3.6074 3.6074 3.6595 3.6595 3.6822 3.6822 8.2627 8.2627 9.4296 9.4296 9.8358 9.8358 11.2502 11.2502 k = 0.0000 0.2286-0.0000 ( 3407 PWs) bands (ev): -19.6430 -19.6430 -13.4937 -13.4937 -11.6270 -11.6270 -11.4490 -11.4490 -6.6409 -6.6409 -4.3677 -4.3677 -3.5182 -3.5182 -3.5117 -3.5117 -2.0245 -2.0245 -1.5789 -1.5789 -0.3794 -0.3794 3.5387 3.5387 3.5668 3.5668 3.5843 3.5843 3.5971 3.5971 3.6531 3.6531 3.6755 3.6755 8.1293 8.1293 9.3972 9.3972 9.8173 9.8173 11.3266 11.3266 k = 0.0000 0.2429-0.0000 ( 3415 PWs) bands (ev): -19.6425 -19.6425 -13.4763 -13.4763 -11.6472 -11.6472 -11.4487 -11.4487 -6.6934 -6.6934 -4.3644 -4.3644 -3.5130 -3.5130 -3.5077 -3.5077 -2.0206 -2.0206 -1.5797 -1.5797 -0.2403 -0.2403 3.5223 3.5223 3.5538 3.5538 3.5732 3.5732 3.5869 3.5869 3.6468 3.6468 3.6688 3.6688 7.9895 7.9895 9.3675 9.3675 9.7991 9.7991 11.4049 11.4049 k = 0.0000 0.2571-0.0000 ( 3415 PWs) bands (ev): -19.6420 -19.6420 -13.4584 -13.4584 -11.6680 -11.6680 -11.4484 -11.4484 -6.7444 -6.7444 -4.3611 -4.3611 -3.5076 -3.5076 -3.5039 -3.5039 -2.0173 -2.0173 -1.5806 -1.5806 -0.0980 -0.0980 3.5059 3.5059 3.5408 3.5408 3.5620 3.5620 3.5768 3.5768 3.6406 3.6406 3.6621 3.6621 7.8444 7.8444 9.3403 9.3403 9.7814 9.7814 11.4845 11.4845 k = 0.0000 0.2714-0.0000 ( 3403 PWs) bands (ev): -19.6414 -19.6414 -13.4400 -13.4400 -11.6892 -11.6892 -11.4481 -11.4481 -6.7937 -6.7937 -4.3579 -4.3579 -3.5023 -3.5023 -3.5003 -3.5003 -2.0145 -2.0145 -1.5816 -1.5816 0.0468 0.0468 3.4897 3.4897 3.5280 3.5280 3.5508 3.5508 3.5669 3.5669 3.6345 3.6345 3.6554 3.6554 7.6953 7.6953 9.3153 9.3153 9.7642 9.7642 11.5648 11.5648 k = 0.0000 0.2857-0.0000 ( 3411 PWs) bands (ev): -19.6409 -19.6409 -13.4215 -13.4215 -11.7107 -11.7107 -11.4478 -11.4478 -6.8409 -6.8409 -4.3548 -4.3548 -3.4970 -3.4970 -3.4967 -3.4967 -2.0122 -2.0122 -1.5825 -1.5825 0.1933 0.1933 3.4740 3.4740 3.5154 3.5154 3.5397 3.5397 3.5572 3.5572 3.6286 3.6286 3.6488 3.6488 7.5431 7.5431 9.2924 9.2924 9.7476 9.7476 11.6453 11.6453 k = 0.0000 0.3000-0.0000 ( 3407 PWs) bands (ev): -19.6404 -19.6404 -13.4028 -13.4028 -11.7323 -11.7323 -11.4475 -11.4475 -6.8859 -6.8859 -4.3517 -4.3517 -3.4934 -3.4934 -3.4918 -3.4918 -2.0101 -2.0101 -1.5835 -1.5835 0.3406 0.3406 3.4588 3.4588 3.5031 3.5031 3.5288 3.5288 3.5478 3.5478 3.6227 3.6227 3.6424 3.6424 7.3890 7.3890 9.2713 9.2713 9.7317 9.7317 11.7252 11.7252 k = 0.0000 0.3143-0.0000 ( 3407 PWs) bands (ev): -19.6399 -19.6399 -13.3841 -13.3841 -11.7538 -11.7538 -11.4473 -11.4473 -6.9284 -6.9284 -4.3488 -4.3488 -3.4902 -3.4902 -3.4867 -3.4867 -2.0084 -2.0084 -1.5844 -1.5844 0.4877 0.4877 3.4444 3.4444 3.4913 3.4913 3.5182 3.5182 3.5388 3.5388 3.6171 3.6171 3.6362 3.6362 7.2342 7.2342 9.2520 9.2520 9.7167 9.7167 11.8039 11.8039 k = 0.0000 0.3286-0.0000 ( 3422 PWs) bands (ev): -19.6394 -19.6394 -13.3656 -13.3656 -11.7751 -11.7751 -11.4470 -11.4470 -6.9684 -6.9684 -4.3460 -4.3460 -3.4871 -3.4871 -3.4818 -3.4818 -2.0070 -2.0070 -1.5854 -1.5854 0.6338 0.6338 3.4309 3.4309 3.4800 3.4800 3.5081 3.5081 3.5301 3.5301 3.6117 3.6117 3.6301 3.6301 7.0798 7.0798 9.2342 9.2342 9.7025 9.7025 11.8807 11.8807 k = 0.0000 0.3429-0.0000 ( 3414 PWs) bands (ev): -19.6389 -19.6389 -13.3474 -13.3474 -11.7959 -11.7959 -11.4468 -11.4468 -7.0055 -7.0055 -4.3434 -4.3434 -3.4843 -3.4843 -3.4771 -3.4771 -2.0058 -2.0058 -1.5863 -1.5863 0.7776 0.7776 3.4185 3.4185 3.4693 3.4693 3.4984 3.4984 3.5219 3.5219 3.6066 3.6066 3.6244 3.6244 6.9273 6.9273 9.2181 9.2181 9.6893 9.6893 11.9549 11.9549 k = 0.0000 0.3571-0.0000 ( 3414 PWs) bands (ev): -19.6385 -19.6385 -13.3299 -13.3299 -11.8161 -11.8161 -11.4465 -11.4465 -7.0398 -7.0398 -4.3409 -4.3409 -3.4817 -3.4817 -3.4727 -3.4727 -2.0048 -2.0048 -1.5872 -1.5872 0.9180 0.9180 3.4073 3.4073 3.4592 3.4592 3.4893 3.4893 3.5142 3.5142 3.6018 3.6018 3.6190 3.6190 6.7778 6.7778 9.2034 9.2034 9.6771 9.6771 12.0256 12.0256 k = 0.0000 0.3714-0.0000 ( 3390 PWs) bands (ev): -19.6381 -19.6381 -13.3130 -13.3130 -11.8354 -11.8354 -11.4463 -11.4463 -7.0711 -7.0711 -4.3386 -4.3386 -3.4792 -3.4792 -3.4685 -3.4685 -2.0039 -2.0039 -1.5880 -1.5880 1.0535 1.0535 3.3974 3.3974 3.4499 3.4499 3.4809 3.4809 3.5071 3.5071 3.5973 3.5973 3.6140 3.6140 6.6330 6.6330 9.1903 9.1903 9.6659 9.6659 12.0922 12.0923 k = 0.0000 0.3857-0.0000 ( 3390 PWs) bands (ev): -19.6377 -19.6377 -13.2972 -13.2972 -11.8535 -11.8535 -11.4461 -11.4461 -7.0993 -7.0993 -4.3365 -4.3365 -3.4770 -3.4770 -3.4647 -3.4647 -2.0032 -2.0032 -1.5888 -1.5888 1.1827 1.1827 3.3889 3.3889 3.4414 3.4414 3.4731 3.4731 3.5006 3.5006 3.5932 3.5932 3.6094 3.6094 6.4945 6.4945 9.1786 9.1786 9.6558 9.6558 12.1541 12.1541 k = 0.0000 0.4000-0.0000 ( 3398 PWs) bands (ev): -19.6374 -19.6374 -13.2825 -13.2825 -11.8702 -11.8702 -11.4459 -11.4459 -7.1244 -7.1244 -4.3347 -4.3347 -3.4750 -3.4750 -3.4612 -3.4612 -2.0027 -2.0027 -1.5895 -1.5895 1.3039 1.3039 3.3819 3.3819 3.4337 3.4337 3.4662 3.4662 3.4948 3.4948 3.5894 3.5894 3.6052 3.6052 6.3643 6.3643 9.1683 9.1683 9.6468 9.6468 12.2104 12.2104 k = 0.0000 0.4143-0.0000 ( 3410 PWs) bands (ev): -19.6371 -19.6371 -13.2692 -13.2692 -11.8854 -11.8854 -11.4457 -11.4457 -7.1462 -7.1462 -4.3330 -4.3330 -3.4732 -3.4732 -3.4582 -3.4582 -2.0022 -2.0022 -1.5902 -1.5902 1.4150 1.4150 3.3764 3.3764 3.4270 3.4270 3.4600 3.4600 3.4896 3.4896 3.5861 3.5861 3.6015 3.6015 6.2443 6.2443 9.1594 9.1594 9.6390 9.6390 12.2605 12.2605 k = 0.0000 0.4286-0.0000 ( 3402 PWs) bands (ev): -19.6368 -19.6368 -13.2575 -13.2575 -11.8986 -11.8986 -11.4456 -11.4456 -7.1648 -7.1648 -4.3316 -4.3316 -3.4717 -3.4717 -3.4555 -3.4555 -2.0018 -2.0018 -1.5907 -1.5907 1.5141 1.5141 3.3723 3.3723 3.4212 3.4212 3.4548 3.4548 3.4852 3.4852 3.5832 3.5832 3.5983 3.5983 6.1369 6.1369 9.1518 9.1518 9.6323 9.6323 12.3040 12.3040 k = 0.0000 0.4429-0.0000 ( 3402 PWs) bands (ev): -19.6366 -19.6366 -13.2476 -13.2476 -11.9099 -11.9099 -11.4455 -11.4455 -7.1800 -7.1800 -4.3304 -4.3304 -3.4705 -3.4705 -3.4533 -3.4533 -2.0015 -2.0015 -1.5912 -1.5912 1.5991 1.5991 3.3695 3.3695 3.4165 3.4165 3.4504 3.4504 3.4815 3.4815 3.5809 3.5809 3.5957 3.5957 6.0444 6.0444 9.1457 9.1457 9.6268 9.6268 12.3403 12.3403 k = 0.0000 0.4571-0.0000 ( 3402 PWs) bands (ev): -19.6364 -19.6364 -13.2397 -13.2397 -11.9188 -11.9188 -11.4454 -11.4454 -7.1919 -7.1919 -4.3295 -4.3295 -3.4695 -3.4695 -3.4516 -3.4516 -2.0013 -2.0013 -1.5916 -1.5916 1.6679 1.6679 3.3678 3.3678 3.4127 3.4127 3.4470 3.4470 3.4786 3.4786 3.5790 3.5790 3.5936 3.5936 5.9692 5.9692 9.1409 9.1409 9.6225 9.6225 12.3690 12.3690 k = 0.0000 0.4714-0.0000 ( 3394 PWs) bands (ev): -19.6363 -19.6363 -13.2340 -13.2340 -11.9253 -11.9253 -11.4453 -11.4453 -7.2004 -7.2004 -4.3288 -4.3288 -3.4688 -3.4688 -3.4503 -3.4503 -2.0012 -2.0012 -1.5919 -1.5919 1.7186 1.7186 3.3669 3.3669 3.4101 3.4101 3.4445 3.4445 3.4766 3.4766 3.5776 3.5776 3.5921 3.5921 5.9136 5.9136 9.1375 9.1375 9.6195 9.6195 12.3897 12.3897 k = 0.0000 0.4857-0.0000 ( 3394 PWs) bands (ev): -19.6363 -19.6363 -13.2305 -13.2305 -11.9293 -11.9293 -11.4453 -11.4453 -7.2055 -7.2055 -4.3284 -4.3284 -3.4684 -3.4684 -3.4496 -3.4496 -2.0011 -2.0011 -1.5920 -1.5920 1.7497 1.7497 3.3665 3.3665 3.4085 3.4085 3.4431 3.4431 3.4753 3.4753 3.5768 3.5768 3.5912 3.5912 5.8794 5.8794 9.1355 9.1355 9.6176 9.6176 12.4022 12.4022 k = 0.0000 0.5000-0.0000 ( 3394 PWs) bands (ev): -19.6362 -19.6362 -13.2293 -13.2293 -11.9306 -11.9306 -11.4453 -11.4453 -7.2072 -7.2072 -4.3283 -4.3283 -3.4683 -3.4683 -3.4493 -3.4493 -2.0011 -2.0011 -1.5921 -1.5921 1.7601 1.7601 3.3663 3.3663 3.4079 3.4079 3.4426 3.4426 3.4749 3.4749 3.5765 3.5765 3.5909 3.5909 5.8679 5.8679 9.1348 9.1348 9.6170 9.6170 12.4064 12.4064 k = 0.0000 0.5000-0.0000 ( 3394 PWs) bands (ev): -19.6362 -19.6362 -13.2293 -13.2293 -11.9306 -11.9306 -11.4453 -11.4453 -7.2072 -7.2072 -4.3283 -4.3283 -3.4683 -3.4683 -3.4493 -3.4493 -2.0011 -2.0011 -1.5921 -1.5921 1.7601 1.7601 3.3663 3.3663 3.4079 3.4079 3.4426 3.4426 3.4749 3.4749 3.5765 3.5765 3.5909 3.5909 5.8679 5.8679 9.1348 9.1348 9.6170 9.6170 12.4064 12.4064 k = 0.0143 0.5000-0.0000 ( 3394 PWs) bands (ev): -19.6362 -19.6362 -13.2285 -13.2285 -11.9306 -11.9306 -11.4458 -11.4458 -7.2105 -7.2105 -4.3284 -4.3284 -3.4685 -3.4685 -3.4494 -3.4494 -1.9978 -1.9978 -1.5889 -1.5889 1.7607 1.7607 3.3651 3.3651 3.4012 3.4012 3.4349 3.4349 3.4888 3.4888 3.5768 3.5768 3.5914 3.5914 5.8667 5.8667 9.1312 9.1312 9.6133 9.6133 12.4086 12.4086 k = 0.0286 0.5000-0.0000 ( 3404 PWs) bands (ev): -19.6362 -19.6362 -13.2260 -13.2260 -11.9307 -11.9307 -11.4474 -11.4474 -7.2201 -7.2201 -4.3287 -4.3287 -3.4690 -3.4690 -3.4496 -3.4496 -1.9883 -1.9883 -1.5790 -1.5790 1.7625 1.7625 3.3611 3.3611 3.3823 3.3823 3.4281 3.4281 3.5135 3.5135 3.5769 3.5769 3.5935 3.5935 5.8634 5.8634 9.1202 9.1202 9.6024 9.6024 12.4152 12.4152 k = 0.0429 0.5000-0.0000 ( 3408 PWs) bands (ev): -19.6361 -19.6361 -13.2219 -13.2219 -11.9308 -11.9308 -11.4501 -11.4501 -7.2359 -7.2359 -4.3291 -4.3291 -3.4699 -3.4699 -3.4500 -3.4500 -1.9735 -1.9735 -1.5618 -1.5618 1.7654 1.7654 3.3521 3.3521 3.3602 3.3602 3.4242 3.4242 3.5402 3.5402 3.5754 3.5754 3.5986 3.5986 5.8577 5.8577 9.1014 9.1014 9.5850 9.5850 12.4260 12.4260 k = 0.0571 0.5000-0.0000 ( 3404 PWs) bands (ev): -19.6360 -19.6360 -13.2162 -13.2162 -11.9310 -11.9310 -11.4539 -11.4539 -7.2577 -7.2577 -4.3298 -4.3298 -3.4712 -3.4712 -3.4504 -3.4504 -1.9546 -1.9546 -1.5363 -1.5363 1.7695 1.7695 3.3278 3.3278 3.3495 3.3495 3.4209 3.4209 3.5667 3.5667 3.5727 3.5727 3.6067 3.6067 5.8499 5.8499 9.0742 9.0742 9.5621 9.5621 12.4412 12.4412 k = 0.0714 0.5000-0.0000 ( 3404 PWs) bands (ev): -19.6358 -19.6358 -13.2089 -13.2089 -11.9312 -11.9312 -11.4587 -11.4587 -7.2851 -7.2851 -4.3306 -4.3306 -3.4729 -3.4729 -3.4510 -3.4510 -1.9333 -1.9333 -1.5012 -1.5012 1.7748 1.7748 3.2996 3.2996 3.3401 3.3401 3.4173 3.4173 3.5661 3.5661 3.5956 3.5956 3.6174 3.6174 5.8399 5.8399 9.0374 9.0374 9.5351 9.5351 12.4604 12.4604 k = 0.0857 0.5000-0.0000 ( 3404 PWs) bands (ev): -19.6356 -19.6356 -13.2000 -13.2000 -11.9314 -11.9314 -11.4647 -11.4647 -7.3176 -7.3176 -4.3316 -4.3316 -3.4749 -3.4749 -3.4515 -3.4515 -1.9113 -1.9113 -1.4554 -1.4554 1.7812 1.7812 3.2707 3.2707 3.3297 3.3297 3.4132 3.4132 3.5595 3.5595 3.6219 3.6219 3.6310 3.6310 5.8279 5.8279 8.9902 8.9902 9.5055 9.5055 12.4837 12.4837 k = 0.1000 0.5000-0.0000 ( 3396 PWs) bands (ev): -19.6354 -19.6354 -13.1895 -13.1895 -11.9317 -11.9317 -11.4717 -11.4717 -7.3546 -7.3546 -4.3327 -4.3327 -3.4773 -3.4773 -3.4521 -3.4521 -1.8900 -1.8900 -1.3981 -1.3981 1.7887 1.7887 3.2414 3.2414 3.3184 3.3184 3.4086 3.4086 3.5515 3.5515 3.6408 3.6408 3.6538 3.6538 5.8138 5.8138 8.9317 8.9317 9.4746 9.4746 12.5108 12.5108 k = 0.1143 0.5000-0.0000 ( 3396 PWs) bands (ev): -19.6351 -19.6351 -13.1774 -13.1774 -11.9320 -11.9320 -11.4799 -11.4799 -7.3958 -7.3958 -4.3340 -4.3340 -3.4800 -3.4800 -3.4527 -3.4527 -1.8702 -1.8702 -1.3289 -1.3289 1.7974 1.7974 3.2117 3.2117 3.3063 3.3063 3.4035 3.4035 3.5424 3.5424 3.6563 3.6563 3.6814 3.6814 5.7977 5.7977 8.8613 8.8613 9.4438 9.4438 12.5416 12.5416 k = 0.1286 0.5000-0.0000 ( 3396 PWs) bands (ev): -19.6349 -19.6349 -13.1639 -13.1639 -11.9324 -11.9324 -11.4892 -11.4892 -7.4404 -7.4404 -4.3354 -4.3354 -3.4831 -3.4831 -3.4532 -3.4532 -1.8524 -1.8524 -1.2483 -1.2483 1.8071 1.8071 3.1817 3.1817 3.2936 3.2936 3.3978 3.3978 3.5322 3.5322 3.6722 3.6722 3.7095 3.7095 5.7798 5.7798 8.7791 8.7791 9.4137 9.4137 12.5757 12.5757 k = 0.1429 0.5000-0.0000 ( 3392 PWs) bands (ev): -19.6346 -19.6346 -13.1488 -13.1488 -11.9328 -11.9328 -11.4996 -11.4996 -7.4879 -7.4879 -4.3369 -4.3369 -3.4865 -3.4865 -3.4537 -3.4537 -1.8364 -1.8364 -1.1569 -1.1569 1.8178 1.8178 3.1515 3.1515 3.2802 3.2802 3.3917 3.3917 3.5211 3.5211 3.6890 3.6890 3.7378 3.7378 5.7601 5.7601 8.6853 8.6853 9.3849 9.3849 12.6128 12.6128 k = 0.1571 0.5000-0.0000 ( 3392 PWs) bands (ev): -19.6343 -19.6343 -13.1323 -13.1323 -11.9332 -11.9332 -11.5111 -11.5111 -7.5377 -7.5377 -4.3386 -4.3386 -3.4901 -3.4901 -3.4541 -3.4541 -1.8221 -1.8221 -1.0556 -1.0556 1.8295 1.8295 3.1212 3.1212 3.2664 3.2664 3.3851 3.3851 3.5091 3.5091 3.7066 3.7066 3.7661 3.7661 5.7387 5.7387 8.5807 8.5807 9.3575 9.3575 12.6527 12.6527 k = 0.1714 0.5000-0.0000 ( 3386 PWs) bands (ev): -19.6339 -19.6339 -13.1144 -13.1144 -11.9337 -11.9337 -11.5238 -11.5238 -7.5892 -7.5892 -4.3403 -4.3403 -3.4939 -3.4939 -3.4545 -3.4545 -1.8091 -1.8091 -0.9455 -0.9455 1.8423 1.8423 3.0906 3.0906 3.2519 3.2519 3.3782 3.3782 3.4963 3.4963 3.7250 3.7250 3.7945 3.7945 5.7159 5.7159 8.4660 8.4660 9.3314 9.3314 12.6950 12.6950 k = 0.1857 0.5000-0.0000 ( 3392 PWs) bands (ev): -19.6336 -19.6336 -13.0951 -13.0951 -11.9342 -11.9342 -11.5377 -11.5377 -7.6420 -7.6420 -4.3422 -4.3422 -3.4980 -3.4980 -3.4548 -3.4548 -1.7972 -1.7972 -0.8274 -0.8274 1.8560 1.8560 3.0599 3.0599 3.2369 3.2369 3.3709 3.3709 3.4829 3.4829 3.7441 3.7441 3.8229 3.8229 5.6915 5.6915 8.3424 8.3424 9.3065 9.3065 12.7391 12.7391 k = 0.2000 0.5000-0.0000 ( 3390 PWs) bands (ev): -19.6332 -19.6332 -13.0745 -13.0745 -11.9347 -11.9347 -11.5526 -11.5526 -7.6954 -7.6954 -4.3441 -4.3441 -3.5022 -3.5022 -3.4551 -3.4551 -1.7861 -1.7861 -0.7022 -0.7022 1.8705 1.8705 3.0291 3.0291 3.2214 3.2214 3.3634 3.3634 3.4689 3.4689 3.7641 3.7641 3.8512 3.8512 5.6659 5.6659 8.2107 8.2107 9.2827 9.2827 12.7846 12.7846 k = 0.2143 0.5000-0.0000 ( 3386 PWs) bands (ev): -19.6328 -19.6328 -13.0527 -13.0527 -11.9352 -11.9352 -11.5687 -11.5687 -7.7491 -7.7491 -4.3460 -4.3460 -3.5065 -3.5065 -3.4553 -3.4553 -1.7758 -1.7758 -0.5709 -0.5709 1.8860 1.8860 2.9982 2.9982 3.2051 3.2051 3.3556 3.3556 3.4544 3.4544 3.7849 3.7849 3.8795 3.8795 5.6392 5.6392 8.0719 8.0719 9.2599 9.2599 12.8311 12.8311 k = 0.2286 0.5000-0.0000 ( 3386 PWs) bands (ev): -19.6324 -19.6324 -13.0298 -13.0298 -11.9357 -11.9357 -11.5859 -11.5859 -7.8025 -7.8025 -4.3481 -4.3481 -3.5108 -3.5108 -3.4555 -3.4555 -1.7659 -1.7659 -0.4341 -0.4341 1.9022 1.9022 2.9673 2.9673 3.1881 3.1881 3.3477 3.3477 3.4396 3.4396 3.8066 3.8066 3.9076 3.9076 5.6114 5.6114 7.9270 7.9270 9.2381 9.2381 12.8780 12.8780 k = 0.2429 0.5000-0.0000 ( 3390 PWs) bands (ev): -19.6320 -19.6320 -13.0057 -13.0057 -11.9363 -11.9363 -11.6042 -11.6042 -7.8553 -7.8553 -4.3501 -4.3501 -3.5152 -3.5152 -3.4556 -3.4556 -1.7565 -1.7565 -0.2925 -0.2925 1.9193 1.9193 2.9363 2.9363 3.1703 3.1703 3.3398 3.3398 3.4247 3.4247 3.8294 3.8294 3.9357 3.9357 5.5827 5.5827 7.7768 7.7768 9.2171 9.2171 12.9248 12.9248 k = 0.2571 0.5000-0.0000 ( 3382 PWs) bands (ev): -19.6316 -19.6316 -12.9807 -12.9807 -11.9368 -11.9368 -11.6235 -11.6235 -7.9070 -7.9070 -4.3521 -4.3521 -3.5197 -3.5197 -3.4557 -3.4557 -1.7476 -1.7476 -0.1469 -0.1469 1.9370 1.9370 2.9054 2.9054 3.1515 3.1515 3.3317 3.3317 3.4096 3.4096 3.8532 3.8532 3.9634 3.9634 5.5532 5.5532 7.6223 7.6223 9.1970 9.1970 12.9710 12.9710 k = 0.2714 0.5000-0.0000 ( 3382 PWs) bands (ev): -19.6312 -19.6312 -12.9548 -12.9548 -11.9374 -11.9374 -11.6438 -11.6438 -7.9574 -7.9574 -4.3542 -4.3542 -3.5241 -3.5241 -3.4557 -3.4557 -1.7389 -1.7389 0.0020 0.0020 1.9554 1.9554 2.8745 2.8745 3.1316 3.1316 3.3238 3.3238 3.3945 3.3945 3.8783 3.8783 3.9909 3.9909 5.5231 5.5231 7.4642 7.4642 9.1779 9.1779 13.0162 13.0162 k = 0.2857 0.5000-0.0000 ( 3382 PWs) bands (ev): -19.6308 -19.6308 -12.9281 -12.9281 -11.9380 -11.9380 -11.6650 -11.6650 -8.0060 -8.0060 -4.3562 -4.3562 -3.5284 -3.5284 -3.4557 -3.4557 -1.7307 -1.7307 0.1536 0.1536 1.9744 1.9744 2.8436 2.8436 3.1105 3.1105 3.3159 3.3159 3.3796 3.3796 3.9048 3.9048 4.0180 4.0180 5.4925 5.4925 7.3035 7.3035 9.1596 9.1596 13.0599 13.0599 k = 0.3000 0.5000-0.0000 ( 3382 PWs) bands (ev): -19.6305 -19.6305 -12.9008 -12.9008 -11.9385 -11.9385 -11.6870 -11.6870 -8.0526 -8.0526 -4.3582 -4.3582 -3.5326 -3.5326 -3.4557 -3.4557 -1.7228 -1.7228 0.3072 0.3072 1.9940 1.9940 2.8129 2.8129 3.0878 3.0878 3.3082 3.3082 3.3650 3.3650 3.9328 3.9328 4.0447 4.0447 5.4615 5.4615 7.1412 7.1412 9.1424 9.1424 13.1018 13.1018 k = 0.3143 0.5000-0.0000 ( 3388 PWs) bands (ev): -19.6301 -19.6301 -12.8730 -12.8730 -11.9391 -11.9391 -11.7097 -11.7097 -8.0970 -8.0970 -4.3601 -4.3601 -3.5367 -3.5367 -3.4556 -3.4556 -1.7153 -1.7153 0.4622 0.4622 2.0140 2.0140 2.7823 2.7823 3.0634 3.0634 3.3008 3.3008 3.3508 3.3508 3.9626 3.9626 4.0707 4.0707 5.4302 5.4302 6.9781 6.9781 9.1261 9.1261 13.1417 13.1417 k = 0.3286 0.5000-0.0000 ( 3394 PWs) bands (ev): -19.6297 -19.6297 -12.8449 -12.8449 -11.9397 -11.9397 -11.7329 -11.7329 -8.1389 -8.1389 -4.3620 -4.3620 -3.5406 -3.5406 -3.4555 -3.4555 -1.7081 -1.7081 0.6178 0.6178 2.0344 2.0344 2.7518 2.7518 3.0372 3.0372 3.2936 3.2936 3.3371 3.3371 3.9945 3.9945 4.0961 4.0961 5.3987 5.3987 6.8153 6.8153 9.1108 9.1108 13.1792 13.1792 k = 0.3429 0.5000-0.0000 ( 3394 PWs) bands (ev): -19.6294 -19.6294 -12.8168 -12.8168 -11.9402 -11.9402 -11.7565 -11.7565 -8.1781 -8.1781 -4.3638 -4.3638 -3.5443 -3.5443 -3.4554 -3.4554 -1.7014 -1.7014 0.7732 0.7732 2.0550 2.0550 2.7215 2.7215 3.0088 3.0088 3.2868 3.2868 3.3240 3.3240 4.0286 4.0286 4.1206 4.1206 5.3669 5.3669 6.6539 6.6539 9.0966 9.0966 13.2143 13.2143 k = 0.3571 0.5000-0.0000 ( 3398 PWs) bands (ev): -19.6291 -19.6291 -12.7888 -12.7888 -11.9408 -11.9408 -11.7801 -11.7801 -8.2144 -8.2144 -4.3655 -4.3655 -3.5478 -3.5478 -3.4553 -3.4553 -1.6951 -1.6951 0.9277 0.9277 2.0758 2.0758 2.6912 2.6912 2.9780 2.9780 3.2803 3.2803 3.3117 3.3117 4.0653 4.0653 4.1441 4.1441 5.3348 5.3348 6.4953 6.4953 9.0835 9.0835 13.2467 13.2467 k = 0.3714 0.5000-0.0000 ( 3388 PWs) bands (ev): -19.6288 -19.6288 -12.7613 -12.7613 -11.9414 -11.9414 -11.8036 -11.8036 -8.2477 -8.2477 -4.3671 -4.3671 -3.5511 -3.5511 -3.4552 -3.4552 -1.6893 -1.6893 1.0805 1.0805 2.0966 2.0966 2.6611 2.6611 2.9446 2.9446 3.2744 3.2744 3.3002 3.3002 4.1049 4.1049 4.1664 4.1664 5.3023 5.3023 6.3408 6.3408 9.0716 9.0716 13.2763 13.2763 k = 0.3857 0.5000-0.0000 ( 3392 PWs) bands (ev): -19.6285 -19.6285 -12.7346 -12.7346 -11.9421 -11.9421 -11.8266 -11.8266 -8.2778 -8.2778 -4.3685 -4.3685 -3.5540 -3.5540 -3.4551 -3.4551 -1.6840 -1.6840 1.2306 1.2306 2.1173 2.1173 2.6308 2.6308 2.9084 2.9084 3.2689 3.2689 3.2896 3.2896 4.1475 4.1475 4.1874 4.1874 5.2688 5.2688 6.1924 6.1924 9.0608 9.0608 13.3030 13.3030 k = 0.4000 0.5000-0.0000 ( 3396 PWs) bands (ev): -19.6283 -19.6283 -12.7090 -12.7090 -11.9429 -11.9429 -11.8486 -11.8486 -8.3046 -8.3046 -4.3698 -4.3698 -3.5567 -3.5567 -3.4549 -3.4549 -1.6793 -1.6793 1.3769 1.3769 2.1375 2.1375 2.6002 2.6002 2.8697 2.8697 3.2639 3.2639 3.2800 3.2800 4.1930 4.1930 4.2071 4.2071 5.2339 5.2339 6.0523 6.0523 9.0512 9.0512 13.3268 13.3268 k = 0.4143 0.5000-0.0000 ( 3392 PWs) bands (ev): -19.6280 -19.6280 -12.6852 -12.6852 -11.9438 -11.9438 -11.8692 -11.8692 -8.3280 -8.3280 -4.3710 -4.3710 -3.5591 -3.5591 -3.4548 -3.4548 -1.6751 -1.6751 1.5185 1.5185 2.1570 2.1570 2.5687 2.5687 2.8286 2.8286 3.2595 3.2595 3.2716 3.2716 4.2234 4.2234 4.2434 4.2434 5.1966 5.1966 5.9233 5.9233 9.0428 9.0428 13.3475 13.3475 k = 0.4286 0.5000-0.0000 ( 3392 PWs) bands (ev): -19.6279 -19.6279 -12.6634 -12.6634 -11.9451 -11.9451 -11.8876 -11.8876 -8.3479 -8.3479 -4.3720 -4.3720 -3.5611 -3.5611 -3.4547 -3.4547 -1.6715 -1.6715 1.6541 1.6541 2.1755 2.1755 2.5355 2.5355 2.7863 2.7863 3.2557 3.2557 3.2644 3.2644 4.2390 4.2390 4.2952 4.2952 5.1560 5.1560 5.8085 5.8085 9.0357 9.0357 13.3652 13.3652 k = 0.4429 0.5000-0.0000 ( 3388 PWs) bands (ev): -19.6277 -19.6277 -12.6445 -12.6445 -11.9470 -11.9470 -11.9031 -11.9031 -8.3644 -8.3644 -4.3728 -4.3728 -3.5628 -3.5628 -3.4546 -3.4546 -1.6685 -1.6685 1.7821 1.7821 2.1923 2.1923 2.4991 2.4991 2.7447 2.7447 3.2525 3.2525 3.2584 3.2584 4.2520 4.2520 4.3490 4.3490 5.1113 5.1113 5.7116 5.7116 9.0299 9.0299 13.3797 13.3797 k = 0.4571 0.5000-0.0000 ( 3376 PWs) bands (ev): -19.6276 -19.6276 -12.6288 -12.6288 -11.9496 -11.9496 -11.9148 -11.9148 -8.3772 -8.3772 -4.3734 -4.3734 -3.5641 -3.5641 -3.4546 -3.4546 -1.6662 -1.6662 1.9006 1.9006 2.2068 2.2068 2.4576 2.4576 2.7068 2.7068 3.2499 3.2499 3.2538 3.2538 4.2624 4.2624 4.4026 4.4026 5.0636 5.0636 5.6355 5.6355 9.0253 9.0253 13.3910 13.3911 k = 0.4714 0.5000-0.0000 ( 3386 PWs) bands (ev): -19.6275 -19.6275 -12.6172 -12.6172 -11.9529 -11.9529 -11.9223 -11.9223 -8.3863 -8.3863 -4.3739 -4.3739 -3.5650 -3.5650 -3.4545 -3.4545 -1.6645 -1.6645 2.0062 2.0062 2.2187 2.2187 2.4099 2.4099 2.6764 2.6764 3.2478 3.2478 3.2507 3.2507 4.2700 4.2700 4.4514 4.4514 5.0172 5.0172 5.5816 5.5816 9.0220 9.0220 13.3992 13.3992 k = 0.4857 0.5000-0.0000 ( 3388 PWs) bands (ev): -19.6274 -19.6274 -12.6099 -12.6099 -11.9558 -11.9558 -11.9261 -11.9261 -8.3919 -8.3919 -4.3742 -4.3742 -3.5656 -3.5656 -3.4545 -3.4545 -1.6635 -1.6635 2.0901 2.0901 2.2276 2.2276 2.3606 2.3606 2.6568 2.6568 3.2464 3.2464 3.2490 3.2490 4.2746 4.2746 4.4878 4.4878 4.9812 4.9812 5.5500 5.5500 9.0201 9.0201 13.4040 13.4040 k = 0.5000 0.5000-0.0000 ( 3388 PWs) bands (ev): -19.6274 -19.6274 -12.6075 -12.6075 -11.9569 -11.9569 -11.9273 -11.9273 -8.3937 -8.3937 -4.3743 -4.3743 -3.5658 -3.5658 -3.4545 -3.4545 -1.6631 -1.6631 2.1269 2.1269 2.2324 2.2324 2.3338 2.3338 2.6501 2.6501 3.2459 3.2459 3.2485 3.2485 4.2761 4.2761 4.5017 4.5017 4.9671 4.9671 5.5396 5.5396 9.0194 9.0194 13.4057 13.4057 k = 0.5000 0.5000-0.0000 ( 3388 PWs) bands (ev): -19.6274 -19.6274 -12.6075 -12.6075 -11.9569 -11.9569 -11.9273 -11.9273 -8.3937 -8.3937 -4.3743 -4.3743 -3.5658 -3.5658 -3.4545 -3.4545 -1.6631 -1.6631 2.1269 2.1269 2.2324 2.2324 2.3338 2.3338 2.6501 2.6501 3.2459 3.2459 3.2485 3.2485 4.2761 4.2761 4.5017 4.5017 4.9671 4.9671 5.5396 5.5396 9.0194 9.0194 13.4057 13.4057 k = 0.4900 0.4900-0.0000 ( 3388 PWs) bands (ev): -19.6274 -19.6274 -12.6099 -12.6099 -11.9558 -11.9558 -11.9262 -11.9262 -8.3919 -8.3919 -4.3742 -4.3742 -3.5656 -3.5656 -3.4545 -3.4545 -1.6635 -1.6635 2.0911 2.0911 2.2276 2.2276 2.3596 2.3596 2.6569 2.6569 3.2464 3.2464 3.2490 3.2490 4.2746 4.2746 4.4880 4.4880 4.9810 4.9810 5.5497 5.5497 9.0201 9.0201 13.4040 13.4040 k = 0.4800 0.4800-0.0000 ( 3382 PWs) bands (ev): -19.6275 -19.6275 -12.6170 -12.6170 -11.9526 -11.9526 -11.9228 -11.9228 -8.3865 -8.3865 -4.3739 -4.3739 -3.5651 -3.5651 -3.4545 -3.4545 -1.6644 -1.6644 2.0114 2.0114 2.2176 2.2176 2.4033 2.4033 2.6792 2.6792 3.2479 3.2479 3.2506 3.2506 4.2702 4.2702 4.4514 4.4514 5.0186 5.0186 5.5796 5.5796 9.0220 9.0220 13.3989 13.3989 k = 0.4700 0.4700-0.0000 ( 3390 PWs) bands (ev): -19.6276 -19.6276 -12.6286 -12.6286 -11.9480 -11.9480 -11.9167 -11.9167 -8.3775 -8.3775 -4.3735 -4.3735 -3.5641 -3.5641 -3.4546 -3.4546 -1.6661 -1.6661 1.9144 1.9144 2.2020 2.2020 2.4366 2.4366 2.7192 2.7192 3.2501 3.2501 3.2534 3.2534 4.2630 4.2630 4.4006 4.4006 5.0719 5.0719 5.6280 5.6280 9.0252 9.0252 13.3896 13.3896 k = 0.4600 0.4600-0.0000 ( 3394 PWs) bands (ev): -19.6277 -19.6277 -12.6442 -12.6442 -11.9426 -11.9426 -11.9077 -11.9077 -8.3649 -8.3649 -4.3728 -4.3728 -3.5629 -3.5629 -3.4546 -3.4546 -1.6684 -1.6684 1.8092 1.8092 2.1787 2.1787 2.4559 2.4559 2.7741 2.7741 3.2531 3.2531 3.2575 3.2575 4.2534 4.2534 4.3429 4.3429 5.1351 5.1351 5.6929 5.6929 9.0297 9.0297 13.3756 13.3756 k = 0.4500 0.4500-0.0000 ( 3394 PWs) bands (ev): -19.6279 -19.6279 -12.6634 -12.6634 -11.9368 -11.9368 -11.8958 -11.8958 -8.3488 -8.3488 -4.3721 -4.3721 -3.5613 -3.5613 -3.4548 -3.4548 -1.6713 -1.6713 1.6990 1.6990 2.1459 2.1459 2.4666 2.4666 2.8370 2.8370 3.2568 3.2568 3.2628 3.2628 4.2418 4.2418 4.2829 4.2829 5.2053 5.2053 5.7718 5.7718 9.0354 9.0354 13.3567 13.3567 k = 0.4400 0.4400-0.0000 ( 3384 PWs) bands (ev): -19.6280 -19.6280 -12.6857 -12.6857 -11.9307 -11.9307 -11.8815 -11.8815 -8.3291 -8.3291 -4.3711 -4.3711 -3.5593 -3.5593 -3.4549 -3.4549 -1.6747 -1.6747 1.5857 1.5857 2.1028 2.1028 2.4745 2.4745 2.9024 2.9024 3.2613 3.2613 3.2694 3.2694 4.2227 4.2227 4.2290 4.2290 5.2812 5.2812 5.8623 5.8623 9.0424 9.0424 13.3328 13.3328 k = 0.4300 0.4300-0.0000 ( 3396 PWs) bands (ev): -19.6283 -19.6283 -12.7105 -12.7105 -11.9242 -11.9242 -11.8654 -11.8654 -8.3060 -8.3060 -4.3701 -4.3701 -3.5571 -3.5571 -3.4551 -3.4551 -1.6788 -1.6788 1.4701 1.4701 2.0490 2.0490 2.4828 2.4828 2.9670 2.9670 3.2664 3.2664 3.2770 3.2770 4.1649 4.1649 4.2143 4.2143 5.3627 5.3627 5.9621 5.9621 9.0507 9.0507 13.3038 13.3038 k = 0.4200 0.4200-0.0000 ( 3396 PWs) bands (ev): -19.6285 -19.6285 -12.7375 -12.7375 -11.9172 -11.9172 -11.8479 -11.8479 -8.2794 -8.2794 -4.3689 -4.3689 -3.5547 -3.5547 -3.4553 -3.4553 -1.6833 -1.6833 1.3531 1.3531 1.9851 1.9851 2.4932 2.4932 3.0289 3.0289 3.2723 3.2723 3.2857 3.2857 4.1094 4.1094 4.1989 4.1989 5.4495 5.4495 6.0691 6.0691 9.0602 9.0602 13.2698 13.2698 k = 0.4100 0.4100-0.0000 ( 3390 PWs) bands (ev): -19.6288 -19.6288 -12.7662 -12.7662 -11.9095 -11.9095 -11.8296 -11.8296 -8.2495 -8.2495 -4.3677 -4.3677 -3.5520 -3.5520 -3.4556 -3.4556 -1.6883 -1.6883 1.2351 1.2351 1.9120 1.9120 2.5062 2.5062 3.0871 3.0871 3.2789 3.2789 3.2955 3.2955 4.0570 4.0570 4.1829 4.1829 5.5418 5.5418 6.1818 6.1818 9.0709 9.0709 13.2307 13.2307 k = 0.4000 0.4000-0.0000 ( 3391 PWs) bands (ev): -19.6291 -19.6291 -12.7962 -12.7962 -11.9013 -11.9013 -11.8107 -11.8107 -8.2163 -8.2163 -4.3664 -4.3664 -3.5492 -3.5492 -3.4559 -3.4559 -1.6938 -1.6938 1.1167 1.1167 1.8308 1.8308 2.5220 2.5220 3.1414 3.1414 3.2862 3.2862 3.3061 3.3061 4.0077 4.0077 4.1664 4.1664 5.6392 5.6392 6.2988 6.2988 9.0828 9.0828 13.1866 13.1866 k = 0.3900 0.3900-0.0000 ( 3391 PWs) bands (ev): -19.6295 -19.6295 -12.8273 -12.8273 -11.8923 -11.8923 -11.7916 -11.7916 -8.1798 -8.1798 -4.3650 -4.3650 -3.5463 -3.5463 -3.4562 -3.4562 -1.6996 -1.6996 0.9981 0.9981 1.7424 1.7424 2.5403 2.5403 3.1915 3.1915 3.2942 3.2942 3.3176 3.3176 3.9616 3.9616 4.1495 4.1495 5.7416 5.7416 6.4191 6.4191 9.0958 9.0958 13.1376 13.1376 k = 0.3800 0.3800-0.0000 ( 3397 PWs) bands (ev): -19.6299 -19.6299 -12.8592 -12.8592 -11.8827 -11.8827 -11.7726 -11.7726 -8.1402 -8.1402 -4.3637 -4.3637 -3.5432 -3.5432 -3.4567 -3.4567 -1.7058 -1.7058 0.8798 0.8798 1.6480 1.6480 2.5611 2.5611 3.2375 3.2375 3.3028 3.3028 3.3299 3.3299 3.9187 3.9187 4.1324 4.1324 5.8486 5.8486 6.5419 6.5419 9.1101 9.1101 13.0838 13.0838 k = 0.3700 0.3700-0.0000 ( 3393 PWs) bands (ev): -19.6303 -19.6303 -12.8917 -12.8917 -11.8725 -11.8725 -11.7538 -11.7538 -8.0975 -8.0975 -4.3623 -4.3623 -3.5402 -3.5402 -3.4571 -3.4571 -1.7123 -1.7123 0.7621 0.7621 1.5485 1.5485 2.5842 2.5842 3.2793 3.2793 3.3121 3.3121 3.3431 3.3431 3.8789 3.8789 4.1152 4.1152 5.9597 5.9597 6.6666 6.6666 9.1255 9.1255 13.0253 13.0253 k = 0.3600 0.3600-0.0000 ( 3389 PWs) bands (ev): -19.6307 -19.6307 -12.9245 -12.9245 -11.8616 -11.8616 -11.7353 -11.7353 -8.0519 -8.0519 -4.3610 -4.3610 -3.5372 -3.5372 -3.4577 -3.4577 -1.7190 -1.7190 0.6451 0.6451 1.4446 1.4446 2.6094 2.6094 3.3169 3.3169 3.3222 3.3222 3.3572 3.3572 3.8419 3.8419 4.0980 4.0980 6.0745 6.0745 6.7924 6.7924 9.1420 9.1420 12.9623 12.9623 k = 0.3500 0.3500-0.0000 ( 3395 PWs) bands (ev): -19.6312 -19.6312 -12.9575 -12.9575 -11.8501 -11.8501 -11.7173 -11.7173 -8.0034 -8.0034 -4.3598 -4.3598 -3.5342 -3.5342 -3.4583 -3.4583 -1.7259 -1.7259 0.5293 0.5293 1.3372 1.3372 2.6367 2.6367 3.3322 3.3322 3.3507 3.3507 3.3729 3.3729 3.8077 3.8077 4.0808 4.0808 6.1925 6.1925 6.9190 6.9190 9.1596 9.1596 12.8953 12.8953 k = 0.3400 0.3400-0.0000 ( 3391 PWs) bands (ev): -19.6317 -19.6317 -12.9905 -12.9905 -11.8381 -11.8381 -11.6999 -11.6999 -7.9522 -7.9522 -4.3586 -4.3586 -3.5314 -3.5314 -3.4590 -3.4590 -1.7330 -1.7330 0.4147 0.4147 1.2269 1.2269 2.6657 2.6657 3.3432 3.3432 3.3767 3.3767 3.3931 3.3931 3.7762 3.7762 4.0636 4.0636 6.3132 6.3132 7.0460 7.0460 9.1782 9.1782 12.8244 12.8244 k = 0.3300 0.3300-0.0000 ( 3391 PWs) bands (ev): -19.6322 -19.6322 -13.0234 -13.0234 -11.8255 -11.8255 -11.6830 -11.6830 -7.8983 -7.8983 -4.3576 -4.3576 -3.5288 -3.5288 -3.4598 -3.4598 -1.7402 -1.7402 0.3016 0.3016 1.1143 1.1143 2.6965 2.6965 3.3546 3.3546 3.3952 3.3952 3.4184 3.4184 3.7472 3.7472 4.0466 4.0466 6.4361 6.4361 7.1731 7.1731 9.1979 9.1979 12.7501 12.7501 k = 0.3200 0.3200-0.0000 ( 3403 PWs) bands (ev): -19.6328 -19.6328 -13.0561 -13.0561 -11.8124 -11.8124 -11.6669 -11.6669 -7.8420 -7.8420 -4.3567 -4.3567 -3.5265 -3.5265 -3.4606 -3.4606 -1.7475 -1.7475 0.1902 0.1902 0.9999 0.9999 2.7289 2.7289 3.3665 3.3665 3.4113 3.4113 3.4436 3.4436 3.7207 3.7207 4.0297 4.0297 6.5606 6.5606 7.2998 7.2998 9.2186 9.2186 12.6727 12.6727 k = 0.3100 0.3100-0.0000 ( 3409 PWs) bands (ev): -19.6333 -19.6333 -13.0884 -13.0884 -11.7989 -11.7989 -11.6514 -11.6514 -7.7833 -7.7833 -4.3560 -4.3560 -3.5244 -3.5244 -3.4615 -3.4615 -1.7549 -1.7549 0.0807 0.0807 0.8842 0.8842 2.7627 2.7627 3.3788 3.3788 3.4270 3.4270 3.4672 3.4672 3.6967 3.6967 4.0129 4.0129 6.6863 6.6863 7.4261 7.4261 9.2403 9.2403 12.5928 12.5928 k = 0.3000 0.3000-0.0000 ( 3405 PWs) bands (ev): -19.6339 -19.6339 -13.1203 -13.1203 -11.7849 -11.7849 -11.6366 -11.6366 -7.7223 -7.7223 -4.3554 -4.3554 -3.5227 -3.5227 -3.4626 -3.4626 -1.7624 -1.7624 -0.0267 -0.0267 0.7677 0.7677 2.7979 2.7979 3.3915 3.3915 3.4425 3.4425 3.4889 3.4889 3.6750 3.6750 3.9964 3.9964 6.8128 6.8128 7.5516 7.5516 9.2629 9.2629 12.5106 12.5106 k = 0.2900 0.2900-0.0000 ( 3407 PWs) bands (ev): -19.6345 -19.6345 -13.1518 -13.1518 -11.7706 -11.7706 -11.6225 -11.6225 -7.6593 -7.6593 -4.3551 -4.3551 -3.5214 -3.5214 -3.4637 -3.4637 -1.7699 -1.7699 -0.1319 -0.1319 0.6506 0.6506 2.8343 2.8343 3.4045 3.4045 3.4580 3.4580 3.5088 3.5088 3.6557 3.6557 3.9800 3.9800 6.9395 6.9395 7.6762 7.6762 9.2864 9.2864 12.4266 12.4266 k = 0.2800 0.2800-0.0000 ( 3393 PWs) bands (ev): -19.6351 -19.6351 -13.1826 -13.1826 -11.7560 -11.7560 -11.6091 -11.6091 -7.5943 -7.5943 -4.3549 -4.3549 -3.5204 -3.5204 -3.4649 -3.4649 -1.7774 -1.7774 -0.2346 -0.2346 0.5335 0.5335 2.8718 2.8718 3.4178 3.4178 3.4734 3.4734 3.5271 3.5271 3.6388 3.6388 3.9639 3.9639 7.0660 7.0660 7.7996 7.7996 9.3108 9.3108 12.3412 12.3412 k = 0.2700 0.2700-0.0000 ( 3389 PWs) bands (ev): -19.6357 -19.6357 -13.2127 -13.2127 -11.7410 -11.7410 -11.5965 -11.5965 -7.5276 -7.5276 -4.3550 -4.3550 -3.5199 -3.5199 -3.4663 -3.4663 -1.7851 -1.7851 -0.3347 -0.3347 0.4165 0.4165 2.9102 2.9102 3.4314 3.4314 3.4886 3.4886 3.5438 3.5438 3.6242 3.6242 3.9481 3.9481 7.1919 7.1919 7.9216 7.9216 9.3361 9.3361 12.2547 12.2547 k = 0.2600 0.2600-0.0000 ( 3393 PWs) bands (ev): -19.6364 -19.6364 -13.2422 -13.2422 -11.7259 -11.7259 -11.5845 -11.5845 -7.4593 -7.4593 -4.3553 -4.3553 -3.5197 -3.5197 -3.4679 -3.4679 -1.7928 -1.7928 -0.4321 -0.4321 0.3000 0.3000 2.9495 2.9495 3.4451 3.4451 3.5036 3.5036 3.5590 3.5590 3.6120 3.6120 3.9326 3.9326 7.3167 7.3167 8.0422 8.0422 9.3621 9.3621 12.1674 12.1674 k = 0.2500 0.2500-0.0000 ( 3393 PWs) bands (ev): -19.6370 -19.6370 -13.2708 -13.2708 -11.7106 -11.7106 -11.5732 -11.5732 -7.3896 -7.3896 -4.3558 -4.3558 -3.5200 -3.5200 -3.4697 -3.4697 -1.8007 -1.8007 -0.5265 -0.5265 0.1844 0.1844 2.9894 2.9894 3.4589 3.4589 3.5182 3.5182 3.5728 3.5728 3.6023 3.6023 3.9174 3.9174 7.4400 7.4400 8.1612 8.1612 9.3889 9.3889 12.0798 12.0798 k = 0.2400 0.2400-0.0000 ( 3389 PWs) bands (ev): -19.6377 -19.6377 -13.2986 -13.2986 -11.6952 -11.6952 -11.5625 -11.5625 -7.3186 -7.3186 -4.3566 -4.3566 -3.5207 -3.5207 -3.4717 -3.4717 -1.8088 -1.8088 -0.6179 -0.6179 0.0698 0.0698 3.0299 3.0299 3.4729 3.4729 3.5325 3.5325 3.5841 3.5841 3.5964 3.5964 3.9025 3.9025 7.5614 7.5614 8.2783 8.2783 9.4164 9.4164 11.9921 11.9921 k = 0.2300 0.2300-0.0000 ( 3401 PWs) bands (ev): -19.6384 -19.6384 -13.3256 -13.3256 -11.6798 -11.6798 -11.5525 -11.5525 -7.2467 -7.2467 -4.3576 -4.3576 -3.5218 -3.5218 -3.4739 -3.4739 -1.8172 -1.8172 -0.7059 -0.7059 -0.0434 -0.0434 3.0707 3.0707 3.4868 3.4868 3.5461 3.5461 3.5859 3.5859 3.6012 3.6012 3.8880 3.8880 7.6805 7.6805 8.3936 8.3936 9.4446 9.4446 11.9046 11.9046 k = 0.2200 0.2200-0.0000 ( 3397 PWs) bands (ev): -19.6390 -19.6390 -13.3517 -13.3517 -11.6644 -11.6644 -11.5430 -11.5430 -7.1739 -7.1739 -4.3589 -4.3589 -3.5231 -3.5231 -3.4765 -3.4765 -1.8260 -1.8260 -0.7905 -0.7905 -0.1550 -0.1550 3.1117 3.1117 3.5007 3.5007 3.5587 3.5587 3.5842 3.5842 3.6115 3.6115 3.8740 3.8740 7.7968 7.7968 8.5067 8.5067 9.4735 9.4735 11.8176 11.8176 k = 0.2100 0.2100-0.0000 ( 3397 PWs) bands (ev): -19.6397 -19.6397 -13.3768 -13.3768 -11.6490 -11.6490 -11.5342 -11.5342 -7.1004 -7.1004 -4.3604 -4.3604 -3.5249 -3.5249 -3.4794 -3.4794 -1.8352 -1.8352 -0.8714 -0.8714 -0.2646 -0.2646 3.1528 3.1528 3.5146 3.5146 3.5686 3.5686 3.5860 3.5860 3.6217 3.6217 3.8603 3.8603 7.9100 7.9100 8.6177 8.6177 9.5030 9.5030 11.7314 11.7314 k = 0.2000 0.2000-0.0000 ( 3397 PWs) bands (ev): -19.6403 -19.6403 -13.4009 -13.4009 -11.6338 -11.6338 -11.5259 -11.5259 -7.0267 -7.0267 -4.3621 -4.3621 -3.5268 -3.5268 -3.4825 -3.4825 -1.8451 -1.8451 -0.9484 -0.9484 -0.3719 -0.3719 3.1938 3.1938 3.5282 3.5282 3.5741 3.5741 3.5933 3.5933 3.6313 3.6313 3.8472 3.8472 8.0198 8.0198 8.7263 8.7263 9.5330 9.5330 11.6462 11.6462 k = 0.1900 0.1900-0.0000 ( 3397 PWs) bands (ev): -19.6410 -19.6410 -13.4240 -13.4240 -11.6188 -11.6188 -11.5181 -11.5181 -6.9527 -6.9527 -4.3640 -4.3640 -3.5290 -3.5290 -3.4861 -3.4861 -1.8558 -1.8558 -1.0214 -1.0214 -0.4768 -0.4768 3.2344 3.2344 3.5417 3.5417 3.5776 3.5776 3.6038 3.6038 3.6404 3.6404 3.8346 3.8346 8.1257 8.1257 8.8323 8.8323 9.5636 9.5636 11.5624 11.5624 k = 0.1800 0.1800-0.0000 ( 3405 PWs) bands (ev): -19.6416 -19.6416 -13.4460 -13.4460 -11.6041 -11.6041 -11.5109 -11.5109 -6.8790 -6.8790 -4.3662 -4.3662 -3.5315 -3.5315 -3.4900 -3.4900 -1.8676 -1.8676 -1.0900 -1.0900 -0.5787 -0.5787 3.2745 3.2745 3.5549 3.5549 3.5815 3.5815 3.6149 3.6149 3.6488 3.6488 3.8225 3.8225 8.2274 8.2274 8.9357 8.9357 9.5946 9.5946 11.4801 11.4801 k = 0.1700 0.1700-0.0000 ( 3389 PWs) bands (ev): -19.6422 -19.6422 -13.4670 -13.4670 -11.5897 -11.5897 -11.5041 -11.5041 -6.8056 -6.8056 -4.3685 -4.3685 -3.5340 -3.5340 -3.4942 -3.4942 -1.8805 -1.8805 -1.1541 -1.1541 -0.6775 -0.6775 3.3140 3.3140 3.5677 3.5677 3.5865 3.5865 3.6259 3.6259 3.6567 3.6567 3.8110 3.8110 8.3246 8.3246 9.0362 9.0362 9.6260 9.6260 11.3997 11.3997 k = 0.1600 0.1600-0.0000 ( 3389 PWs) bands (ev): -19.6428 -19.6428 -13.4868 -13.4868 -11.5757 -11.5757 -11.4978 -11.4978 -6.7330 -6.7330 -4.3709 -4.3709 -3.5367 -3.5367 -3.4987 -3.4987 -1.8948 -1.8948 -1.2134 -1.2134 -0.7728 -0.7728 3.3526 3.3526 3.5801 3.5801 3.5925 3.5925 3.6365 3.6365 3.6641 3.6641 3.8001 3.8001 8.4169 8.4169 9.1336 9.1336 9.6577 9.6577 11.3214 11.3214 k = 0.1500 0.1500-0.0000 ( 3389 PWs) bands (ev): -19.6434 -19.6434 -13.5056 -13.5056 -11.5622 -11.5622 -11.4920 -11.4920 -6.6614 -6.6614 -4.3736 -4.3736 -3.5395 -3.5395 -3.5036 -3.5036 -1.9108 -1.9108 -1.2678 -1.2678 -0.8641 -0.8641 3.3901 3.3901 3.5920 3.5920 3.5997 3.5997 3.6465 3.6465 3.6710 3.6710 3.7899 3.7899 8.5043 8.5043 9.2277 9.2277 9.6895 9.6895 11.2454 11.2454 k = 0.1400 0.1400-0.0000 ( 3389 PWs) bands (ev): -19.6440 -19.6440 -13.5232 -13.5232 -11.5492 -11.5492 -11.4867 -11.4867 -6.5912 -6.5912 -4.3763 -4.3763 -3.5423 -3.5423 -3.5087 -3.5087 -1.9284 -1.9284 -1.3170 -1.3170 -0.9513 -0.9513 3.4262 3.4262 3.6031 3.6031 3.6079 3.6079 3.6560 3.6560 3.6773 3.6773 3.7804 3.7804 8.5864 8.5864 9.3181 9.3181 9.7214 9.7214 11.1721 11.1721 k = 0.1300 0.1300-0.0000 ( 3385 PWs) bands (ev): -19.6445 -19.6445 -13.5397 -13.5397 -11.5368 -11.5368 -11.4817 -11.4817 -6.5227 -6.5227 -4.3792 -4.3792 -3.5452 -3.5452 -3.5141 -3.5141 -1.9479 -1.9479 -1.3610 -1.3610 -1.0338 -1.0338 3.4609 3.4609 3.6133 3.6133 3.6172 3.6172 3.6650 3.6650 3.6831 3.6831 3.7717 3.7717 8.6630 8.6630 9.4047 9.4047 9.7533 9.7533 11.1016 11.1016 k = 0.1200 0.1200-0.0000 ( 3377 PWs) bands (ev): -19.6450 -19.6450 -13.5550 -13.5550 -11.5250 -11.5250 -11.4772 -11.4772 -6.4565 -6.4565 -4.3821 -4.3821 -3.5480 -3.5480 -3.5196 -3.5196 -1.9691 -1.9691 -1.3998 -1.3998 -1.1114 -1.1114 3.4939 3.4939 3.6227 3.6227 3.6269 3.6269 3.6734 3.6734 3.6883 3.6883 3.7640 3.7640 8.7341 8.7341 9.4872 9.4872 9.7848 9.7848 11.0343 11.0343 k = 0.1100 0.1100-0.0000 ( 3381 PWs) bands (ev): -19.6455 -19.6455 -13.5692 -13.5692 -11.5140 -11.5140 -11.4730 -11.4730 -6.3928 -6.3928 -4.3850 -4.3850 -3.5508 -3.5508 -3.5253 -3.5253 -1.9918 -1.9918 -1.4336 -1.4336 -1.1836 -1.1836 3.5248 3.5248 3.6319 3.6319 3.6364 3.6364 3.6812 3.6812 3.6930 3.6930 3.7572 3.7572 8.7994 8.7994 9.5652 9.5652 9.8158 9.8158 10.9704 10.9704 k = 0.1000 0.1000-0.0000 ( 3385 PWs) bands (ev): -19.6460 -19.6460 -13.5821 -13.5821 -11.5037 -11.5037 -11.4693 -11.4693 -6.3323 -6.3323 -4.3879 -4.3879 -3.5534 -3.5534 -3.5310 -3.5310 -2.0157 -2.0157 -1.4625 -1.4625 -1.2503 -1.2503 3.5536 3.5536 3.6408 3.6408 3.6454 3.6454 3.6882 3.6882 3.6972 3.6972 3.7516 3.7516 8.8590 8.8590 9.6383 9.6383 9.8461 9.8461 10.9101 10.9101 k = 0.0900 0.0900-0.0000 ( 3377 PWs) bands (ev): -19.6464 -19.6464 -13.5938 -13.5938 -11.4942 -11.4942 -11.4659 -11.4659 -6.2752 -6.2752 -4.3908 -4.3908 -3.5559 -3.5559 -3.5367 -3.5367 -2.0402 -2.0402 -1.4870 -1.4870 -1.3110 -1.3110 3.5800 3.5800 3.6494 3.6494 3.6537 3.6537 3.6940 3.6940 3.7014 3.7014 3.7473 3.7473 8.9128 8.9128 9.7064 9.7064 9.8753 9.8753 10.8537 10.8537 k = 0.0800 0.0800-0.0000 ( 3373 PWs) bands (ev): -19.6468 -19.6468 -13.6044 -13.6044 -11.4856 -11.4856 -11.4629 -11.4629 -6.2223 -6.2223 -4.3936 -4.3936 -3.5583 -3.5583 -3.5422 -3.5422 -2.0648 -2.0648 -1.5075 -1.5075 -1.3656 -1.3656 3.6038 3.6038 3.6574 3.6574 3.6612 3.6612 3.6973 3.6973 3.7067 3.7067 3.7444 3.7444 8.9608 8.9608 9.7691 9.7691 9.9030 9.9030 10.8015 10.8015 k = 0.0700 0.0700-0.0000 ( 3379 PWs) bands (ev): -19.6471 -19.6471 -13.6137 -13.6137 -11.4778 -11.4778 -11.4603 -11.4603 -6.1739 -6.1739 -4.3963 -4.3963 -3.5605 -3.5605 -3.5475 -3.5475 -2.0888 -2.0888 -1.5244 -1.5244 -1.4140 -1.4140 3.6247 3.6247 3.6646 3.6646 3.6679 3.6679 3.6986 3.6986 3.7130 3.7130 3.7429 3.7429 9.0030 9.0030 9.8259 9.8259 9.9290 9.9290 10.7538 10.7538 k = 0.0600 0.0600-0.0000 ( 3387 PWs) bands (ev): -19.6474 -19.6474 -13.6217 -13.6217 -11.4710 -11.4710 -11.4581 -11.4581 -6.1306 -6.1306 -4.3987 -4.3987 -3.5624 -3.5624 -3.5524 -3.5524 -2.1114 -2.1114 -1.5381 -1.5381 -1.4559 -1.4559 3.6425 3.6425 3.6709 3.6709 3.6736 3.6736 3.6988 3.6988 3.7196 3.7196 3.7424 3.7424 9.0394 9.0394 9.8765 9.8765 9.9529 9.9529 10.7108 10.7108 k = 0.0500 0.0500-0.0000 ( 3391 PWs) bands (ev): -19.6476 -19.6476 -13.6286 -13.6286 -11.4652 -11.4652 -11.4562 -11.4562 -6.0929 -6.0929 -4.4009 -4.4009 -3.5641 -3.5641 -3.5569 -3.5569 -2.1319 -2.1319 -1.5490 -1.5490 -1.4913 -1.4913 3.6571 3.6571 3.6763 3.6763 3.6783 3.6783 3.6986 3.6986 3.7261 3.7261 3.7427 3.7427 9.0702 9.0702 9.9205 9.9205 9.9741 9.9741 10.6731 10.6731 k = 0.0400 0.0400-0.0000 ( 3395 PWs) bands (ev): -19.6479 -19.6479 -13.6342 -13.6342 -11.4605 -11.4605 -11.4546 -11.4546 -6.0613 -6.0613 -4.4028 -4.4028 -3.5655 -3.5655 -3.5607 -3.5607 -2.1497 -2.1497 -1.5575 -1.5575 -1.5203 -1.5203 3.6684 3.6684 3.6805 3.6805 3.6819 3.6819 3.6986 3.6986 3.7322 3.7322 3.7433 3.7433 9.0953 9.0953 9.9576 9.9576 9.9923 9.9923 10.6409 10.6409 k = 0.0300 0.0300-0.0000 ( 3407 PWs) bands (ev): -19.6480 -19.6480 -13.6385 -13.6385 -11.4567 -11.4567 -11.4534 -11.4534 -6.0362 -6.0362 -4.4043 -4.4043 -3.5666 -3.5666 -3.5639 -3.5639 -2.1642 -2.1642 -1.5638 -1.5638 -1.5428 -1.5428 3.6765 3.6765 3.6835 3.6835 3.6844 3.6844 3.6993 3.6993 3.7375 3.7375 3.7441 3.7441 9.1148 9.1148 9.9873 9.9873 10.0070 10.0070 10.6150 10.6150 k = 0.0200 0.0200-0.0000 ( 3407 PWs) bands (ev): -19.6481 -19.6481 -13.6417 -13.6417 -11.4540 -11.4540 -11.4525 -11.4525 -6.0180 -6.0180 -4.4055 -4.4055 -3.5674 -3.5674 -3.5662 -3.5662 -2.1750 -2.1750 -1.5682 -1.5682 -1.5588 -1.5588 3.6818 3.6818 3.6849 3.6849 3.6866 3.6866 3.7005 3.7005 3.7417 3.7417 3.7447 3.7447 9.1287 9.1287 10.0090 10.0090 10.0178 10.0178 10.5959 10.5959 k = 0.0100 0.0100-0.0000 ( 3407 PWs) bands (ev): -19.6482 -19.6482 -13.6435 -13.6435 -11.4524 -11.4524 -11.4520 -11.4520 -6.0069 -6.0069 -4.4062 -4.4062 -3.5679 -3.5679 -3.5676 -3.5676 -2.1815 -2.1815 -1.5708 -1.5708 -1.5684 -1.5684 3.6846 3.6846 3.6853 3.6853 3.6880 3.6880 3.7016 3.7016 3.7444 3.7444 3.7451 3.7451 9.1370 9.1370 10.0222 10.0222 10.0245 10.0245 10.5841 10.5841 k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -19.6482 -19.6482 -13.6442 -13.6442 -11.4519 -11.4519 -11.4519 -11.4519 -6.0032 -6.0032 -4.4064 -4.4064 -3.5681 -3.5681 -3.5681 -3.5681 -2.1838 -2.1838 -1.5716 -1.5716 -1.5716 -1.5716 3.6854 3.6854 3.6854 3.6854 3.6885 3.6885 3.7021 3.7021 3.7453 3.7453 3.7453 3.7453 9.1398 9.1398 10.0267 10.0267 10.0267 10.0267 10.5801 10.5801 k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -19.6482 -19.6482 -13.6442 -13.6442 -11.4519 -11.4519 -11.4519 -11.4519 -6.0032 -6.0032 -4.4064 -4.4064 -3.5681 -3.5681 -3.5681 -3.5681 -2.1838 -2.1838 -1.5716 -1.5716 -1.5716 -1.5716 3.6854 3.6854 3.6854 3.6854 3.6885 3.6885 3.7021 3.7021 3.7453 3.7453 3.7453 3.7453 9.1398 9.1398 10.0267 10.0267 10.0267 10.0267 10.5801 10.5801 k = 0.0082 0.0082 0.0082 ( 3407 PWs) bands (ev): -19.6482 -19.6482 -13.6435 -13.6435 -11.4522 -11.4522 -11.4522 -11.4522 -6.0070 -6.0070 -4.4062 -4.4062 -3.5680 -3.5680 -3.5676 -3.5676 -2.1815 -2.1815 -1.5703 -1.5703 -1.5689 -1.5689 3.6845 3.6845 3.6854 3.6854 3.6880 3.6880 3.7016 3.7016 3.7443 3.7443 3.7452 3.7452 9.1370 9.1370 10.0233 10.0233 10.0234 10.0234 10.5841 10.5841 k = 0.0164 0.0164 0.0164 ( 3407 PWs) bands (ev): -19.6481 -19.6481 -13.6416 -13.6416 -11.4533 -11.4533 -11.4532 -11.4532 -6.0181 -6.0181 -4.4055 -4.4055 -3.5675 -3.5675 -3.5661 -3.5661 -2.1748 -2.1748 -1.5662 -1.5662 -1.5608 -1.5608 3.6818 3.6818 3.6843 3.6843 3.6869 3.6869 3.7006 3.7006 3.7415 3.7415 3.7449 3.7449 9.1286 9.1286 10.0131 10.0131 10.0134 10.0134 10.5960 10.5960 k = 0.0246 0.0246 0.0246 ( 3407 PWs) bands (ev): -19.6480 -19.6480 -13.6385 -13.6385 -11.4552 -11.4552 -11.4550 -11.4550 -6.0365 -6.0365 -4.4043 -4.4043 -3.5668 -3.5668 -3.5637 -3.5637 -2.1638 -2.1638 -1.5594 -1.5594 -1.5472 -1.5472 3.6771 3.6771 3.6805 3.6805 3.6860 3.6860 3.6998 3.6998 3.7372 3.7372 3.7446 3.7446 9.1147 9.1147 9.9965 9.9965 9.9969 9.9969 10.6154 10.6154 k = 0.0328 0.0328 0.0328 ( 3398 PWs) bands (ev): -19.6478 -19.6478 -13.6341 -13.6341 -11.4578 -11.4578 -11.4574 -11.4574 -6.0620 -6.0620 -4.4028 -4.4028 -3.5657 -3.5657 -3.5604 -3.5604 -2.1486 -2.1486 -1.5498 -1.5498 -1.5282 -1.5282 3.6705 3.6705 3.6739 3.6739 3.6840 3.6840 3.7001 3.7001 3.7320 3.7320 3.7442 3.7442 9.0954 9.0954 9.9740 9.9740 9.9742 9.9742 10.6416 10.6416 k = 0.0410 0.0410 0.0410 ( 3389 PWs) bands (ev): -19.6476 -19.6476 -13.6284 -13.6284 -11.4611 -11.4611 -11.4604 -11.4604 -6.0941 -6.0941 -4.4009 -4.4009 -3.5645 -3.5645 -3.5564 -3.5564 -2.1293 -2.1293 -1.5376 -1.5376 -1.5037 -1.5037 3.6619 3.6619 3.6646 3.6646 3.6794 3.6794 3.7018 3.7018 3.7269 3.7269 3.7440 3.7440 9.0707 9.0707 9.9447 9.9447 9.9465 9.9465 10.6742 10.6742 k = 0.0492 0.0492 0.0492 ( 3383 PWs) bands (ev): -19.6474 -19.6474 -13.6215 -13.6215 -11.4651 -11.4651 -11.4642 -11.4642 -6.1327 -6.1327 -4.3986 -4.3986 -3.5630 -3.5630 -3.5516 -3.5516 -2.1063 -2.1063 -1.5226 -1.5226 -1.4737 -1.4737 3.6512 3.6512 3.6530 3.6530 3.6714 3.6714 3.7047 3.7047 3.7229 3.7229 3.7439 3.7439 9.0408 9.0408 9.9092 9.9092 9.9140 9.9140 10.7126 10.7126 k = 0.0574 0.0574 0.0574 ( 3377 PWs) bands (ev): -19.6471 -19.6471 -13.6133 -13.6133 -11.4698 -11.4698 -11.4685 -11.4685 -6.1772 -6.1772 -4.3962 -4.3962 -3.5613 -3.5613 -3.5464 -3.5464 -2.0797 -2.0797 -1.5048 -1.5048 -1.4383 -1.4383 3.6387 3.6387 3.6391 3.6391 3.6599 3.6599 3.7082 3.7082 3.7208 3.7208 3.7441 3.7441 9.0058 9.0058 9.8676 9.8676 9.8772 9.8772 10.7562 10.7562 k = 0.0656 0.0656 0.0656 ( 3377 PWs) bands (ev): -19.6467 -19.6467 -13.6039 -13.6039 -11.4752 -11.4752 -11.4736 -11.4736 -6.2273 -6.2273 -4.3935 -4.3935 -3.5594 -3.5594 -3.5407 -3.5407 -2.0497 -2.0497 -1.4843 -1.4843 -1.3976 -1.3976 3.6232 3.6232 3.6242 3.6242 3.6451 3.6451 3.7117 3.7117 3.7211 3.7211 3.7445 3.7445 8.9657 8.9657 9.8203 9.8203 9.8363 9.8363 10.8047 10.8047 k = 0.0738 0.0738 0.0738 ( 3374 PWs) bands (ev): -19.6464 -19.6464 -13.5931 -13.5931 -11.4813 -11.4813 -11.4792 -11.4792 -6.2825 -6.2825 -4.3908 -4.3908 -3.5574 -3.5574 -3.5347 -3.5347 -2.0167 -2.0167 -1.4610 -1.4610 -1.3515 -1.3515 3.6052 3.6052 3.6080 3.6080 3.6278 3.6278 3.7142 3.7142 3.7243 3.7243 3.7452 3.7452 8.9208 8.9208 9.7674 9.7674 9.7917 9.7917 10.8577 10.8577 k = 0.0820 0.0820 0.0820 ( 3374 PWs) bands (ev): -19.6459 -19.6459 -13.5812 -13.5812 -11.4879 -11.4879 -11.4854 -11.4854 -6.3424 -6.3424 -4.3879 -4.3879 -3.5553 -3.5553 -3.5285 -3.5285 -1.9808 -1.9808 -1.4350 -1.4350 -1.3002 -1.3002 3.5854 3.5854 3.5901 3.5901 3.6084 3.6084 3.7158 3.7158 3.7298 3.7298 3.7461 3.7461 8.8712 8.8712 9.7091 9.7091 9.7435 9.7435 10.9149 10.9149 k = 0.0902 0.0902 0.0902 ( 3377 PWs) bands (ev): -19.6455 -19.6455 -13.5679 -13.5679 -11.4952 -11.4952 -11.4922 -11.4922 -6.4065 -6.4065 -4.3851 -4.3851 -3.5532 -3.5532 -3.5222 -3.5222 -1.9421 -1.9421 -1.4061 -1.4061 -1.2439 -1.2439 3.5639 3.5639 3.5707 3.5707 3.5874 3.5874 3.7173 3.7173 3.7367 3.7367 3.7472 3.7472 8.8169 8.8169 9.6456 9.6456 9.6920 9.6920 10.9759 10.9759 k = 0.0984 0.0984 0.0984 ( 3377 PWs) bands (ev): -19.6450 -19.6450 -13.5534 -13.5534 -11.5031 -11.5031 -11.4995 -11.4995 -6.4745 -6.4745 -4.3822 -4.3822 -3.5510 -3.5510 -3.5160 -3.5160 -1.9009 -1.9009 -1.3745 -1.3745 -1.1827 -1.1827 3.5408 3.5408 3.5500 3.5500 3.5650 3.5650 3.7191 3.7191 3.7445 3.7445 3.7487 3.7487 8.7581 8.7581 9.5772 9.5772 9.6374 9.6374 11.0406 11.0406 k = 0.1066 0.1066 0.1066 ( 3380 PWs) bands (ev): -19.6445 -19.6445 -13.5376 -13.5376 -11.5115 -11.5115 -11.5073 -11.5073 -6.5459 -6.5459 -4.3795 -4.3795 -3.5490 -3.5490 -3.5098 -3.5098 -1.8572 -1.8572 -1.3402 -1.3402 -1.1169 -1.1169 3.5164 3.5164 3.5279 3.5279 3.5414 3.5414 3.7212 3.7212 3.7503 3.7503 3.7530 3.7530 8.6949 8.6949 9.5040 9.5040 9.5798 9.5798 11.1085 11.1085 k = 0.1148 0.1148 0.1148 ( 3386 PWs) bands (ev): -19.6439 -19.6439 -13.5205 -13.5205 -11.5204 -11.5204 -11.5156 -11.5156 -6.6204 -6.6204 -4.3768 -4.3768 -3.5469 -3.5469 -3.5038 -3.5038 -1.8110 -1.8110 -1.3030 -1.3030 -1.0466 -1.0466 3.4909 3.4909 3.5048 3.5048 3.5168 3.5168 3.7235 3.7235 3.7523 3.7523 3.7622 3.7622 8.6275 8.6275 9.4264 9.4264 9.5193 9.5193 11.1795 11.1795 k = 0.1230 0.1230 0.1230 ( 3398 PWs) bands (ev): -19.6433 -19.6433 -13.5022 -13.5022 -11.5299 -11.5299 -11.5244 -11.5244 -6.6977 -6.6977 -4.3743 -4.3743 -3.5451 -3.5451 -3.4981 -3.4981 -1.7625 -1.7625 -1.2631 -1.2631 -0.9722 -0.9722 3.4645 3.4645 3.4807 3.4807 3.4913 3.4913 3.7262 3.7262 3.7545 3.7545 3.7721 3.7721 8.5559 8.5559 9.3444 9.3444 9.4562 9.4562 11.2532 11.2532 k = 0.1311 0.1311 0.1311 ( 3386 PWs) bands (ev): -19.6427 -19.6427 -13.4826 -13.4826 -11.5397 -11.5397 -11.5336 -11.5336 -6.7774 -6.7774 -4.3720 -4.3720 -3.5433 -3.5433 -3.4928 -3.4928 -1.7117 -1.7117 -1.2204 -1.2204 -0.8939 -0.8939 3.4375 3.4375 3.4557 3.4557 3.4652 3.4652 3.7292 3.7292 3.7570 3.7570 3.7826 3.7826 8.4803 8.4803 9.2585 9.2585 9.3904 9.3904 11.3294 11.3294 k = 0.1393 0.1393 0.1393 ( 3398 PWs) bands (ev): -19.6421 -19.6421 -13.4618 -13.4618 -11.5500 -11.5500 -11.5432 -11.5432 -6.8592 -6.8592 -4.3700 -4.3700 -3.5418 -3.5418 -3.4878 -3.4878 -1.6585 -1.6585 -1.1750 -1.1750 -0.8119 -0.8119 3.4102 3.4102 3.4301 3.4301 3.4384 3.4384 3.7325 3.7325 3.7598 3.7598 3.7936 3.7936 8.4009 8.4009 9.1687 9.1687 9.3222 9.3222 11.4079 11.4079 k = 0.1475 0.1475 0.1475 ( 3392 PWs) bands (ev): -19.6414 -19.6414 -13.4397 -13.4397 -11.5607 -11.5607 -11.5532 -11.5532 -6.9429 -6.9429 -4.3681 -4.3681 -3.5405 -3.5405 -3.4832 -3.4832 -1.6030 -1.6030 -1.1268 -1.1268 -0.7265 -0.7265 3.3826 3.3826 3.4039 3.4039 3.4111 3.4111 3.7361 3.7361 3.7629 3.7629 3.8051 3.8051 8.3177 8.3177 9.0752 9.0752 9.2516 9.2516 11.4883 11.4883 k = 0.1557 0.1557 0.1557 ( 3398 PWs) bands (ev): -19.6407 -19.6407 -13.4163 -13.4163 -11.5717 -11.5717 -11.5635 -11.5635 -7.0282 -7.0282 -4.3666 -4.3666 -3.5395 -3.5395 -3.4792 -3.4792 -1.5452 -1.5452 -1.0759 -1.0759 -0.6380 -0.6380 3.3552 3.3552 3.3772 3.3772 3.3835 3.3835 3.7400 3.7400 3.7663 3.7663 3.8172 3.8172 8.2310 8.2310 8.9783 8.9783 9.1787 9.1787 11.5704 11.5704 k = 0.1639 0.1639 0.1639 ( 3410 PWs) bands (ev): -19.6401 -19.6401 -13.3917 -13.3917 -11.5831 -11.5831 -11.5741 -11.5741 -7.1150 -7.1150 -4.3654 -4.3654 -3.5388 -3.5388 -3.4757 -3.4757 -1.4851 -1.4851 -1.0224 -1.0224 -0.5466 -0.5466 3.3280 3.3280 3.3502 3.3502 3.3555 3.3555 3.7442 3.7442 3.7700 3.7700 3.8297 3.8297 8.1408 8.1408 8.8782 8.8782 9.1036 9.1036 11.6540 11.6540 k = 0.1721 0.1721 0.1721 ( 3404 PWs) bands (ev): -19.6394 -19.6394 -13.3658 -13.3658 -11.5947 -11.5947 -11.5849 -11.5849 -7.2029 -7.2029 -4.3645 -4.3645 -3.5384 -3.5384 -3.4728 -3.4728 -1.4226 -1.4226 -0.9662 -0.9662 -0.4524 -0.4524 3.3012 3.3012 3.3230 3.3230 3.3275 3.3275 3.7488 3.7488 3.7741 3.7741 3.8427 3.8427 8.0473 8.0473 8.7750 8.7750 9.0263 9.0263 11.7388 11.7388 k = 0.1803 0.1803 0.1803 ( 3404 PWs) bands (ev): -19.6386 -19.6386 -13.3387 -13.3387 -11.6066 -11.6066 -11.5960 -11.5960 -7.2918 -7.2918 -4.3639 -4.3639 -3.5383 -3.5383 -3.4704 -3.4704 -1.3578 -1.3578 -0.9074 -0.9074 -0.3558 -0.3558 3.2750 3.2750 3.2957 3.2957 3.2995 3.2995 3.7536 3.7536 3.7785 3.7785 3.8561 3.8561 7.9507 7.9507 8.6689 8.6689 8.9469 8.9469 11.8246 11.8246 k = 0.1885 0.1885 0.1885 ( 3398 PWs) bands (ev): -19.6379 -19.6379 -13.3104 -13.3104 -11.6187 -11.6187 -11.6073 -11.6073 -7.3815 -7.3815 -4.3637 -4.3637 -3.5386 -3.5386 -3.4688 -3.4688 -1.2908 -1.2908 -0.8460 -0.8460 -0.2570 -0.2570 3.2495 3.2495 3.2684 3.2684 3.2716 3.2716 3.7588 3.7588 3.7833 3.7833 3.8699 3.8699 7.8513 7.8513 8.5602 8.5602 8.8656 8.8656 11.9111 11.9111 k = 0.1967 0.1967 0.1967 ( 3398 PWs) bands (ev): -19.6372 -19.6372 -13.2809 -13.2809 -11.6309 -11.6309 -11.6188 -11.6188 -7.4719 -7.4719 -4.3639 -4.3639 -3.5392 -3.5392 -3.4678 -3.4678 -1.2214 -1.2214 -0.7820 -0.7820 -0.1561 -0.1561 3.2247 3.2247 3.2412 3.2412 3.2442 3.2442 3.7643 3.7643 3.7884 3.7884 3.8840 3.8840 7.7490 7.7490 8.4490 8.4490 8.7822 8.7822 11.9981 11.9981 k = 0.2049 0.2049 0.2049 ( 3404 PWs) bands (ev): -19.6365 -19.6365 -13.2501 -13.2501 -11.6433 -11.6433 -11.6303 -11.6303 -7.5628 -7.5628 -4.3645 -4.3645 -3.5402 -3.5402 -3.4675 -3.4675 -1.1497 -1.1497 -0.7156 -0.7156 -0.0533 -0.0533 3.2003 3.2003 3.2142 3.2142 3.2177 3.2177 3.7701 3.7701 3.7939 3.7939 3.8984 3.8984 7.6441 7.6441 8.3354 8.3354 8.6970 8.6970 12.0855 12.0855 k = 0.2131 0.2131 0.2131 ( 3398 PWs) bands (ev): -19.6357 -19.6357 -13.2181 -13.2181 -11.6557 -11.6557 -11.6420 -11.6420 -7.6540 -7.6540 -4.3654 -4.3654 -3.5416 -3.5416 -3.4679 -3.4679 -1.0758 -1.0758 -0.6467 -0.6467 0.0511 0.0511 3.1759 3.1759 3.1875 3.1875 3.1928 3.1928 3.7763 3.7763 3.7998 3.7998 3.9131 3.9131 7.5368 7.5368 8.2197 8.2197 8.6101 8.6101 12.1729 12.1729 k = 0.2213 0.2213 0.2213 ( 3392 PWs) bands (ev): -19.6350 -19.6350 -13.1850 -13.1850 -11.6682 -11.6682 -11.6538 -11.6538 -7.7454 -7.7454 -4.3667 -4.3667 -3.5434 -3.5434 -3.4690 -3.4690 -0.9996 -0.9996 -0.5755 -0.5755 0.1570 0.1570 3.1510 3.1510 3.1612 3.1612 3.1702 3.1702 3.7827 3.7827 3.8061 3.8061 3.9280 3.9280 7.4273 7.4273 8.1021 8.1021 8.5214 8.5214 12.2602 12.2602 k = 0.2295 0.2295 0.2295 ( 3392 PWs) bands (ev): -19.6343 -19.6343 -13.1507 -13.1507 -11.6808 -11.6808 -11.6655 -11.6655 -7.8370 -7.8370 -4.3684 -4.3684 -3.5455 -3.5455 -3.4708 -3.4708 -0.9213 -0.9213 -0.5020 -0.5020 0.2643 0.2643 3.1255 3.1255 3.1353 3.1353 3.1501 3.1501 3.7894 3.7894 3.8127 3.8127 3.9432 3.9432 7.3157 7.3157 7.9826 7.9826 8.4311 8.4311 12.3472 12.3472 k = 0.2377 0.2377 0.2377 ( 3389 PWs) bands (ev): -19.6335 -19.6335 -13.1153 -13.1153 -11.6933 -11.6933 -11.6773 -11.6773 -7.9285 -7.9285 -4.3705 -4.3705 -3.5480 -3.5480 -3.4733 -3.4733 -0.8407 -0.8407 -0.4262 -0.4262 0.3726 0.3726 3.0998 3.0998 3.1099 3.1099 3.1323 3.1323 3.7964 3.7964 3.8197 3.8197 3.9584 3.9584 7.2022 7.2022 7.8614 7.8614 8.3393 8.3393 12.4336 12.4336 k = 0.2459 0.2459 0.2459 ( 3389 PWs) bands (ev): -19.6328 -19.6328 -13.0788 -13.0788 -11.7058 -11.7058 -11.6890 -11.6890 -8.0199 -8.0199 -4.3730 -4.3730 -3.5508 -3.5508 -3.4765 -3.4765 -0.7581 -0.7581 -0.3482 -0.3482 0.4819 0.4819 3.0743 3.0743 3.0851 3.0851 3.1167 3.1167 3.8036 3.8036 3.8271 3.8271 3.9739 3.9739 7.0870 7.0870 7.7387 7.7387 8.2461 8.2461 12.5192 12.5192 k = 0.2541 0.2541 0.2541 ( 3389 PWs) bands (ev): -19.6321 -19.6321 -13.0412 -13.0412 -11.7182 -11.7182 -11.7007 -11.7007 -8.1111 -8.1111 -4.3758 -4.3758 -3.5540 -3.5540 -3.4803 -3.4803 -0.6734 -0.6734 -0.2681 -0.2681 0.5920 0.5920 3.0492 3.0492 3.0608 3.0608 3.1031 3.1031 3.8111 3.8111 3.8348 3.8348 3.9894 3.9894 6.9702 6.9702 7.6147 7.6147 8.1515 8.1515 12.6039 12.6039 k = 0.2623 0.2623 0.2623 ( 3380 PWs) bands (ev): -19.6314 -19.6314 -13.0025 -13.0025 -11.7305 -11.7305 -11.7122 -11.7122 -8.2019 -8.2019 -4.3790 -4.3790 -3.5574 -3.5574 -3.4849 -3.4849 -0.5866 -0.5866 -0.1860 -0.1860 0.7026 0.7026 3.0245 3.0245 3.0372 3.0372 3.0915 3.0915 3.8187 3.8187 3.8429 3.8429 4.0049 4.0049 6.8521 6.8521 7.4895 7.4895 8.0558 8.0558 12.6874 12.6874 k = 0.2705 0.2705 0.2705 ( 3386 PWs) bands (ev): -19.6307 -19.6307 -12.9629 -12.9629 -11.7427 -11.7427 -11.7237 -11.7237 -8.2924 -8.2924 -4.3825 -4.3825 -3.5612 -3.5612 -3.4900 -3.4900 -0.4979 -0.4979 -0.1020 -0.1020 0.8136 0.8136 3.0005 3.0005 3.0144 3.0144 3.0820 3.0820 3.8265 3.8265 3.8513 3.8513 4.0204 4.0204 6.7328 6.7328 7.3633 7.3633 7.9589 7.9589 12.7696 12.7696 k = 0.2787 0.2787 0.2787 ( 3380 PWs) bands (ev): -19.6301 -19.6301 -12.9222 -12.9222 -11.7547 -11.7547 -11.7350 -11.7350 -8.3822 -8.3822 -4.3863 -4.3863 -3.5652 -3.5652 -3.4957 -3.4957 -0.4072 -0.4072 -0.0161 -0.0161 0.9247 0.9247 2.9771 2.9771 2.9922 2.9922 3.0746 3.0746 3.8344 3.8344 3.8600 3.8600 4.0359 4.0359 6.6125 6.6125 7.2361 7.2361 7.8611 7.8611 12.8502 12.8502 k = 0.2869 0.2869 0.2869 ( 3392 PWs) bands (ev): -19.6294 -19.6294 -12.8807 -12.8807 -11.7665 -11.7665 -11.7461 -11.7461 -8.4715 -8.4715 -4.3904 -4.3904 -3.5695 -3.5695 -3.5020 -3.5020 -0.3147 -0.3147 0.0716 0.0716 1.0357 1.0357 2.9545 2.9545 2.9708 2.9708 3.0693 3.0693 3.8424 3.8424 3.8690 3.8690 4.0513 4.0513 6.4915 6.4915 7.1082 7.1082 7.7624 7.7624 12.9289 12.9289 k = 0.2951 0.2951 0.2951 ( 3389 PWs) bands (ev): -19.6288 -19.6288 -12.8383 -12.8383 -11.7781 -11.7781 -11.7570 -11.7570 -8.5600 -8.5600 -4.3948 -4.3948 -3.5740 -3.5740 -3.5088 -3.5088 -0.2204 -0.2204 0.1609 0.1609 1.1463 1.1463 2.9326 2.9326 2.9502 2.9502 3.0662 3.0662 3.8504 3.8504 3.8784 3.8784 4.0666 4.0666 6.3698 6.3698 6.9798 6.9798 7.6629 7.6629 13.0057 13.0057 k = 0.3033 0.3033 0.3033 ( 3389 PWs) bands (ev): -19.6282 -19.6282 -12.7950 -12.7950 -11.7895 -11.7895 -11.7677 -11.7677 -8.6476 -8.6476 -4.3994 -4.3994 -3.5787 -3.5787 -3.5160 -3.5160 -0.1244 -0.1244 0.2517 0.2517 1.2563 1.2563 2.9115 2.9115 2.9304 2.9304 3.0653 3.0653 3.8583 3.8583 3.8879 3.8879 4.0817 4.0817 6.2477 6.2477 6.8508 6.8508 7.5629 7.5629 13.0803 13.0803 k = 0.3115 0.3115 0.3115 ( 3380 PWs) bands (ev): -19.6276 -19.6276 -12.7511 -12.7511 -11.8005 -11.8005 -11.7781 -11.7781 -8.7344 -8.7344 -4.4042 -4.4042 -3.5835 -3.5835 -3.5236 -3.5236 -0.0267 -0.0267 0.3440 0.3440 1.3652 1.3652 2.8912 2.8912 2.9114 2.9114 3.0667 3.0667 3.8662 3.8662 3.8977 3.8977 4.0966 4.0966 6.1255 6.1255 6.7216 6.7216 7.4623 7.4623 13.1524 13.1524 k = 0.3197 0.3197 0.3197 ( 3380 PWs) bands (ev): -19.6270 -19.6270 -12.7064 -12.7064 -11.8113 -11.8113 -11.7883 -11.7883 -8.8201 -8.8201 -4.4092 -4.4092 -3.5884 -3.5884 -3.5315 -3.5315 0.0725 0.0725 0.4376 0.4376 1.4729 1.4729 2.8718 2.8718 2.8933 2.8933 3.0704 3.0704 3.8739 3.8739 3.9078 3.9078 4.1112 4.1112 6.0034 6.0034 6.5923 6.5923 7.3614 7.3614 13.2219 13.2219 k = 0.3279 0.3279 0.3279 ( 3380 PWs) bands (ev): -19.6264 -19.6264 -12.6612 -12.6612 -11.8217 -11.8217 -11.7981 -11.7981 -8.9047 -8.9047 -4.4143 -4.4143 -3.5934 -3.5934 -3.5398 -3.5398 0.1733 0.1733 0.5323 0.5323 1.5788 1.5788 2.8532 2.8532 2.8760 2.8760 3.0766 3.0766 3.8813 3.8813 3.9180 3.9180 4.1256 4.1256 5.8816 5.8816 6.4630 6.4630 7.2603 7.2603 13.2884 13.2884 k = 0.3361 0.3361 0.3361 ( 3380 PWs) bands (ev): -19.6259 -19.6259 -12.6155 -12.6155 -11.8318 -11.8318 -11.8076 -11.8076 -8.9881 -8.9881 -4.4196 -4.4196 -3.5985 -3.5985 -3.5482 -3.5482 0.2754 0.2754 0.6281 0.6281 1.6825 1.6825 2.8355 2.8355 2.8596 2.8596 3.0852 3.0852 3.8884 3.8884 3.9283 3.9283 4.1396 4.1396 5.7604 5.7604 6.3339 6.3339 7.1591 7.1591 13.3518 13.3518 k = 0.3443 0.3443 0.3443 ( 3380 PWs) bands (ev): -19.6254 -19.6254 -12.5693 -12.5693 -11.8415 -11.8415 -11.8168 -11.8168 -9.0700 -9.0700 -4.4249 -4.4249 -3.6036 -3.6036 -3.5567 -3.5567 0.3789 0.3789 0.7246 0.7246 1.7836 1.7836 2.8186 2.8186 2.8440 2.8440 3.0964 3.0964 3.8951 3.8951 3.9388 3.9388 4.1532 4.1532 5.6403 5.6403 6.2052 6.2052 7.0580 7.0580 13.4118 13.4118 k = 0.3525 0.3525 0.3525 ( 3374 PWs) bands (ev): -19.6249 -19.6249 -12.5230 -12.5230 -11.8508 -11.8508 -11.8257 -11.8257 -9.1504 -9.1504 -4.4302 -4.4302 -3.6087 -3.6087 -3.5654 -3.5654 0.4836 0.4836 0.8218 0.8218 1.8813 1.8813 2.8027 2.8027 2.8293 2.8293 3.1101 3.1101 3.9013 3.9013 3.9495 3.9495 4.1664 4.1664 5.5216 5.5216 6.0771 6.0771 6.9572 6.9572 13.4681 13.4681 k = 0.3607 0.3607 0.3607 ( 3380 PWs) bands (ev): -19.6244 -19.6244 -12.4764 -12.4764 -11.8597 -11.8597 -11.8341 -11.8341 -9.2292 -9.2292 -4.4355 -4.4355 -3.6138 -3.6138 -3.5740 -3.5740 0.5893 0.5893 0.9195 0.9195 1.9752 1.9752 2.7876 2.7876 2.8155 2.8155 3.1264 3.1264 3.9070 3.9070 3.9602 3.9602 4.1792 4.1792 5.4047 5.4047 5.9498 5.9498 6.8567 6.8567 13.5204 13.5204 k = 0.3689 0.3689 0.3689 ( 3374 PWs) bands (ev): -19.6240 -19.6240 -12.4300 -12.4300 -11.8682 -11.8682 -11.8422 -11.8422 -9.3061 -9.3061 -4.4408 -4.4408 -3.6187 -3.6187 -3.5826 -3.5826 0.6960 0.6960 1.0173 1.0173 2.0646 2.0646 2.7734 2.7734 2.8026 2.8026 3.1452 3.1452 3.9121 3.9121 3.9710 3.9710 4.1914 4.1914 5.2902 5.2902 5.8235 5.8235 6.7567 6.7567 13.5685 13.5685 k = 0.3770 0.3770 0.3770 ( 3374 PWs) bands (ev): -19.6236 -19.6236 -12.3837 -12.3837 -11.8762 -11.8762 -11.8498 -11.8498 -9.3811 -9.3811 -4.4460 -4.4460 -3.6236 -3.6236 -3.5911 -3.5911 0.8035 0.8035 1.1149 1.1149 2.1487 2.1487 2.7602 2.7602 2.7905 2.7905 3.1662 3.1662 3.9167 3.9167 3.9819 3.9819 4.2031 4.2031 5.1788 5.1788 5.6985 5.6985 6.6576 6.6576 13.6119 13.6119 k = 0.3852 0.3852 0.3852 ( 3385 PWs) bands (ev): -19.6232 -19.6232 -12.3378 -12.3378 -11.8838 -11.8838 -11.8570 -11.8570 -9.4537 -9.4537 -4.4511 -4.4511 -3.6283 -3.6283 -3.5993 -3.5993 0.9117 0.9117 1.2122 1.2122 2.2270 2.2270 2.7478 2.7478 2.7793 2.7793 3.1888 3.1888 3.9209 3.9209 3.9929 3.9929 4.2143 4.2143 5.0712 5.0712 5.5751 5.5751 6.5594 6.5594 13.6506 13.6506 k = 0.3934 0.3934 0.3934 ( 3379 PWs) bands (ev): -19.6228 -19.6228 -12.2926 -12.2926 -11.8908 -11.8908 -11.8638 -11.8638 -9.5240 -9.5240 -4.4560 -4.4560 -3.6328 -3.6328 -3.6073 -3.6073 1.0203 1.0203 1.3086 1.3086 2.2990 2.2990 2.7364 2.7364 2.7691 2.7691 3.2121 3.2121 3.9251 3.9251 4.0040 4.0040 4.2248 4.2248 4.9684 4.9684 5.4535 5.4535 6.4626 6.4626 13.6843 13.6843 k = 0.4016 0.4016 0.4016 ( 3379 PWs) bands (ev): -19.6225 -19.6225 -12.2483 -12.2483 -11.8974 -11.8974 -11.8702 -11.8702 -9.5915 -9.5915 -4.4608 -4.4608 -3.6371 -3.6371 -3.6150 -3.6150 1.1291 1.1291 1.4037 1.4037 2.3642 2.3642 2.7259 2.7259 2.7597 2.7597 3.2345 3.2345 3.9299 3.9299 4.0153 4.0153 4.2347 4.2347 4.8712 4.8712 5.3342 5.3342 6.3673 6.3673 13.7130 13.7130 k = 0.4098 0.4098 0.4098 ( 3385 PWs) bands (ev): -19.6221 -19.6221 -12.2053 -12.2053 -11.9034 -11.9034 -11.8760 -11.8760 -9.6560 -9.6560 -4.4653 -4.4653 -3.6412 -3.6412 -3.6223 -3.6223 1.2377 1.2377 1.4970 1.4970 2.4224 2.4224 2.7164 2.7164 2.7512 2.7512 3.2538 3.2538 3.9363 3.9363 4.0269 4.0269 4.2440 4.2440 4.7809 4.7809 5.2175 5.2175 6.2740 6.2740 13.7366 13.7366 k = 0.4180 0.4180 0.4180 ( 3388 PWs) bands (ev): -19.6219 -19.6219 -12.1638 -12.1638 -11.9088 -11.9088 -11.8814 -11.8814 -9.7171 -9.7171 -4.4695 -4.4695 -3.6450 -3.6450 -3.6292 -3.6292 1.3460 1.3460 1.5878 1.5878 2.4736 2.4736 2.7079 2.7079 2.7436 2.7436 3.2673 3.2673 3.9457 3.9457 4.0388 4.0388 4.2525 4.2525 4.6984 4.6984 5.1040 5.1040 6.1831 6.1831 13.7553 13.7553 k = 0.4262 0.4262 0.4262 ( 3394 PWs) bands (ev): -19.6216 -19.6216 -12.1243 -12.1243 -11.9136 -11.9136 -11.8863 -11.8863 -9.7745 -9.7745 -4.4735 -4.4735 -3.6485 -3.6485 -3.6355 -3.6355 1.4533 1.4533 1.6754 1.6754 2.5181 2.5181 2.7003 2.7003 2.7369 2.7369 3.2718 3.2718 3.9597 3.9597 4.0513 4.0513 4.2603 4.2603 4.6245 4.6245 4.9940 4.9940 6.0953 6.0953 13.7692 13.7692 k = 0.4344 0.4344 0.4344 ( 3394 PWs) bands (ev): -19.6214 -19.6214 -12.0872 -12.0872 -11.9178 -11.9178 -11.8907 -11.8907 -9.8278 -9.8278 -4.4771 -4.4771 -3.6518 -3.6518 -3.6414 -3.6414 1.5590 1.5590 1.7589 1.7589 2.5562 2.5562 2.6939 2.6939 2.7311 2.7311 3.2649 3.2649 3.9796 3.9796 4.0647 4.0647 4.2673 4.2673 4.5599 4.5599 4.8883 4.8883 6.0111 6.0111 13.7786 13.7786 k = 0.4426 0.4426 0.4426 ( 3388 PWs) bands (ev): -19.6212 -19.6212 -12.0531 -12.0531 -11.9211 -11.9211 -11.8947 -11.8947 -9.8765 -9.8765 -4.4804 -4.4804 -3.6547 -3.6547 -3.6466 -3.6466 1.6624 1.6624 1.8373 1.8373 2.5883 2.5883 2.6888 2.6888 2.7263 2.7263 3.2451 3.2451 4.0062 4.0062 4.0791 4.0791 4.2735 4.2735 4.5043 4.5043 4.7875 4.7875 5.9316 5.9316 13.7839 13.7839 k = 0.4508 0.4508 0.4508 ( 3388 PWs) bands (ev): -19.6210 -19.6210 -12.0227 -12.0227 -11.9235 -11.9235 -11.8981 -11.8981 -9.9201 -9.9201 -4.4833 -4.4833 -3.6572 -3.6572 -3.6512 -3.6512 1.7622 1.7622 1.9094 1.9094 2.6146 2.6146 2.6853 2.6853 2.7224 2.7224 3.2129 3.2129 4.0387 4.0387 4.0951 4.0951 4.2790 4.2790 4.4573 4.4573 4.6923 4.6923 5.8578 5.8578 13.7856 13.7856 k = 0.4590 0.4590 0.4590 ( 3388 PWs) bands (ev): -19.6208 -19.6208 -11.9969 -11.9969 -11.9245 -11.9245 -11.9009 -11.9009 -9.9582 -9.9582 -4.4858 -4.4858 -3.6594 -3.6594 -3.6552 -3.6552 1.8569 1.8569 1.9739 1.9739 2.6351 2.6351 2.6842 2.6842 2.7193 2.7193 3.1705 3.1705 4.0756 4.0756 4.1132 4.1132 4.2836 4.2836 4.4177 4.4177 4.6035 4.6035 5.7910 5.7910 13.7848 13.7848 k = 0.4672 0.4672 0.4672 ( 3400 PWs) bands (ev): -19.6207 -19.6207 -11.9767 -11.9767 -11.9234 -11.9234 -11.9033 -11.9033 -9.9902 -9.9902 -4.4878 -4.4878 -3.6612 -3.6612 -3.6585 -3.6585 1.9440 1.9440 2.0293 2.0293 2.6490 2.6490 2.6869 2.6869 2.7171 2.7171 3.1216 3.1216 4.1148 4.1148 4.1341 4.1341 4.2873 4.2873 4.3840 4.3840 4.5219 4.5219 5.7327 5.7327 13.7826 13.7826 k = 0.4754 0.4754 0.4754 ( 3400 PWs) bands (ev): -19.6206 -19.6206 -11.9634 -11.9634 -11.9197 -11.9197 -11.9052 -11.9052 -10.0156 -10.0156 -4.4895 -4.4895 -3.6626 -3.6626 -3.6611 -3.6611 2.0203 2.0203 2.0742 2.0742 2.6561 2.6561 2.6941 2.6941 2.7156 2.7156 3.0711 3.0711 4.1540 4.1540 4.1585 4.1585 4.2901 4.2901 4.3546 4.3546 4.4482 4.4482 5.6846 5.6846 13.7799 13.7799 k = 0.4836 0.4836 0.4836 ( 3406 PWs) bands (ev): -19.6205 -19.6205 -11.9564 -11.9564 -11.9141 -11.9141 -11.9065 -11.9065 -10.0342 -10.0342 -4.4906 -4.4906 -3.6637 -3.6637 -3.6630 -3.6630 2.0810 2.0810 2.1075 2.1075 2.6590 2.6590 2.7033 2.7033 2.7147 2.7147 3.0256 3.0256 4.1869 4.1869 4.1909 4.1909 4.2915 4.2915 4.3283 4.3283 4.3833 4.3833 5.6487 5.6487 13.7776 13.7776 k = 0.4918 0.4918 0.4918 ( 3418 PWs) bands (ev): -19.6205 -19.6205 -11.9535 -11.9535 -11.9094 -11.9094 -11.9073 -11.9073 -10.0454 -10.0454 -4.4913 -4.4913 -3.6643 -3.6643 -3.6641 -3.6641 2.1208 2.1208 2.1278 2.1278 2.6601 2.6601 2.7111 2.7111 2.7143 2.7143 2.9927 2.9927 4.2184 4.2184 4.2228 4.2228 4.2895 4.2895 4.3070 4.3070 4.3294 4.3294 5.6263 5.6263 13.7759 13.7759 k = 0.5000 0.5000 0.5000 ( 3448 PWs) bands (ev): -19.6205 -19.6205 -11.9528 -11.9528 -11.9076 -11.9076 -11.9076 -11.9076 -10.0492 -10.0492 -4.4916 -4.4916 -3.6645 -3.6645 -3.6645 -3.6645 2.1347 2.1347 2.1347 2.1347 2.6605 2.6605 2.7141 2.7141 2.7141 2.7141 2.9804 2.9804 4.2396 4.2396 4.2396 4.2396 4.2822 4.2822 4.3006 4.3006 4.3006 4.3006 5.6187 5.6187 13.7754 13.7754 k = 0.5000 0.5000 0.5000 ( 3448 PWs) bands (ev): -19.6205 -19.6205 -11.9528 -11.9528 -11.9076 -11.9076 -11.9076 -11.9076 -10.0492 -10.0492 -4.4916 -4.4916 -3.6645 -3.6645 -3.6645 -3.6645 2.1347 2.1347 2.1347 2.1347 2.6605 2.6605 2.7141 2.7141 2.7141 2.7141 2.9804 2.9804 4.2396 4.2396 4.2396 4.2396 4.2822 4.2822 4.3006 4.3006 4.3006 4.3006 5.6187 5.6187 13.7754 13.7754 k = 0.4900 0.5000 0.4900 ( 3414 PWs) bands (ev): -19.6205 -19.6205 -11.9535 -11.9535 -11.9093 -11.9093 -11.9074 -11.9074 -10.0455 -10.0455 -4.4913 -4.4913 -3.6643 -3.6643 -3.6641 -3.6641 2.1185 2.1185 2.1303 2.1303 2.6601 2.6601 2.7112 2.7112 2.7141 2.7141 2.9925 2.9925 4.2164 4.2164 4.2251 4.2251 4.2897 4.2897 4.3069 4.3069 4.3288 4.3288 5.6263 5.6263 13.7759 13.7759 k = 0.4800 0.5000 0.4800 ( 3398 PWs) bands (ev): -19.6205 -19.6205 -11.9563 -11.9563 -11.9139 -11.9139 -11.9067 -11.9067 -10.0343 -10.0343 -4.4906 -4.4906 -3.6637 -3.6637 -3.6630 -3.6630 2.0722 2.0722 2.1172 2.1172 2.6591 2.6591 2.7039 2.7039 2.7141 2.7141 3.0250 3.0250 4.1793 4.1793 4.1997 4.1997 4.2922 4.2922 4.3287 4.3287 4.3807 4.3807 5.6486 5.6486 13.7776 13.7776 k = 0.4700 0.5000 0.4700 ( 3390 PWs) bands (ev): -19.6206 -19.6206 -11.9627 -11.9627 -11.9197 -11.9197 -11.9057 -11.9057 -10.0159 -10.0159 -4.4895 -4.4895 -3.6627 -3.6627 -3.6611 -3.6611 2.0020 2.0020 2.0952 2.0952 2.6568 2.6568 2.6946 2.6946 2.7143 2.7143 3.0698 3.0698 4.1410 4.1410 4.1738 4.1738 4.2912 4.2912 4.3551 4.3551 4.4427 4.4427 5.6848 5.6848 13.7800 13.7800 k = 0.4600 0.5000 0.4600 ( 3390 PWs) bands (ev): -19.6207 -19.6207 -11.9748 -11.9748 -11.9244 -11.9244 -11.9040 -11.9040 -9.9906 -9.9906 -4.4879 -4.4879 -3.6613 -3.6613 -3.6585 -3.6585 1.9142 1.9142 2.0644 2.0644 2.6524 2.6524 2.6858 2.6858 2.7149 2.7149 3.1195 3.1195 4.1021 4.1021 4.1502 4.1502 4.2891 4.2891 4.3830 4.3830 4.5134 4.5134 5.7337 5.7337 13.7829 13.7829 k = 0.4500 0.5000 0.4500 ( 3390 PWs) bands (ev): -19.6208 -19.6208 -11.9932 -11.9932 -11.9271 -11.9271 -11.9016 -11.9016 -9.9588 -9.9588 -4.4858 -4.4858 -3.6595 -3.6595 -3.6552 -3.6552 1.8142 1.8142 2.0247 2.0247 2.6438 2.6438 2.6797 2.6797 2.7161 2.7161 3.1690 3.1690 4.0626 4.0626 4.1294 4.1294 4.2862 4.2862 4.4120 4.4120 4.5928 4.5928 5.7939 5.7939 13.7858 13.7858 k = 0.4400 0.5000 0.4400 ( 3390 PWs) bands (ev): -19.6210 -19.6210 -12.0170 -12.0170 -11.9283 -11.9283 -11.8985 -11.8985 -9.9210 -9.9210 -4.4833 -4.4833 -3.6573 -3.6573 -3.6513 -3.6513 1.7056 1.7056 1.9763 1.9763 2.6306 2.6306 2.6773 2.6773 2.7178 2.7178 3.2149 3.2149 4.0228 4.0228 4.1113 4.1113 4.2826 4.2826 4.4426 4.4426 4.6808 4.6808 5.8638 5.8638 13.7881 13.7881 k = 0.4300 0.5000 0.4300 ( 3390 PWs) bands (ev): -19.6211 -19.6211 -12.0452 -12.0452 -11.9288 -11.9288 -11.8944 -11.8944 -9.8777 -9.8777 -4.4805 -4.4805 -3.6548 -3.6548 -3.6467 -3.6467 1.5913 1.5913 1.9196 1.9196 2.6136 2.6136 2.6778 2.6778 2.7203 2.7203 3.2556 3.2556 3.9835 3.9835 4.0953 4.0953 4.2783 4.2783 4.4750 4.4750 4.7772 4.7772 5.9420 5.9420 13.7890 13.7890 k = 0.4200 0.5000 0.4200 ( 3398 PWs) bands (ev): -19.6214 -19.6214 -12.0768 -12.0768 -11.9290 -11.9290 -11.8894 -11.8894 -9.8294 -9.8294 -4.4772 -4.4772 -3.6519 -3.6519 -3.6415 -3.6415 1.4730 1.4730 1.8550 1.8550 2.5939 2.5939 2.6805 2.6805 2.7236 2.7236 3.2902 3.2902 3.9450 3.9450 4.0809 4.0809 4.2733 4.2733 4.5094 4.5094 4.8815 4.8815 6.0272 6.0272 13.7881 13.7881 k = 0.4100 0.5000 0.4100 ( 3392 PWs) bands (ev): -19.6216 -19.6216 -12.1112 -12.1112 -11.9291 -11.9291 -11.8835 -11.8835 -9.7765 -9.7765 -4.4736 -4.4736 -3.6487 -3.6487 -3.6357 -3.6357 1.3520 1.3520 1.7830 1.7830 2.5720 2.5720 2.6849 2.6849 2.7276 2.7276 3.3187 3.3187 3.9079 3.9079 4.0676 4.0676 4.2676 4.2676 4.5459 4.5459 4.9929 4.9929 6.1184 6.1184 13.7852 13.7852 k = 0.4000 0.5000 0.4000 ( 3388 PWs) bands (ev): -19.6218 -19.6218 -12.1478 -12.1478 -11.9292 -11.9292 -11.8766 -11.8766 -9.7196 -9.7196 -4.4697 -4.4697 -3.6451 -3.6451 -3.6294 -3.6294 1.2295 1.2295 1.7044 1.7044 2.5483 2.5483 2.6908 2.6908 2.7323 2.7323 3.3413 3.3413 3.8725 3.8725 4.0548 4.0548 4.2612 4.2612 4.5843 4.5843 5.1107 5.1107 6.2145 6.2145 13.7801 13.7801 k = 0.3900 0.5000 0.3900 ( 3388 PWs) bands (ev): -19.6221 -19.6221 -12.1861 -12.1861 -11.9294 -11.9294 -11.8688 -11.8688 -9.6590 -9.6590 -4.4654 -4.4654 -3.6412 -3.6412 -3.6227 -3.6227 1.1060 1.1060 1.6199 1.6199 2.5230 2.5230 2.6981 2.6981 2.7378 2.7378 3.3586 3.3586 3.8394 3.8394 4.0422 4.0422 4.2541 4.2541 4.6246 4.6246 5.2341 5.2341 6.3146 6.3146 13.7733 13.7733 k = 0.3800 0.5000 0.3800 ( 3380 PWs) bands (ev): -19.6224 -19.6224 -12.2257 -12.2257 -11.9297 -11.9297 -11.8603 -11.8603 -9.5952 -9.5952 -4.4609 -4.4609 -3.6371 -3.6371 -3.6155 -3.6155 0.9822 0.9822 1.5300 1.5300 2.4965 2.4965 2.7067 2.7067 2.7441 2.7441 3.3711 3.3711 3.8086 3.8086 4.0296 4.0296 4.2464 4.2464 4.6664 4.6664 5.3621 5.3621 6.4182 6.4182 13.7648 13.7648 k = 0.3700 0.5000 0.3700 ( 3380 PWs) bands (ev): -19.6227 -19.6227 -12.2664 -12.2664 -11.9301 -11.9301 -11.8509 -11.8509 -9.5285 -9.5285 -4.4562 -4.4562 -3.6326 -3.6326 -3.6080 -3.6080 0.8585 0.8585 1.4354 1.4354 2.4688 2.4688 2.7165 2.7165 2.7512 2.7512 3.3794 3.3794 3.7804 3.7804 4.0167 4.0167 4.2378 4.2378 4.7095 4.7095 5.4941 5.4941 6.5245 6.5245 13.7552 13.7552 k = 0.3600 0.5000 0.3600 ( 3384 PWs) bands (ev): -19.6231 -19.6231 -12.3077 -12.3077 -11.9305 -11.9305 -11.8408 -11.8408 -9.4593 -9.4593 -4.4512 -4.4512 -3.6279 -3.6279 -3.6002 -3.6002 0.7354 0.7354 1.3368 1.3368 2.4402 2.4402 2.7273 2.7273 2.7593 2.7593 3.3841 3.3841 3.7550 3.7550 4.0034 4.0034 4.2286 4.2286 4.7536 4.7536 5.6291 5.6291 6.6331 6.6331 13.7445 13.7445 k = 0.3500 0.5000 0.3500 ( 3380 PWs) bands (ev): -19.6234 -19.6234 -12.3494 -12.3494 -11.9309 -11.9309 -11.8300 -11.8300 -9.3877 -9.3877 -4.4461 -4.4461 -3.6229 -3.6229 -3.5922 -3.5922 0.6131 0.6131 1.2347 1.2347 2.4109 2.4109 2.7390 2.7390 2.7684 2.7684 3.3857 3.3857 3.7324 3.7324 3.9898 3.9898 4.2186 4.2186 4.7986 4.7986 5.7667 5.7667 6.7436 6.7436 13.7329 13.7329 k = 0.3400 0.5000 0.3400 ( 3382 PWs) bands (ev): -19.6238 -19.6238 -12.3913 -12.3913 -11.9314 -11.9314 -11.8187 -11.8187 -9.3142 -9.3142 -4.4409 -4.4409 -3.6177 -3.6177 -3.5840 -3.5840 0.4920 0.4920 1.1297 1.1297 2.3811 2.3811 2.7512 2.7512 2.7787 2.7787 3.3845 3.3845 3.7125 3.7125 3.9757 3.9757 4.2079 4.2079 4.8442 4.8442 5.9062 5.9062 6.8554 6.8554 13.7202 13.7202 k = 0.3300 0.5000 0.3300 ( 3386 PWs) bands (ev): -19.6242 -19.6242 -12.4332 -12.4332 -11.9319 -11.9319 -11.8067 -11.8067 -9.2390 -9.2390 -4.4355 -4.4355 -3.6123 -3.6123 -3.5757 -3.5757 0.3721 0.3721 1.0223 1.0223 2.3509 2.3509 2.7638 2.7638 2.7904 2.7904 3.3813 3.3813 3.6954 3.6954 3.9611 3.9611 4.1965 4.1965 4.8902 4.8902 6.0470 6.0470 6.9683 6.9683 13.7055 13.7055 k = 0.3200 0.5000 0.3200 ( 3384 PWs) bands (ev): -19.6246 -19.6246 -12.4749 -12.4749 -11.9323 -11.9323 -11.7942 -11.7942 -9.1623 -9.1623 -4.4300 -4.4300 -3.6068 -3.6068 -3.5674 -3.5674 0.2539 0.2539 0.9129 0.9129 2.3206 2.3206 2.7765 2.7765 2.8038 2.8038 3.3763 3.3763 3.6807 3.6807 3.9462 3.9462 4.1843 4.1843 4.9364 4.9364 6.1887 6.1887 7.0819 7.0819 13.6847 13.6847 k = 0.3100 0.5000 0.3100 ( 3380 PWs) bands (ev): -19.6251 -19.6251 -12.5162 -12.5162 -11.9328 -11.9328 -11.7812 -11.7812 -9.0842 -9.0842 -4.4245 -4.4245 -3.6011 -3.6011 -3.5591 -3.5591 0.1374 0.1374 0.8019 0.8019 2.2902 2.2902 2.7893 2.7893 2.8187 2.8187 3.3701 3.3701 3.6684 3.6684 3.9309 3.9309 4.1714 4.1714 4.9827 4.9827 6.3308 6.3308 7.1960 7.1960 13.6515 13.6515 k = 0.3000 0.5000 0.3000 ( 3384 PWs) bands (ev): -19.6255 -19.6255 -12.5570 -12.5570 -11.9332 -11.9332 -11.7678 -11.7678 -9.0051 -9.0051 -4.4190 -4.4190 -3.5952 -3.5952 -3.5509 -3.5509 0.0227 0.0227 0.6898 0.6898 2.2600 2.2600 2.8021 2.8021 2.8351 2.8351 3.3632 3.3632 3.6580 3.6580 3.9152 3.9152 4.1577 4.1577 5.0289 5.0289 6.4729 6.4729 7.3102 7.3102 13.6094 13.6094 k = 0.2900 0.5000 0.2900 ( 3374 PWs) bands (ev): -19.6260 -19.6260 -12.5972 -12.5972 -11.9336 -11.9336 -11.7540 -11.7540 -8.9251 -8.9251 -4.4135 -4.4135 -3.5893 -3.5893 -3.5429 -3.5429 -0.0899 -0.0899 0.5769 0.5769 2.2301 2.2301 2.8152 2.8152 2.8529 2.8529 3.3559 3.3559 3.6494 3.6494 3.8993 3.8993 4.1432 4.1432 5.0748 5.0748 6.6146 6.6146 7.4244 7.4244 13.5633 13.5633 k = 0.2800 0.5000 0.2800 ( 3374 PWs) bands (ev): -19.6264 -19.6264 -12.6367 -12.6367 -11.9340 -11.9340 -11.7398 -11.7398 -8.8444 -8.8444 -4.4081 -4.4081 -3.5832 -3.5832 -3.5351 -3.5351 -0.2003 -0.2003 0.4636 0.4636 2.2005 2.2005 2.8286 2.8286 2.8718 2.8718 3.3487 3.3487 3.6423 3.6423 3.8832 3.8832 4.1280 4.1280 5.1203 5.1203 6.7556 6.7556 7.5383 7.5383 13.5147 13.5147 k = 0.2700 0.5000 0.2700 ( 3380 PWs) bands (ev): -19.6269 -19.6269 -12.6754 -12.6754 -11.9343 -11.9343 -11.7254 -11.7254 -8.7631 -8.7631 -4.4027 -4.4027 -3.5772 -3.5772 -3.5275 -3.5275 -0.3084 -0.3084 0.3501 0.3501 2.1715 2.1715 2.8424 2.8424 2.8916 2.8916 3.3419 3.3419 3.6364 3.6364 3.8670 3.8670 4.1120 4.1120 5.1653 5.1653 6.8955 6.8955 7.6516 7.6516 13.4644 13.4644 k = 0.2600 0.5000 0.2600 ( 3384 PWs) bands (ev): -19.6274 -19.6274 -12.7131 -12.7131 -11.9346 -11.9346 -11.7108 -11.7108 -8.6815 -8.6815 -4.3974 -4.3974 -3.5710 -3.5710 -3.5203 -3.5203 -0.4140 -0.4140 0.2369 0.2369 2.1431 2.1431 2.8569 2.8569 2.9122 2.9122 3.3356 3.3356 3.6315 3.6315 3.8507 3.8507 4.0953 4.0953 5.2097 5.2097 7.0340 7.0340 7.7642 7.7642 13.4127 13.4127 k = 0.2500 0.5000 0.2500 ( 3380 PWs) bands (ev): -19.6279 -19.6279 -12.7499 -12.7499 -11.9348 -11.9348 -11.6960 -11.6960 -8.5998 -8.5998 -4.3922 -4.3922 -3.5649 -3.5649 -3.5133 -3.5133 -0.5172 -0.5172 0.1243 0.1243 2.1154 2.1154 2.8719 2.8719 2.9335 2.9335 3.3303 3.3303 3.6275 3.6275 3.8344 3.8344 4.0778 4.0778 5.2534 5.2534 7.1707 7.1707 7.8758 7.8758 13.3601 13.3601 k = 0.2400 0.5000 0.2400 ( 3392 PWs) bands (ev): -19.6284 -19.6284 -12.7856 -12.7856 -11.9350 -11.9350 -11.6811 -11.6811 -8.5181 -8.5181 -4.3871 -4.3871 -3.5588 -3.5588 -3.5068 -3.5068 -0.6177 -0.6177 0.0125 0.0125 2.0885 2.0885 2.8875 2.8875 2.9553 2.9553 3.3260 3.3260 3.6241 3.6241 3.8181 3.8181 4.0595 4.0595 5.2962 5.2962 7.3053 7.3053 7.9862 7.9862 13.3066 13.3066 k = 0.2300 0.5000 0.2300 ( 3392 PWs) bands (ev): -19.6289 -19.6289 -12.8201 -12.8201 -11.9351 -11.9351 -11.6661 -11.6661 -8.4366 -8.4366 -4.3823 -4.3823 -3.5527 -3.5527 -3.5006 -3.5006 -0.7155 -0.7155 -0.0981 -0.0981 2.0625 2.0625 2.9038 2.9038 2.9776 2.9776 3.3228 3.3228 3.6213 3.6213 3.8020 3.8020 4.0405 4.0405 5.3381 5.3381 7.4374 7.4374 8.0952 8.0952 13.2527 13.2527 k = 0.2200 0.5000 0.2200 ( 3390 PWs) bands (ev): -19.6294 -19.6294 -12.8536 -12.8536 -11.9351 -11.9351 -11.6512 -11.6512 -8.3556 -8.3556 -4.3775 -4.3775 -3.5466 -3.5466 -3.4948 -3.4948 -0.8105 -0.8105 -0.2072 -0.2072 2.0373 2.0373 2.9208 2.9208 3.0003 3.0003 3.3208 3.3208 3.6190 3.6190 3.7861 3.7861 4.0207 4.0207 5.3790 5.3790 7.5668 7.5668 8.2025 8.2025 13.1984 13.1984 k = 0.2100 0.5000 0.2100 ( 3386 PWs) bands (ev): -19.6299 -19.6299 -12.8858 -12.8858 -11.9351 -11.9351 -11.6363 -11.6363 -8.2751 -8.2751 -4.3730 -4.3730 -3.5407 -3.5407 -3.4895 -3.4895 -0.9026 -0.9026 -0.3146 -0.3146 2.0131 2.0131 2.9385 2.9385 3.0233 3.0233 3.3201 3.3201 3.6169 3.6169 3.7705 3.7705 4.0003 4.0003 5.4188 5.4188 7.6931 7.6931 8.3079 8.3079 13.1440 13.1440 k = 0.2000 0.5000 0.2000 ( 3378 PWs) bands (ev): -19.6304 -19.6304 -12.9167 -12.9167 -11.9351 -11.9351 -11.6216 -11.6216 -8.1955 -8.1955 -4.3687 -4.3687 -3.5348 -3.5348 -3.4846 -3.4846 -0.9917 -0.9917 -0.4198 -0.4198 1.9900 1.9900 2.9568 2.9568 3.0465 3.0465 3.3207 3.3207 3.6152 3.6152 3.7551 3.7551 3.9791 3.9791 5.4573 5.4573 7.8160 7.8160 8.4113 8.4113 13.0898 13.0898 k = 0.1900 0.5000 0.1900 ( 3390 PWs) bands (ev): -19.6309 -19.6309 -12.9463 -12.9463 -11.9350 -11.9350 -11.6071 -11.6071 -8.1170 -8.1170 -4.3646 -4.3646 -3.5291 -3.5291 -3.4801 -3.4801 -1.0779 -1.0779 -0.5225 -0.5225 1.9678 1.9678 2.9758 2.9758 3.0697 3.0697 3.3224 3.3224 3.6135 3.6135 3.7402 3.7402 3.9572 3.9572 5.4946 5.4946 7.9351 7.9351 8.5123 8.5123 13.0359 13.0359 k = 0.1800 0.5000 0.1800 ( 3386 PWs) bands (ev): -19.6313 -19.6313 -12.9746 -12.9746 -11.9348 -11.9348 -11.5928 -11.5928 -8.0398 -8.0398 -4.3607 -4.3607 -3.5235 -3.5235 -3.4761 -3.4761 -1.1610 -1.1610 -0.6225 -0.6225 1.9467 1.9467 2.9956 2.9956 3.0928 3.0928 3.3253 3.3253 3.6121 3.6121 3.7256 3.7256 3.9347 3.9347 5.5305 5.5305 8.0501 8.0501 8.6107 8.6107 12.9826 12.9826 k = 0.1700 0.5000 0.1700 ( 3378 PWs) bands (ev): -19.6318 -19.6318 -13.0016 -13.0016 -11.9346 -11.9346 -11.5788 -11.5788 -7.9641 -7.9641 -4.3570 -4.3570 -3.5181 -3.5181 -3.4724 -3.4724 -1.2410 -1.2410 -0.7193 -0.7193 1.9267 1.9267 3.0159 3.0159 3.1158 3.1158 3.3293 3.3293 3.6106 3.6106 3.7116 3.7116 3.9115 3.9115 5.5649 5.5649 8.1608 8.1608 8.7063 8.7063 12.9302 12.9302 k = 0.1600 0.5000 0.1600 ( 3378 PWs) bands (ev): -19.6322 -19.6322 -13.0271 -13.0271 -11.9344 -11.9344 -11.5653 -11.5653 -7.8902 -7.8902 -4.3536 -4.3536 -3.5129 -3.5129 -3.4692 -3.4692 -1.3178 -1.3178 -0.8126 -0.8126 1.9078 1.9078 3.0370 3.0370 3.1386 3.1386 3.3343 3.3343 3.6092 3.6092 3.6981 3.6981 3.8877 3.8877 5.5978 5.5978 8.2667 8.2667 8.7988 8.7988 12.8789 12.8789 k = 0.1500 0.5000 0.1500 ( 3394 PWs) bands (ev): -19.6327 -19.6327 -13.0512 -13.0512 -11.9341 -11.9341 -11.5522 -11.5522 -7.8184 -7.8184 -4.3504 -4.3504 -3.5078 -3.5078 -3.4663 -3.4663 -1.3914 -1.3914 -0.9020 -0.9020 1.8900 1.8900 3.0587 3.0587 3.1610 3.1610 3.3401 3.3401 3.6078 3.6078 3.6852 3.6852 3.8633 3.8633 5.6291 5.6291 8.3676 8.3676 8.8879 8.8879 12.8289 12.8289 k = 0.1400 0.5000 0.1400 ( 3394 PWs) bands (ev): -19.6331 -19.6331 -13.0738 -13.0738 -11.9338 -11.9338 -11.5396 -11.5396 -7.7489 -7.7489 -4.3474 -4.3474 -3.5030 -3.5030 -3.4637 -3.4637 -1.4617 -1.4617 -0.9872 -0.9872 1.8733 1.8733 3.0810 3.0810 3.1830 3.1830 3.3467 3.3467 3.6062 3.6062 3.6729 3.6729 3.8384 3.8384 5.6587 5.6587 8.4631 8.4631 8.9734 8.9734 12.7806 12.7806 k = 0.1300 0.5000 0.1300 ( 3394 PWs) bands (ev): -19.6335 -19.6335 -13.0950 -13.0950 -11.9335 -11.9335 -11.5276 -11.5276 -7.6822 -7.6822 -4.3446 -4.3446 -3.4985 -3.4985 -3.4615 -3.4615 -1.5286 -1.5286 -1.0678 -1.0678 1.8578 1.8578 3.1040 3.1040 3.2043 3.2043 3.3539 3.3539 3.6046 3.6046 3.6613 3.6613 3.8129 3.8129 5.6866 5.6866 8.5531 8.5531 9.0550 9.0550 12.7341 12.7341 k = 0.1200 0.5000 0.1200 ( 3398 PWs) bands (ev): -19.6339 -19.6339 -13.1147 -13.1147 -11.9332 -11.9332 -11.5162 -11.5162 -7.6185 -7.6185 -4.3421 -4.3421 -3.4941 -3.4941 -3.4595 -3.4595 -1.5920 -1.5920 -1.1435 -1.1435 1.8434 1.8434 3.1275 3.1275 3.2249 3.2249 3.3614 3.3614 3.6028 3.6028 3.6505 3.6505 3.7869 3.7869 5.7127 5.7127 8.6372 8.6372 9.1322 9.1322 12.6897 12.6897 k = 0.1100 0.5000 0.1100 ( 3406 PWs) bands (ev): -19.6342 -19.6342 -13.1328 -13.1328 -11.9329 -11.9329 -11.5054 -11.5054 -7.5581 -7.5581 -4.3399 -4.3399 -3.4901 -3.4901 -3.4578 -3.4578 -1.6518 -1.6518 -1.2140 -1.2140 1.8301 1.8301 3.1516 3.1516 3.2447 3.2447 3.3692 3.3692 3.6008 3.6008 3.6405 3.6405 3.7605 3.7605 5.7369 5.7369 8.7153 8.7153 9.2049 9.2049 12.6477 12.6477 k = 0.1000 0.5000 0.1000 ( 3408 PWs) bands (ev): -19.6346 -19.6346 -13.1494 -13.1494 -11.9325 -11.9325 -11.4955 -11.4955 -7.5014 -7.5014 -4.3378 -4.3378 -3.4864 -3.4864 -3.4562 -3.4562 -1.7079 -1.7079 -1.2789 -1.2789 1.8180 1.8180 3.1763 3.1763 3.2636 3.2636 3.3771 3.3771 3.5987 3.5987 3.6312 3.6312 3.7338 3.7338 5.7592 5.7592 8.7871 8.7871 9.2728 9.2728 12.6083 12.6083 k = 0.0900 0.5000 0.0900 ( 3404 PWs) bands (ev): -19.6349 -19.6349 -13.1645 -13.1645 -11.9322 -11.9322 -11.4863 -11.4863 -7.4487 -7.4487 -4.3359 -4.3359 -3.4830 -3.4830 -3.4549 -3.4549 -1.7599 -1.7599 -1.3380 -1.3380 1.8070 1.8070 3.2014 3.2014 3.2813 3.2813 3.3850 3.3850 3.5963 3.5963 3.6229 3.6229 3.7067 3.7067 5.7795 5.7795 8.8525 8.8525 9.3354 9.3354 12.5718 12.5718 k = 0.0800 0.5000 0.0800 ( 3402 PWs) bands (ev): -19.6352 -19.6352 -13.1781 -13.1781 -11.9319 -11.9319 -11.4779 -11.4779 -7.4004 -7.4004 -4.3343 -4.3343 -3.4799 -3.4799 -3.4538 -3.4538 -1.8077 -1.8077 -1.3911 -1.3911 1.7972 1.7972 3.2270 3.2270 3.2978 3.2978 3.3925 3.3925 3.5937 3.5937 3.6155 3.6155 3.6793 3.6793 5.7978 5.7978 8.9113 8.9113 9.3924 9.3924 12.5385 12.5385 k = 0.0700 0.5000 0.0700 ( 3406 PWs) bands (ev): -19.6354 -19.6354 -13.1900 -13.1900 -11.9316 -11.9316 -11.4704 -11.4704 -7.3567 -7.3567 -4.3329 -4.3329 -3.4772 -3.4772 -3.4528 -3.4528 -1.8510 -1.8510 -1.4382 -1.4382 1.7885 1.7885 3.2529 3.2529 3.3130 3.3130 3.3997 3.3997 3.5909 3.5909 3.6091 3.6091 3.6518 3.6518 5.8141 5.8141 8.9633 8.9633 9.4436 9.4436 12.5085 12.5085 k = 0.0600 0.5000 0.0600 ( 3406 PWs) bands (ev): -19.6356 -19.6356 -13.2004 -13.2004 -11.9314 -11.9314 -11.4639 -11.4639 -7.3182 -7.3182 -4.3316 -4.3316 -3.4748 -3.4748 -3.4519 -3.4519 -1.8895 -1.8895 -1.4790 -1.4790 1.7810 1.7810 3.2791 3.2791 3.3267 3.3267 3.4063 3.4063 3.5880 3.5880 3.6033 3.6033 3.6245 3.6245 5.8283 5.8283 9.0086 9.0086 9.4887 9.4887 12.4820 12.4820 k = 0.0500 0.5000 0.0500 ( 3406 PWs) bands (ev): -19.6358 -19.6358 -13.2092 -13.2092 -11.9311 -11.9311 -11.4583 -11.4583 -7.2849 -7.2849 -4.3306 -4.3306 -3.4728 -3.4728 -3.4511 -3.4511 -1.9227 -1.9227 -1.5136 -1.5136 1.7746 1.7746 3.3053 3.3053 3.3387 3.3387 3.4123 3.4123 3.5850 3.5850 3.5928 3.5928 3.6027 3.6027 5.8403 5.8403 9.0471 9.0471 9.5273 9.5273 12.4593 12.4593 k = 0.0400 0.5000 0.0400 ( 3406 PWs) bands (ev): -19.6360 -19.6360 -13.2164 -13.2164 -11.9310 -11.9310 -11.4536 -11.4536 -7.2573 -7.2573 -4.3298 -4.3298 -3.4711 -3.4711 -3.4505 -3.4505 -1.9505 -1.9505 -1.5419 -1.5419 1.7694 1.7694 3.3312 3.3312 3.3493 3.3493 3.4177 3.4177 3.5671 3.5671 3.5823 3.5823 3.5972 3.5972 5.8502 5.8502 9.0786 9.0786 9.5593 9.5593 12.4404 12.4404 k = 0.0300 0.5000 0.0300 ( 3406 PWs) bands (ev): -19.6361 -19.6361 -13.2221 -13.2221 -11.9308 -11.9308 -11.4500 -11.4500 -7.2356 -7.2356 -4.3291 -4.3291 -3.4699 -3.4699 -3.4500 -3.4500 -1.9724 -1.9724 -1.5639 -1.5639 1.7653 1.7653 3.3528 3.3528 3.3616 3.3616 3.4225 3.4225 3.5398 3.5398 3.5799 3.5799 3.5944 3.5944 5.8579 5.8579 9.1032 9.1032 9.5844 9.5844 12.4256 12.4256 k = 0.0200 0.5000 0.0200 ( 3402 PWs) bands (ev): -19.6362 -19.6362 -13.2261 -13.2261 -11.9307 -11.9307 -11.4474 -11.4474 -7.2199 -7.2199 -4.3287 -4.3287 -3.4690 -3.4690 -3.4496 -3.4496 -1.9883 -1.9883 -1.5796 -1.5796 1.7624 1.7624 3.3612 3.3612 3.3833 3.3833 3.4274 3.4274 3.5131 3.5131 3.5780 3.5780 3.5924 3.5924 5.8634 5.8634 9.1207 9.1207 9.6025 9.6025 12.4150 12.4150 k = 0.0100 0.5000 0.0100 ( 3394 PWs) bands (ev): -19.6362 -19.6362 -13.2285 -13.2285 -11.9306 -11.9306 -11.4458 -11.4458 -7.2104 -7.2104 -4.3284 -4.3284 -3.4684 -3.4684 -3.4494 -3.4494 -1.9979 -1.9979 -1.5890 -1.5890 1.7607 1.7607 3.3651 3.3651 3.4014 3.4014 3.4349 3.4349 3.4887 3.4887 3.5769 3.5769 3.5913 3.5913 5.8668 5.8668 9.1313 9.1313 9.6134 9.6134 12.4086 12.4086 k = 0.0000 0.5000-0.0000 ( 3394 PWs) bands (ev): -19.6362 -19.6362 -13.2293 -13.2293 -11.9306 -11.9306 -11.4453 -11.4453 -7.2072 -7.2072 -4.3283 -4.3283 -3.4683 -3.4683 -3.4493 -3.4493 -2.0011 -2.0011 -1.5921 -1.5921 1.7601 1.7601 3.3663 3.3663 3.4079 3.4079 3.4426 3.4426 3.4749 3.4749 3.5765 3.5765 3.5909 3.5909 5.8679 5.8679 9.1348 9.1348 9.6170 9.6170 12.4064 12.4064 k = 0.5000 0.5000-0.0000 ( 3388 PWs) bands (ev): -19.6274 -19.6274 -12.6075 -12.6075 -11.9569 -11.9569 -11.9273 -11.9273 -8.3937 -8.3937 -4.3743 -4.3743 -3.5658 -3.5658 -3.4545 -3.4545 -1.6631 -1.6631 2.1269 2.1269 2.2324 2.2324 2.3338 2.3338 2.6501 2.6501 3.2459 3.2459 3.2485 3.2485 4.2761 4.2761 4.5017 4.5017 4.9671 4.9671 5.5396 5.5396 9.0194 9.0194 13.4057 13.4057 k = 0.5000 0.5000 0.0143 ( 3388 PWs) bands (ev): -19.6274 -19.6274 -12.6065 -12.6065 -11.9569 -11.9569 -11.9272 -11.9272 -8.3972 -8.3972 -4.3745 -4.3745 -3.5660 -3.5660 -3.4549 -3.4549 -1.6574 -1.6574 2.1269 2.1269 2.2334 2.2334 2.3344 2.3344 2.6501 2.6501 3.2461 3.2461 3.2495 3.2495 4.2762 4.2762 4.5015 4.5015 4.9660 4.9660 5.5380 5.5380 9.0130 9.0130 13.4072 13.4072 k = 0.5000 0.5000 0.0286 ( 3380 PWs) bands (ev): -19.6274 -19.6274 -12.6037 -12.6037 -11.9568 -11.9568 -11.9271 -11.9271 -8.4076 -8.4076 -4.3752 -4.3752 -3.5666 -3.5666 -3.4563 -3.4563 -1.6404 -1.6404 2.1269 2.1269 2.2362 2.2362 2.3362 2.3362 2.6501 2.6501 3.2469 3.2469 3.2526 3.2526 4.2763 4.2763 4.5010 4.5010 4.9628 4.9628 5.5335 5.5335 8.9937 8.9937 13.4117 13.4117 k = 0.5000 0.5000 0.0429 ( 3380 PWs) bands (ev): -19.6273 -19.6273 -12.5989 -12.5989 -11.9566 -11.9566 -11.9269 -11.9269 -8.4248 -8.4248 -4.3764 -4.3764 -3.5676 -3.5676 -3.4585 -3.4585 -1.6121 -1.6121 2.1270 2.1270 2.2410 2.2410 2.3391 2.3391 2.6501 2.6501 3.2481 3.2481 3.2578 3.2578 4.2765 4.2765 4.5000 4.5000 4.9574 4.9574 5.5259 5.5259 8.9618 8.9618 13.4192 13.4192 k = 0.5000 0.5000 0.0571 ( 3380 PWs) bands (ev): -19.6272 -19.6272 -12.5923 -12.5923 -11.9563 -11.9563 -11.9266 -11.9266 -8.4486 -8.4486 -4.3780 -4.3780 -3.5690 -3.5690 -3.4617 -3.4617 -1.5728 -1.5728 2.1271 2.1271 2.2475 2.2475 2.3433 2.3433 2.6501 2.6501 3.2498 3.2498 3.2650 3.2650 4.2767 4.2767 4.4987 4.4987 4.9499 4.9499 5.5154 5.5154 8.9176 8.9176 13.4297 13.4297 k = 0.5000 0.5000 0.0714 ( 3396 PWs) bands (ev): -19.6271 -19.6271 -12.5838 -12.5838 -11.9559 -11.9559 -11.9263 -11.9263 -8.4787 -8.4787 -4.3800 -4.3800 -3.5707 -3.5707 -3.4657 -3.4657 -1.5228 -1.5228 2.1273 2.1273 2.2558 2.2558 2.3486 2.3486 2.6502 2.6502 3.2520 3.2520 3.2742 3.2742 4.2770 4.2770 4.4969 4.4969 4.9403 4.9403 5.5019 5.5019 8.8615 8.8615 13.4431 13.4431 k = 0.5000 0.5000 0.0857 ( 3392 PWs) bands (ev): -19.6269 -19.6269 -12.5735 -12.5735 -11.9555 -11.9555 -11.9259 -11.9259 -8.5147 -8.5147 -4.3825 -4.3825 -3.5729 -3.5729 -3.4705 -3.4705 -1.4625 -1.4625 2.1274 2.1274 2.2659 2.2659 2.3551 2.3551 2.6503 2.6503 3.2546 3.2546 3.2854 3.2854 4.2774 4.2774 4.4946 4.4946 4.9289 4.9289 5.4856 5.4856 8.7941 8.7941 13.4594 13.4594 k = 0.5000 0.5000 0.1000 ( 3384 PWs) bands (ev): -19.6268 -19.6268 -12.5613 -12.5613 -11.9550 -11.9550 -11.9254 -11.9254 -8.5563 -8.5563 -4.3854 -4.3854 -3.5753 -3.5753 -3.4760 -3.4760 -1.3922 -1.3922 2.1276 2.1276 2.2775 2.2775 2.3626 2.3626 2.6504 2.6504 3.2576 3.2576 3.2986 3.2986 4.2778 4.2778 4.4918 4.4918 4.9157 4.9157 5.4664 5.4664 8.7161 8.7161 13.4784 13.4784 k = 0.5000 0.5000 0.1143 ( 3396 PWs) bands (ev): -19.6266 -19.6266 -12.5474 -12.5474 -11.9545 -11.9545 -11.9248 -11.9248 -8.6030 -8.6030 -4.3886 -4.3886 -3.5781 -3.5781 -3.4822 -3.4822 -1.3125 -1.3125 2.1279 2.1279 2.2907 2.2907 2.3713 2.3713 2.6507 2.6507 3.2611 3.2611 3.3136 3.3136 4.2783 4.2783 4.4883 4.4883 4.9008 4.9008 5.4446 5.4446 8.6279 8.6279 13.5001 13.5001 k = 0.5000 0.5000 0.1286 ( 3396 PWs) bands (ev): -19.6264 -19.6264 -12.5317 -12.5317 -11.9539 -11.9539 -11.9242 -11.9242 -8.6543 -8.6543 -4.3923 -4.3923 -3.5812 -3.5812 -3.4891 -3.4891 -1.2238 -1.2238 2.1281 2.1281 2.3052 2.3052 2.3809 2.3809 2.6510 2.6510 3.2648 3.2648 3.3305 3.3305 4.2788 4.2788 4.4840 4.4840 4.8845 4.8845 5.4201 5.4201 8.5305 8.5305 13.5243 13.5243 k = 0.5000 0.5000 0.1429 ( 3392 PWs) bands (ev): -19.6261 -19.6261 -12.5143 -12.5143 -11.9532 -11.9532 -11.9236 -11.9236 -8.7099 -8.7099 -4.3962 -4.3962 -3.5845 -3.5845 -3.4966 -3.4966 -1.1266 -1.1266 2.1284 2.1284 2.3211 2.3211 2.3916 2.3916 2.6515 2.6515 3.2689 3.2689 3.3492 3.3492 4.2794 4.2794 4.4789 4.4789 4.8669 4.8669 5.3932 5.3932 8.4245 8.4245 13.5510 13.5510 k = 0.5000 0.5000 0.1571 ( 3392 PWs) bands (ev): -19.6259 -19.6259 -12.4952 -12.4952 -11.9525 -11.9525 -11.9229 -11.9229 -8.7690 -8.7690 -4.4004 -4.4004 -3.5881 -3.5881 -3.5046 -3.5046 -1.0215 -1.0215 2.1287 2.1287 2.3380 2.3380 2.4032 2.4032 2.6520 2.6520 3.2733 3.2733 3.3696 3.3696 4.2800 4.2800 4.4728 4.4728 4.8482 4.8482 5.3638 5.3638 8.3107 8.3107 13.5799 13.5799 k = 0.5000 0.5000 0.1714 ( 3392 PWs) bands (ev): -19.6256 -19.6256 -12.4745 -12.4745 -11.9518 -11.9518 -11.9221 -11.9221 -8.8314 -8.8314 -4.4049 -4.4049 -3.5920 -3.5920 -3.5130 -3.5130 -0.9090 -0.9090 2.1290 2.1290 2.3560 2.3560 2.4157 2.4157 2.6528 2.6528 3.2778 3.2778 3.3918 3.3918 4.2806 4.2806 4.4655 4.4655 4.8287 4.8287 5.3321 5.3321 8.1898 8.1898 13.6109 13.6109 k = 0.5000 0.5000 0.1857 ( 3384 PWs) bands (ev): -19.6253 -19.6253 -12.4522 -12.4522 -11.9509 -11.9509 -11.9213 -11.9213 -8.8964 -8.8964 -4.4096 -4.4096 -3.5960 -3.5960 -3.5218 -3.5218 -0.7896 -0.7896 2.1293 2.1293 2.3748 2.3748 2.4290 2.4290 2.6536 2.6536 3.2825 3.2825 3.4156 3.4156 4.2813 4.2813 4.4569 4.4569 4.8086 4.8086 5.2983 5.2983 8.0626 8.0626 13.6437 13.6437 k = 0.5000 0.5000 0.2000 ( 3380 PWs) bands (ev): -19.6250 -19.6250 -12.4285 -12.4285 -11.9501 -11.9501 -11.9205 -11.9205 -8.9636 -8.9636 -4.4145 -4.4145 -3.6001 -3.6001 -3.5308 -3.5308 -0.6640 -0.6640 2.1296 2.1296 2.3943 2.3943 2.4430 2.4430 2.6547 2.6547 3.2872 3.2872 3.4410 3.4410 4.2820 4.2820 4.4469 4.4469 4.7883 4.7883 5.2625 5.2625 7.9298 7.9298 13.6780 13.6780 k = 0.5000 0.5000 0.2143 ( 3396 PWs) bands (ev): -19.6247 -19.6247 -12.4034 -12.4034 -11.9492 -11.9492 -11.9196 -11.9196 -9.0325 -9.0325 -4.4196 -4.4196 -3.6044 -3.6044 -3.5401 -3.5401 -0.5326 -0.5326 2.1299 2.1299 2.4143 2.4143 2.4577 2.4577 2.6558 2.6558 3.2919 3.2919 3.4680 3.4680 4.2826 4.2826 4.4352 4.4352 4.7678 4.7678 5.2247 5.2247 7.7922 7.7922 13.7137 13.7137 k = 0.5000 0.5000 0.2286 ( 3388 PWs) bands (ev): -19.6244 -19.6244 -12.3770 -12.3770 -11.9483 -11.9483 -11.9188 -11.9188 -9.1026 -9.1026 -4.4248 -4.4248 -3.6088 -3.6088 -3.5494 -3.5494 -0.3959 -0.3959 2.1303 2.1303 2.4347 2.4347 2.4730 2.4730 2.6572 2.6572 3.2964 3.2964 3.4965 3.4965 4.2833 4.2833 4.4218 4.4218 4.7475 4.7475 5.1852 5.1852 7.6506 7.6506 13.7503 13.7504 k = 0.5000 0.5000 0.2429 ( 3396 PWs) bands (ev): -19.6241 -19.6241 -12.3495 -12.3495 -11.9474 -11.9474 -11.9179 -11.9179 -9.1735 -9.1735 -4.4300 -4.4300 -3.6132 -3.6132 -3.5589 -3.5589 -0.2545 -0.2545 2.1306 2.1306 2.4552 2.4552 2.4888 2.4888 2.6587 2.6587 3.3005 3.3005 3.5265 3.5265 4.2840 4.2840 4.4066 4.4066 4.7276 4.7276 5.1441 5.1441 7.5059 7.5059 13.7573 13.7779 k = 0.5000 0.5000 0.2571 ( 3396 PWs) bands (ev): -19.6238 -19.6238 -12.3209 -12.3209 -11.9465 -11.9465 -11.9170 -11.9170 -9.2447 -9.2447 -4.4353 -4.4353 -3.6176 -3.6176 -3.5683 -3.5683 -0.1089 -0.1089 2.1310 2.1310 2.4758 2.4758 2.5049 2.5049 2.6603 2.6603 3.3042 3.3042 3.5579 3.5579 4.2845 4.2845 4.3896 4.3896 4.7081 4.7081 5.1015 5.1015 7.3587 7.3587 13.7707 13.8252 k = 0.5000 0.5000 0.2714 ( 3388 PWs) bands (ev): -19.6235 -19.6235 -12.2915 -12.2915 -11.9455 -11.9455 -11.9161 -11.9161 -9.3158 -9.3158 -4.4405 -4.4405 -3.6220 -3.6220 -3.5776 -3.5776 0.0403 0.0403 2.1313 2.1313 2.4961 2.4961 2.5212 2.5212 2.6621 2.6621 3.3072 3.3072 3.5907 3.5907 4.2850 4.2850 4.3711 4.3711 4.6890 4.6890 5.0575 5.0575 7.2101 7.2101 13.7822 13.7822 k = 0.5000 0.5000 0.2857 ( 3380 PWs) bands (ev): -19.6232 -19.6232 -12.2613 -12.2613 -11.9446 -11.9446 -11.9152 -11.9152 -9.3863 -9.3863 -4.4457 -4.4457 -3.6264 -3.6264 -3.5867 -3.5867 0.1926 0.1926 2.1317 2.1317 2.5161 2.5161 2.5377 2.5377 2.6640 2.6640 3.3091 3.3091 3.6249 3.6249 4.2852 4.2852 4.3514 4.3514 4.6703 4.6703 5.0123 5.0123 7.0610 7.0610 13.7917 13.7917 k = 0.5000 0.5000 0.3000 ( 3376 PWs) bands (ev): -19.6229 -19.6229 -12.2306 -12.2306 -11.9436 -11.9436 -11.9144 -11.9144 -9.4558 -9.4558 -4.4508 -4.4508 -3.6306 -3.6306 -3.5956 -3.5956 0.3474 0.3474 2.1320 2.1320 2.5355 2.5355 2.5542 2.5542 2.6661 2.6661 3.3097 3.3097 3.6604 3.6604 4.2848 4.2848 4.3311 4.3311 4.6517 4.6517 4.9661 4.9661 6.9122 6.9122 13.7993 13.7993 k = 0.5000 0.5000 0.3143 ( 3384 PWs) bands (ev): -19.6226 -19.6226 -12.1997 -12.1997 -11.9426 -11.9426 -11.9136 -11.9136 -9.5238 -9.5238 -4.4557 -4.4557 -3.6347 -3.6347 -3.6042 -3.6042 0.5042 0.5042 2.1323 2.1323 2.5541 2.5541 2.5705 2.5705 2.6684 2.6684 3.3085 3.3085 3.6971 3.6971 4.2825 4.2825 4.3120 4.3120 4.6329 4.6329 4.9188 4.9188 6.7651 6.7651 13.8047 13.8047 k = 0.5000 0.5000 0.3286 ( 3376 PWs) bands (ev): -19.6223 -19.6223 -12.1687 -12.1687 -11.9416 -11.9416 -11.9128 -11.9128 -9.5899 -9.5899 -4.4605 -4.4605 -3.6387 -3.6387 -3.6123 -3.6123 0.6622 0.6622 2.1327 2.1327 2.5718 2.5718 2.5866 2.5866 2.6709 2.6709 3.3050 3.3050 3.7350 3.7350 4.2738 4.2738 4.2992 4.2992 4.6135 4.6135 4.8708 4.8708 6.6208 6.6208 13.8081 13.8081 k = 0.5000 0.5000 0.3429 ( 3392 PWs) bands (ev): -19.6220 -19.6220 -12.1380 -12.1380 -11.9406 -11.9406 -11.9120 -11.9120 -9.6536 -9.6536 -4.4650 -4.4650 -3.6425 -3.6425 -3.6201 -3.6201 0.8208 0.8208 2.1330 2.1330 2.5883 2.5883 2.6022 2.6022 2.6737 2.6737 3.2986 3.2986 3.7741 3.7741 4.2571 4.2571 4.2949 4.2949 4.5933 4.5933 4.8220 4.8220 6.4805 6.4805 13.8093 13.8093 k = 0.5000 0.5000 0.3571 ( 3392 PWs) bands (ev): -19.6218 -19.6218 -12.1080 -12.1080 -11.9395 -11.9395 -11.9113 -11.9113 -9.7144 -9.7144 -4.4693 -4.4693 -3.6460 -3.6460 -3.6274 -3.6274 0.9792 0.9792 2.1332 2.1332 2.6033 2.6033 2.6173 2.6173 2.6768 2.6768 3.2885 3.2885 3.8144 3.8144 4.2384 4.2384 4.2939 4.2939 4.5716 4.5716 4.7727 4.7727 6.3458 6.3458 13.8086 13.8086 k = 0.5000 0.5000 0.3714 ( 3392 PWs) bands (ev): -19.6216 -19.6216 -12.0790 -12.0790 -11.9383 -11.9383 -11.9106 -11.9106 -9.7719 -9.7719 -4.4733 -4.4733 -3.6494 -3.6494 -3.6341 -3.6341 1.1364 1.1364 2.1335 2.1335 2.6167 2.6167 2.6316 2.6316 2.6803 2.6803 3.2740 3.2740 3.8557 3.8557 4.2209 4.2209 4.2937 4.2937 4.5481 4.5481 4.7230 4.7230 6.2182 6.2182 13.8062 13.8062 k = 0.5000 0.5000 0.3857 ( 3388 PWs) bands (ev): -19.6213 -19.6213 -12.0515 -12.0515 -11.9370 -11.9370 -11.9100 -11.9100 -9.8254 -9.8254 -4.4770 -4.4770 -3.6524 -3.6524 -3.6403 -3.6403 1.2913 1.2913 2.1338 2.1338 2.6282 2.6282 2.6451 2.6451 2.6844 2.6844 3.2542 3.2542 3.8980 3.8980 4.2059 4.2059 4.2939 4.2939 4.5225 4.5225 4.6729 4.6729 6.0993 6.0993 13.8025 13.8025 k = 0.5000 0.5000 0.4000 ( 3388 PWs) bands (ev): -19.6211 -19.6211 -12.0262 -12.0262 -11.9353 -11.9353 -11.9094 -11.9094 -9.8745 -9.8745 -4.4803 -4.4803 -3.6551 -3.6551 -3.6458 -3.6458 1.4425 1.4425 2.1340 2.1340 2.6376 2.6376 2.6577 2.6577 2.6890 2.6890 3.2284 3.2284 3.9413 3.9413 4.1946 4.1946 4.2941 4.2941 4.4945 4.4945 4.6227 4.6227 5.9909 5.9909 13.7980 13.7980 k = 0.5000 0.5000 0.4143 ( 3396 PWs) bands (ev): -19.6210 -19.6210 -12.0037 -12.0037 -11.9330 -11.9330 -11.9090 -11.9090 -9.9185 -9.9185 -4.4832 -4.4832 -3.6576 -3.6576 -3.6506 -3.6506 1.5883 1.5883 2.1342 2.1342 2.6450 2.6450 2.6693 2.6693 2.6940 2.6940 3.1962 3.1962 3.9855 3.9855 4.1876 4.1876 4.2943 4.2943 4.4642 4.4642 4.5723 4.5723 5.8943 5.8943 13.7932 13.7932 k = 0.5000 0.5000 0.4286 ( 3396 PWs) bands (ev): -19.6208 -19.6208 -11.9848 -11.9848 -11.9298 -11.9298 -11.9085 -11.9085 -9.9570 -9.9570 -4.4857 -4.4857 -3.6596 -3.6596 -3.6548 -3.6548 1.7264 1.7264 2.1343 2.1343 2.6505 2.6505 2.6799 2.6799 2.6992 2.6992 3.1577 3.1577 4.0305 4.0305 4.1856 4.1856 4.2945 4.2945 4.4318 4.4318 4.5220 4.5220 5.8111 5.8111 13.7884 13.7884 k = 0.5000 0.5000 0.4429 ( 3396 PWs) bands (ev): -19.6207 -19.6207 -11.9706 -11.9706 -11.9252 -11.9252 -11.9082 -11.9082 -9.9894 -9.9894 -4.4878 -4.4878 -3.6614 -3.6614 -3.6583 -3.6583 1.8535 1.8535 2.1345 2.1345 2.6545 2.6545 2.6895 2.6895 2.7041 2.7041 3.1141 3.1141 4.0761 4.0761 4.1891 4.1891 4.2947 4.2947 4.3981 4.3981 4.4720 4.4720 5.7422 5.7422 13.7841 13.7841 k = 0.5000 0.5000 0.4571 ( 3396 PWs) bands (ev): -19.6206 -19.6206 -11.9613 -11.9613 -11.9193 -11.9193 -11.9079 -11.9079 -10.0152 -10.0152 -4.4894 -4.4894 -3.6627 -3.6627 -3.6610 -3.6610 1.9650 1.9650 2.1346 2.1346 2.6573 2.6573 2.6982 2.6982 2.7083 2.7083 3.0682 3.0682 4.1223 4.1223 4.1980 4.1980 4.2946 4.2946 4.3643 4.3643 4.4224 4.4224 5.6882 5.6882 13.7804 13.7804 k = 0.5000 0.5000 0.4714 ( 3408 PWs) bands (ev): -19.6205 -19.6205 -11.9561 -11.9561 -11.9134 -11.9134 -11.9077 -11.9077 -10.0340 -10.0340 -4.4906 -4.4906 -3.6637 -3.6637 -3.6629 -3.6629 2.0545 2.0545 2.1347 2.1347 2.6591 2.6591 2.7059 2.7059 2.7115 2.7115 3.0251 3.0251 4.1684 4.1684 4.2119 4.2119 4.2941 4.2941 4.3321 4.3321 4.3738 4.3738 5.6496 5.6496 13.7777 13.7777 k = 0.5000 0.5000 0.4857 ( 3416 PWs) bands (ev): -19.6205 -19.6205 -11.9535 -11.9535 -11.9091 -11.9091 -11.9076 -11.9076 -10.0454 -10.0454 -4.4913 -4.4913 -3.6643 -3.6643 -3.6641 -3.6641 2.1138 2.1138 2.1347 2.1347 2.6601 2.6601 2.7118 2.7118 2.7135 2.7135 2.9927 2.9927 4.2126 4.2126 4.2288 4.2288 4.2905 4.2905 4.3070 4.3070 4.3281 4.3281 5.6265 5.6265 13.7760 13.7760 k = 0.5000 0.5000 0.5000 ( 3448 PWs) bands (ev): -19.6205 -19.6205 -11.9528 -11.9528 -11.9076 -11.9076 -11.9076 -11.9076 -10.0492 -10.0492 -4.4916 -4.4916 -3.6645 -3.6645 -3.6645 -3.6645 2.1347 2.1347 2.1347 2.1347 2.6605 2.6605 2.7141 2.7141 2.7141 2.7141 2.9804 2.9804 4.2396 4.2396 4.2396 4.2396 4.2822 4.2822 4.3006 4.3006 4.3006 4.3006 5.6187 5.6187 13.7754 13.7754 Writing output data file RbIO3.save init_run : 0.24s CPU 0.35s WALL ( 1 calls) electrons : 101.58s CPU 103.85s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 101.58s CPU 103.84s 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 : 0.04s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 272 calls) cegterg : 94.21s CPU 95.64s WALL ( 477 calls) Called by sum_band: Called by *egterg: h_psi : 50.28s CPU 51.24s WALL ( 7934 calls) s_psi : 2.31s CPU 2.41s WALL ( 7934 calls) g_psi : 0.15s CPU 0.14s WALL ( 7185 calls) cdiaghg : 38.68s CPU 39.11s WALL ( 7457 calls) cegterg:over : 2.74s CPU 2.99s WALL ( 7185 calls) cegterg:upda : 2.44s CPU 2.47s WALL ( 7185 calls) cegterg:last : 1.38s CPU 1.29s WALL ( 1021 calls) cdiaghg:chol : 2.32s CPU 2.07s WALL ( 7457 calls) cdiaghg:inve : 1.29s CPU 1.25s WALL ( 7457 calls) cdiaghg:para : 2.28s CPU 2.15s WALL ( 14914 calls) Called by h_psi: h_psi:vloc : 44.48s CPU 45.47s WALL ( 7934 calls) h_psi:vnl : 5.67s CPU 5.65s WALL ( 7934 calls) add_vuspsi : 2.85s CPU 2.77s WALL ( 7934 calls) General routines calbec : 2.80s CPU 2.85s WALL ( 7934 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 41.79s CPU 42.60s WALL ( 550780 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.63s WALL ( 544 calls) Parallel routines fft_scatter : 15.28s CPU 15.39s WALL ( 550803 calls) PWSCF : 1m52.10s CPU 2m 7.30s WALL This run was terminated on: 11:20:39 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=