Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:36:19 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: ./Rb3AuO.save/ file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 101 44 13 4593 1347 213 Max 102 45 15 4595 1367 215 Sum 3657 1617 481 165381 48885 7689 bravais-lattice index = 14 lattice parameter (alat) = 10.3954 a.u. unit-cell volume = 1123.3664 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 424.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.395383 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 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 PseudoPot. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Rb 9.00 85.46780 Rb( 1.00) Au 11.00 196.96660 Au( 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= 225 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0172414 -0.0000000), wk = 0.0044444 k( 3) = ( 0.0000000 0.0344828 -0.0000000), wk = 0.0044444 k( 4) = ( 0.0000000 0.0517241 -0.0000000), wk = 0.0044444 k( 5) = ( 0.0000000 0.0689655 -0.0000000), wk = 0.0044444 k( 6) = ( 0.0000000 0.0862069 -0.0000000), wk = 0.0044444 k( 7) = ( 0.0000000 0.1034483 -0.0000000), wk = 0.0044444 k( 8) = ( 0.0000000 0.1206897 -0.0000000), wk = 0.0044444 k( 9) = ( 0.0000000 0.1379310 -0.0000000), wk = 0.0044444 k( 10) = ( 0.0000000 0.1551724 -0.0000000), wk = 0.0044444 k( 11) = ( 0.0000000 0.1724138 -0.0000000), wk = 0.0044444 k( 12) = ( 0.0000000 0.1896552 -0.0000000), wk = 0.0044444 k( 13) = ( 0.0000000 0.2068966 -0.0000000), wk = 0.0044444 k( 14) = ( 0.0000000 0.2241379 -0.0000000), wk = 0.0044444 k( 15) = ( 0.0000000 0.2413793 -0.0000000), wk = 0.0044444 k( 16) = ( 0.0000000 0.2586207 -0.0000000), wk = 0.0044444 k( 17) = ( 0.0000000 0.2758621 -0.0000000), wk = 0.0044444 k( 18) = ( 0.0000000 0.2931034 -0.0000000), wk = 0.0044444 k( 19) = ( 0.0000000 0.3103448 -0.0000000), wk = 0.0044444 k( 20) = ( 0.0000000 0.3275862 -0.0000000), wk = 0.0044444 k( 21) = ( 0.0000000 0.3448276 -0.0000000), wk = 0.0044444 k( 22) = ( 0.0000000 0.3620690 -0.0000000), wk = 0.0044444 k( 23) = ( 0.0000000 0.3793103 -0.0000000), wk = 0.0044444 k( 24) = ( 0.0000000 0.3965517 -0.0000000), wk = 0.0044444 k( 25) = ( 0.0000000 0.4137931 -0.0000000), wk = 0.0044444 k( 26) = ( 0.0000000 0.4310345 -0.0000000), wk = 0.0044444 k( 27) = ( 0.0000000 0.4482759 -0.0000000), wk = 0.0044444 k( 28) = ( 0.0000000 0.4655172 -0.0000000), wk = 0.0044444 k( 29) = ( 0.0000000 0.4827586 -0.0000000), wk = 0.0044444 k( 30) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0044444 k( 31) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0044444 k( 32) = ( 0.0172414 0.5000000 -0.0000000), wk = 0.0044444 k( 33) = ( 0.0344828 0.5000000 -0.0000000), wk = 0.0044444 k( 34) = ( 0.0517241 0.5000000 -0.0000000), wk = 0.0044444 k( 35) = ( 0.0689655 0.5000000 -0.0000000), wk = 0.0044444 k( 36) = ( 0.0862069 0.5000000 -0.0000000), wk = 0.0044444 k( 37) = ( 0.1034483 0.5000000 -0.0000000), wk = 0.0044444 k( 38) = ( 0.1206897 0.5000000 -0.0000000), wk = 0.0044444 k( 39) = ( 0.1379310 0.5000000 -0.0000000), wk = 0.0044444 k( 40) = ( 0.1551724 0.5000000 -0.0000000), wk = 0.0044444 k( 41) = ( 0.1724138 0.5000000 -0.0000000), wk = 0.0044444 k( 42) = ( 0.1896552 0.5000000 -0.0000000), wk = 0.0044444 k( 43) = ( 0.2068966 0.5000000 -0.0000000), wk = 0.0044444 k( 44) = ( 0.2241379 0.5000000 -0.0000000), wk = 0.0044444 k( 45) = ( 0.2413793 0.5000000 -0.0000000), wk = 0.0044444 k( 46) = ( 0.2586207 0.5000000 -0.0000000), wk = 0.0044444 k( 47) = ( 0.2758621 0.5000000 -0.0000000), wk = 0.0044444 k( 48) = ( 0.2931034 0.5000000 -0.0000000), wk = 0.0044444 k( 49) = ( 0.3103448 0.5000000 -0.0000000), wk = 0.0044444 k( 50) = ( 0.3275862 0.5000000 -0.0000000), wk = 0.0044444 k( 51) = ( 0.3448276 0.5000000 -0.0000000), wk = 0.0044444 k( 52) = ( 0.3620690 0.5000000 -0.0000000), wk = 0.0044444 k( 53) = ( 0.3793103 0.5000000 -0.0000000), wk = 0.0044444 k( 54) = ( 0.3965517 0.5000000 -0.0000000), wk = 0.0044444 k( 55) = ( 0.4137931 0.5000000 -0.0000000), wk = 0.0044444 k( 56) = ( 0.4310345 0.5000000 -0.0000000), wk = 0.0044444 k( 57) = ( 0.4482759 0.5000000 -0.0000000), wk = 0.0044444 k( 58) = ( 0.4655172 0.5000000 -0.0000000), wk = 0.0044444 k( 59) = ( 0.4827586 0.5000000 -0.0000000), wk = 0.0044444 k( 60) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0044444 k( 61) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0044444 k( 62) = ( 0.4878049 0.4878049 -0.0000000), wk = 0.0044444 k( 63) = ( 0.4756098 0.4756098 -0.0000000), wk = 0.0044444 k( 64) = ( 0.4634146 0.4634146 -0.0000000), wk = 0.0044444 k( 65) = ( 0.4512195 0.4512195 -0.0000000), wk = 0.0044444 k( 66) = ( 0.4390244 0.4390244 -0.0000000), wk = 0.0044444 k( 67) = ( 0.4268293 0.4268293 -0.0000000), wk = 0.0044444 k( 68) = ( 0.4146341 0.4146341 -0.0000000), wk = 0.0044444 k( 69) = ( 0.4024390 0.4024390 -0.0000000), wk = 0.0044444 k( 70) = ( 0.3902439 0.3902439 -0.0000000), wk = 0.0044444 k( 71) = ( 0.3780488 0.3780488 -0.0000000), wk = 0.0044444 k( 72) = ( 0.3658537 0.3658537 -0.0000000), wk = 0.0044444 k( 73) = ( 0.3536585 0.3536585 -0.0000000), wk = 0.0044444 k( 74) = ( 0.3414634 0.3414634 -0.0000000), wk = 0.0044444 k( 75) = ( 0.3292683 0.3292683 -0.0000000), wk = 0.0044444 k( 76) = ( 0.3170732 0.3170732 -0.0000000), wk = 0.0044444 k( 77) = ( 0.3048781 0.3048780 -0.0000000), wk = 0.0044444 k( 78) = ( 0.2926829 0.2926829 -0.0000000), wk = 0.0044444 k( 79) = ( 0.2804878 0.2804878 -0.0000000), wk = 0.0044444 k( 80) = ( 0.2682927 0.2682927 -0.0000000), wk = 0.0044444 k( 81) = ( 0.2560976 0.2560976 -0.0000000), wk = 0.0044444 k( 82) = ( 0.2439024 0.2439024 -0.0000000), wk = 0.0044444 k( 83) = ( 0.2317073 0.2317073 -0.0000000), wk = 0.0044444 k( 84) = ( 0.2195122 0.2195122 -0.0000000), wk = 0.0044444 k( 85) = ( 0.2073171 0.2073171 -0.0000000), wk = 0.0044444 k( 86) = ( 0.1951219 0.1951219 -0.0000000), wk = 0.0044444 k( 87) = ( 0.1829268 0.1829268 -0.0000000), wk = 0.0044444 k( 88) = ( 0.1707317 0.1707317 -0.0000000), wk = 0.0044444 k( 89) = ( 0.1585366 0.1585366 -0.0000000), wk = 0.0044444 k( 90) = ( 0.1463415 0.1463415 -0.0000000), wk = 0.0044444 k( 91) = ( 0.1341463 0.1341463 -0.0000000), wk = 0.0044444 k( 92) = ( 0.1219512 0.1219512 -0.0000000), wk = 0.0044444 k( 93) = ( 0.1097561 0.1097561 -0.0000000), wk = 0.0044444 k( 94) = ( 0.0975610 0.0975610 -0.0000000), wk = 0.0044444 k( 95) = ( 0.0853658 0.0853658 -0.0000000), wk = 0.0044444 k( 96) = ( 0.0731707 0.0731707 -0.0000000), wk = 0.0044444 k( 97) = ( 0.0609756 0.0609756 -0.0000000), wk = 0.0044444 k( 98) = ( 0.0487805 0.0487805 -0.0000000), wk = 0.0044444 k( 99) = ( 0.0365854 0.0365854 -0.0000000), wk = 0.0044444 k( 100) = ( 0.0243902 0.0243902 -0.0000000), wk = 0.0044444 k( 101) = ( 0.0121951 0.0121951 -0.0000000), wk = 0.0044444 k( 102) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 103) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 104) = ( 0.0100000 0.0100000 0.0100000), wk = 0.0044444 k( 105) = ( 0.0200000 0.0200000 0.0200000), wk = 0.0044444 k( 106) = ( 0.0300000 0.0300000 0.0300000), wk = 0.0044444 k( 107) = ( 0.0400000 0.0400000 0.0400000), wk = 0.0044444 k( 108) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0044444 k( 109) = ( 0.0600000 0.0600000 0.0600000), wk = 0.0044444 k( 110) = ( 0.0700000 0.0700000 0.0700000), wk = 0.0044444 k( 111) = ( 0.0800000 0.0800000 0.0800000), wk = 0.0044444 k( 112) = ( 0.0900000 0.0900000 0.0900000), wk = 0.0044444 k( 113) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0044444 k( 114) = ( 0.1100000 0.1100000 0.1100000), wk = 0.0044444 k( 115) = ( 0.1200000 0.1200000 0.1200000), wk = 0.0044444 k( 116) = ( 0.1300000 0.1300000 0.1300000), wk = 0.0044444 k( 117) = ( 0.1400000 0.1400000 0.1400000), wk = 0.0044444 k( 118) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0044444 k( 119) = ( 0.1600000 0.1600000 0.1600000), wk = 0.0044444 k( 120) = ( 0.1700000 0.1700000 0.1700000), wk = 0.0044444 k( 121) = ( 0.1800000 0.1800000 0.1800000), wk = 0.0044444 k( 122) = ( 0.1900000 0.1900000 0.1900000), wk = 0.0044444 k( 123) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0044444 k( 124) = ( 0.2100000 0.2100000 0.2100000), wk = 0.0044444 k( 125) = ( 0.2200000 0.2200000 0.2200000), wk = 0.0044444 k( 126) = ( 0.2300000 0.2300000 0.2300000), wk = 0.0044444 k( 127) = ( 0.2400000 0.2400000 0.2400000), wk = 0.0044444 k( 128) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0044444 k( 129) = ( 0.2600000 0.2600000 0.2600000), wk = 0.0044444 k( 130) = ( 0.2700000 0.2700000 0.2700000), wk = 0.0044444 k( 131) = ( 0.2800000 0.2800000 0.2800000), wk = 0.0044444 k( 132) = ( 0.2900000 0.2900000 0.2900000), wk = 0.0044444 k( 133) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0044444 k( 134) = ( 0.3100000 0.3100000 0.3100000), wk = 0.0044444 k( 135) = ( 0.3200000 0.3200000 0.3200000), wk = 0.0044444 k( 136) = ( 0.3300000 0.3300000 0.3300000), wk = 0.0044444 k( 137) = ( 0.3400000 0.3400000 0.3400000), wk = 0.0044444 k( 138) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0044444 k( 139) = ( 0.3600000 0.3600000 0.3600000), wk = 0.0044444 k( 140) = ( 0.3700000 0.3700000 0.3700000), wk = 0.0044444 k( 141) = ( 0.3800000 0.3800000 0.3800000), wk = 0.0044444 k( 142) = ( 0.3900000 0.3900000 0.3900000), wk = 0.0044444 k( 143) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0044444 k( 144) = ( 0.4100000 0.4100000 0.4100000), wk = 0.0044444 k( 145) = ( 0.4200000 0.4200000 0.4200000), wk = 0.0044444 k( 146) = ( 0.4300000 0.4300000 0.4300000), wk = 0.0044444 k( 147) = ( 0.4400000 0.4400000 0.4400000), wk = 0.0044444 k( 148) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0044444 k( 149) = ( 0.4600000 0.4600000 0.4600000), wk = 0.0044444 k( 150) = ( 0.4700000 0.4700000 0.4700000), wk = 0.0044444 k( 151) = ( 0.4800000 0.4800000 0.4800000), wk = 0.0044444 k( 152) = ( 0.4900000 0.4900000 0.4900000), wk = 0.0044444 k( 153) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044444 k( 154) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044444 k( 155) = ( 0.4878049 0.5000000 0.4878049), wk = 0.0044444 k( 156) = ( 0.4756098 0.5000000 0.4756098), wk = 0.0044444 k( 157) = ( 0.4634146 0.5000000 0.4634146), wk = 0.0044444 k( 158) = ( 0.4512195 0.5000000 0.4512195), wk = 0.0044444 k( 159) = ( 0.4390244 0.5000000 0.4390244), wk = 0.0044444 k( 160) = ( 0.4268293 0.5000000 0.4268293), wk = 0.0044444 k( 161) = ( 0.4146341 0.5000000 0.4146341), wk = 0.0044444 k( 162) = ( 0.4024390 0.5000000 0.4024390), wk = 0.0044444 k( 163) = ( 0.3902439 0.5000000 0.3902439), wk = 0.0044444 k( 164) = ( 0.3780488 0.5000000 0.3780488), wk = 0.0044444 k( 165) = ( 0.3658537 0.5000000 0.3658537), wk = 0.0044444 k( 166) = ( 0.3536585 0.5000000 0.3536585), wk = 0.0044444 k( 167) = ( 0.3414634 0.5000000 0.3414634), wk = 0.0044444 k( 168) = ( 0.3292683 0.5000000 0.3292683), wk = 0.0044444 k( 169) = ( 0.3170732 0.5000000 0.3170732), wk = 0.0044444 k( 170) = ( 0.3048781 0.5000000 0.3048780), wk = 0.0044444 k( 171) = ( 0.2926829 0.5000000 0.2926829), wk = 0.0044444 k( 172) = ( 0.2804878 0.5000000 0.2804878), wk = 0.0044444 k( 173) = ( 0.2682927 0.5000000 0.2682927), wk = 0.0044444 k( 174) = ( 0.2560976 0.5000000 0.2560976), wk = 0.0044444 k( 175) = ( 0.2439024 0.5000000 0.2439024), wk = 0.0044444 k( 176) = ( 0.2317073 0.5000000 0.2317073), wk = 0.0044444 k( 177) = ( 0.2195122 0.5000000 0.2195122), wk = 0.0044444 k( 178) = ( 0.2073171 0.5000000 0.2073171), wk = 0.0044444 k( 179) = ( 0.1951219 0.5000000 0.1951219), wk = 0.0044444 k( 180) = ( 0.1829268 0.5000000 0.1829268), wk = 0.0044444 k( 181) = ( 0.1707317 0.5000000 0.1707317), wk = 0.0044444 k( 182) = ( 0.1585366 0.5000000 0.1585366), wk = 0.0044444 k( 183) = ( 0.1463415 0.5000000 0.1463415), wk = 0.0044444 k( 184) = ( 0.1341463 0.5000000 0.1341463), wk = 0.0044444 k( 185) = ( 0.1219512 0.5000000 0.1219512), wk = 0.0044444 k( 186) = ( 0.1097561 0.5000000 0.1097561), wk = 0.0044444 k( 187) = ( 0.0975610 0.5000000 0.0975610), wk = 0.0044444 k( 188) = ( 0.0853658 0.5000000 0.0853658), wk = 0.0044444 k( 189) = ( 0.0731707 0.5000000 0.0731707), wk = 0.0044444 k( 190) = ( 0.0609756 0.5000000 0.0609756), wk = 0.0044444 k( 191) = ( 0.0487805 0.5000000 0.0487805), wk = 0.0044444 k( 192) = ( 0.0365854 0.5000000 0.0365854), wk = 0.0044444 k( 193) = ( 0.0243902 0.5000000 0.0243902), wk = 0.0044444 k( 194) = ( 0.0121951 0.5000000 0.0121951), wk = 0.0044444 k( 195) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0044444 k( 196) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0044444 k( 197) = ( 0.5000000 0.5000000 0.0172414), wk = 0.0044444 k( 198) = ( 0.5000000 0.5000000 0.0344828), wk = 0.0044444 k( 199) = ( 0.5000000 0.5000000 0.0517241), wk = 0.0044444 k( 200) = ( 0.5000000 0.5000000 0.0689655), wk = 0.0044444 k( 201) = ( 0.5000000 0.5000000 0.0862069), wk = 0.0044444 k( 202) = ( 0.5000000 0.5000000 0.1034483), wk = 0.0044444 k( 203) = ( 0.5000000 0.5000000 0.1206897), wk = 0.0044444 k( 204) = ( 0.5000000 0.5000000 0.1379310), wk = 0.0044444 k( 205) = ( 0.5000000 0.5000000 0.1551724), wk = 0.0044444 k( 206) = ( 0.5000000 0.5000000 0.1724138), wk = 0.0044444 k( 207) = ( 0.5000000 0.5000000 0.1896552), wk = 0.0044444 k( 208) = ( 0.5000000 0.5000000 0.2068965), wk = 0.0044444 k( 209) = ( 0.5000000 0.5000000 0.2241379), wk = 0.0044444 k( 210) = ( 0.5000000 0.5000000 0.2413793), wk = 0.0044444 k( 211) = ( 0.5000000 0.5000000 0.2586207), wk = 0.0044444 k( 212) = ( 0.5000000 0.5000000 0.2758621), wk = 0.0044444 k( 213) = ( 0.5000000 0.5000000 0.2931034), wk = 0.0044444 k( 214) = ( 0.5000000 0.5000000 0.3103448), wk = 0.0044444 k( 215) = ( 0.5000000 0.5000000 0.3275862), wk = 0.0044444 k( 216) = ( 0.5000000 0.5000000 0.3448276), wk = 0.0044444 k( 217) = ( 0.5000000 0.5000000 0.3620690), wk = 0.0044444 k( 218) = ( 0.5000000 0.5000000 0.3793103), wk = 0.0044444 k( 219) = ( 0.5000000 0.5000000 0.3965517), wk = 0.0044444 k( 220) = ( 0.5000000 0.5000000 0.4137931), wk = 0.0044444 k( 221) = ( 0.5000000 0.5000000 0.4310345), wk = 0.0044444 k( 222) = ( 0.5000000 0.5000000 0.4482759), wk = 0.0044444 k( 223) = ( 0.5000000 0.5000000 0.4655172), wk = 0.0044444 k( 224) = ( 0.5000000 0.5000000 0.4827586), wk = 0.0044444 k( 225) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0172414 0.0000000), wk = 0.0044444 k( 3) = ( 0.0000000 0.0344828 0.0000000), wk = 0.0044444 k( 4) = ( 0.0000000 0.0517241 0.0000000), wk = 0.0044444 k( 5) = ( 0.0000000 0.0689655 0.0000000), wk = 0.0044444 k( 6) = ( 0.0000000 0.0862069 0.0000000), wk = 0.0044444 k( 7) = ( 0.0000000 0.1034483 0.0000000), wk = 0.0044444 k( 8) = ( 0.0000000 0.1206897 0.0000000), wk = 0.0044444 k( 9) = ( 0.0000000 0.1379310 0.0000000), wk = 0.0044444 k( 10) = ( 0.0000000 0.1551724 0.0000000), wk = 0.0044444 k( 11) = ( 0.0000000 0.1724138 0.0000000), wk = 0.0044444 k( 12) = ( 0.0000000 0.1896552 0.0000000), wk = 0.0044444 k( 13) = ( 0.0000000 0.2068966 0.0000000), wk = 0.0044444 k( 14) = ( 0.0000000 0.2241379 0.0000000), wk = 0.0044444 k( 15) = ( 0.0000000 0.2413793 0.0000000), wk = 0.0044444 k( 16) = ( 0.0000000 0.2586207 0.0000000), wk = 0.0044444 k( 17) = ( 0.0000000 0.2758621 0.0000000), wk = 0.0044444 k( 18) = ( 0.0000000 0.2931034 0.0000000), wk = 0.0044444 k( 19) = ( 0.0000000 0.3103448 0.0000000), wk = 0.0044444 k( 20) = ( 0.0000000 0.3275862 0.0000000), wk = 0.0044444 k( 21) = ( 0.0000000 0.3448276 0.0000000), wk = 0.0044444 k( 22) = ( 0.0000000 0.3620690 0.0000000), wk = 0.0044444 k( 23) = ( 0.0000000 0.3793103 0.0000000), wk = 0.0044444 k( 24) = ( 0.0000000 0.3965517 0.0000000), wk = 0.0044444 k( 25) = ( 0.0000000 0.4137931 0.0000000), wk = 0.0044444 k( 26) = ( 0.0000000 0.4310345 0.0000000), wk = 0.0044444 k( 27) = ( 0.0000000 0.4482759 0.0000000), wk = 0.0044444 k( 28) = ( 0.0000000 0.4655172 0.0000000), wk = 0.0044444 k( 29) = ( 0.0000000 0.4827586 0.0000000), wk = 0.0044444 k( 30) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0044444 k( 31) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0044444 k( 32) = ( 0.0172414 0.5000000 0.0000000), wk = 0.0044444 k( 33) = ( 0.0344828 0.5000000 0.0000000), wk = 0.0044444 k( 34) = ( 0.0517241 0.5000000 0.0000000), wk = 0.0044444 k( 35) = ( 0.0689655 0.5000000 0.0000000), wk = 0.0044444 k( 36) = ( 0.0862069 0.5000000 0.0000000), wk = 0.0044444 k( 37) = ( 0.1034483 0.5000000 0.0000000), wk = 0.0044444 k( 38) = ( 0.1206897 0.5000000 0.0000000), wk = 0.0044444 k( 39) = ( 0.1379310 0.5000000 0.0000000), wk = 0.0044444 k( 40) = ( 0.1551724 0.5000000 0.0000000), wk = 0.0044444 k( 41) = ( 0.1724138 0.5000000 0.0000000), wk = 0.0044444 k( 42) = ( 0.1896552 0.5000000 0.0000000), wk = 0.0044444 k( 43) = ( 0.2068966 0.5000000 0.0000000), wk = 0.0044444 k( 44) = ( 0.2241379 0.5000000 0.0000000), wk = 0.0044444 k( 45) = ( 0.2413793 0.5000000 0.0000000), wk = 0.0044444 k( 46) = ( 0.2586207 0.5000000 0.0000000), wk = 0.0044444 k( 47) = ( 0.2758621 0.5000000 0.0000000), wk = 0.0044444 k( 48) = ( 0.2931034 0.5000000 0.0000000), wk = 0.0044444 k( 49) = ( 0.3103448 0.5000000 0.0000000), wk = 0.0044444 k( 50) = ( 0.3275862 0.5000000 0.0000000), wk = 0.0044444 k( 51) = ( 0.3448276 0.5000000 0.0000000), wk = 0.0044444 k( 52) = ( 0.3620690 0.5000000 0.0000000), wk = 0.0044444 k( 53) = ( 0.3793103 0.5000000 0.0000000), wk = 0.0044444 k( 54) = ( 0.3965517 0.5000000 0.0000000), wk = 0.0044444 k( 55) = ( 0.4137931 0.5000000 0.0000000), wk = 0.0044444 k( 56) = ( 0.4310345 0.5000000 0.0000000), wk = 0.0044444 k( 57) = ( 0.4482759 0.5000000 0.0000000), wk = 0.0044444 k( 58) = ( 0.4655172 0.5000000 0.0000000), wk = 0.0044444 k( 59) = ( 0.4827586 0.5000000 0.0000000), wk = 0.0044444 k( 60) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0044444 k( 61) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0044444 k( 62) = ( 0.4878049 0.4878049 0.0000000), wk = 0.0044444 k( 63) = ( 0.4756098 0.4756098 0.0000000), wk = 0.0044444 k( 64) = ( 0.4634146 0.4634146 0.0000000), wk = 0.0044444 k( 65) = ( 0.4512195 0.4512195 0.0000000), wk = 0.0044444 k( 66) = ( 0.4390244 0.4390244 0.0000000), wk = 0.0044444 k( 67) = ( 0.4268293 0.4268293 0.0000000), wk = 0.0044444 k( 68) = ( 0.4146341 0.4146341 0.0000000), wk = 0.0044444 k( 69) = ( 0.4024390 0.4024390 -0.0000000), wk = 0.0044444 k( 70) = ( 0.3902439 0.3902439 0.0000000), wk = 0.0044444 k( 71) = ( 0.3780488 0.3780488 0.0000000), wk = 0.0044444 k( 72) = ( 0.3658537 0.3658537 0.0000000), wk = 0.0044444 k( 73) = ( 0.3536585 0.3536585 -0.0000000), wk = 0.0044444 k( 74) = ( 0.3414634 0.3414634 0.0000000), wk = 0.0044444 k( 75) = ( 0.3292683 0.3292683 -0.0000000), wk = 0.0044444 k( 76) = ( 0.3170732 0.3170732 0.0000000), wk = 0.0044444 k( 77) = ( 0.3048781 0.3048781 0.0000000), wk = 0.0044444 k( 78) = ( 0.2926829 0.2926829 -0.0000000), wk = 0.0044444 k( 79) = ( 0.2804878 0.2804878 0.0000000), wk = 0.0044444 k( 80) = ( 0.2682927 0.2682927 0.0000000), wk = 0.0044444 k( 81) = ( 0.2560976 0.2560976 0.0000000), wk = 0.0044444 k( 82) = ( 0.2439024 0.2439024 0.0000000), wk = 0.0044444 k( 83) = ( 0.2317073 0.2317073 0.0000000), wk = 0.0044444 k( 84) = ( 0.2195122 0.2195122 0.0000000), wk = 0.0044444 k( 85) = ( 0.2073171 0.2073171 0.0000000), wk = 0.0044444 k( 86) = ( 0.1951219 0.1951219 0.0000000), wk = 0.0044444 k( 87) = ( 0.1829268 0.1829268 0.0000000), wk = 0.0044444 k( 88) = ( 0.1707317 0.1707317 0.0000000), wk = 0.0044444 k( 89) = ( 0.1585366 0.1585366 -0.0000000), wk = 0.0044444 k( 90) = ( 0.1463415 0.1463415 -0.0000000), wk = 0.0044444 k( 91) = ( 0.1341463 0.1341463 0.0000000), wk = 0.0044444 k( 92) = ( 0.1219512 0.1219512 0.0000000), wk = 0.0044444 k( 93) = ( 0.1097561 0.1097561 0.0000000), wk = 0.0044444 k( 94) = ( 0.0975610 0.0975610 0.0000000), wk = 0.0044444 k( 95) = ( 0.0853658 0.0853658 -0.0000000), wk = 0.0044444 k( 96) = ( 0.0731707 0.0731707 -0.0000000), wk = 0.0044444 k( 97) = ( 0.0609756 0.0609756 0.0000000), wk = 0.0044444 k( 98) = ( 0.0487805 0.0487805 0.0000000), wk = 0.0044444 k( 99) = ( 0.0365854 0.0365854 -0.0000000), wk = 0.0044444 k( 100) = ( 0.0243902 0.0243902 0.0000000), wk = 0.0044444 k( 101) = ( 0.0121951 0.0121951 0.0000000), wk = 0.0044444 k( 102) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 103) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 104) = ( 0.0100000 0.0100000 0.0100000), wk = 0.0044444 k( 105) = ( 0.0200000 0.0200000 0.0200000), wk = 0.0044444 k( 106) = ( 0.0300000 0.0300000 0.0300000), wk = 0.0044444 k( 107) = ( 0.0400000 0.0400000 0.0400000), wk = 0.0044444 k( 108) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0044444 k( 109) = ( 0.0600000 0.0600000 0.0600000), wk = 0.0044444 k( 110) = ( 0.0700000 0.0700000 0.0700000), wk = 0.0044444 k( 111) = ( 0.0800000 0.0800000 0.0800000), wk = 0.0044444 k( 112) = ( 0.0900000 0.0900000 0.0900000), wk = 0.0044444 k( 113) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0044444 k( 114) = ( 0.1100000 0.1100000 0.1100000), wk = 0.0044444 k( 115) = ( 0.1200000 0.1200000 0.1200000), wk = 0.0044444 k( 116) = ( 0.1300000 0.1300000 0.1300000), wk = 0.0044444 k( 117) = ( 0.1400000 0.1400000 0.1400000), wk = 0.0044444 k( 118) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0044444 k( 119) = ( 0.1600000 0.1600000 0.1600000), wk = 0.0044444 k( 120) = ( 0.1700000 0.1700000 0.1700000), wk = 0.0044444 k( 121) = ( 0.1800000 0.1800000 0.1800000), wk = 0.0044444 k( 122) = ( 0.1900000 0.1900000 0.1900000), wk = 0.0044444 k( 123) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0044444 k( 124) = ( 0.2100000 0.2100000 0.2100000), wk = 0.0044444 k( 125) = ( 0.2200000 0.2200000 0.2200000), wk = 0.0044444 k( 126) = ( 0.2300000 0.2300000 0.2300000), wk = 0.0044444 k( 127) = ( 0.2400000 0.2400000 0.2400000), wk = 0.0044444 k( 128) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0044444 k( 129) = ( 0.2600000 0.2600000 0.2600000), wk = 0.0044444 k( 130) = ( 0.2700000 0.2700000 0.2700000), wk = 0.0044444 k( 131) = ( 0.2800000 0.2800000 0.2800000), wk = 0.0044444 k( 132) = ( 0.2900000 0.2900000 0.2900000), wk = 0.0044444 k( 133) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0044444 k( 134) = ( 0.3100000 0.3100000 0.3100000), wk = 0.0044444 k( 135) = ( 0.3200000 0.3200000 0.3200000), wk = 0.0044444 k( 136) = ( 0.3300000 0.3300000 0.3300000), wk = 0.0044444 k( 137) = ( 0.3400000 0.3400000 0.3400000), wk = 0.0044444 k( 138) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0044444 k( 139) = ( 0.3600000 0.3600000 0.3600000), wk = 0.0044444 k( 140) = ( 0.3700000 0.3700000 0.3700000), wk = 0.0044444 k( 141) = ( 0.3800000 0.3800000 0.3800000), wk = 0.0044444 k( 142) = ( 0.3900000 0.3900000 0.3900000), wk = 0.0044444 k( 143) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0044444 k( 144) = ( 0.4100000 0.4100000 0.4100000), wk = 0.0044444 k( 145) = ( 0.4200000 0.4200000 0.4200000), wk = 0.0044444 k( 146) = ( 0.4300000 0.4300000 0.4300000), wk = 0.0044444 k( 147) = ( 0.4400000 0.4400000 0.4400000), wk = 0.0044444 k( 148) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0044444 k( 149) = ( 0.4600000 0.4600000 0.4600000), wk = 0.0044444 k( 150) = ( 0.4700000 0.4700000 0.4700000), wk = 0.0044444 k( 151) = ( 0.4800000 0.4800000 0.4800000), wk = 0.0044444 k( 152) = ( 0.4900000 0.4900000 0.4900000), wk = 0.0044444 k( 153) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044444 k( 154) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044444 k( 155) = ( 0.4878049 0.5000000 0.4878049), wk = 0.0044444 k( 156) = ( 0.4756098 0.5000000 0.4756098), wk = 0.0044444 k( 157) = ( 0.4634146 0.5000000 0.4634146), wk = 0.0044444 k( 158) = ( 0.4512195 0.5000000 0.4512195), wk = 0.0044444 k( 159) = ( 0.4390244 0.5000000 0.4390244), wk = 0.0044444 k( 160) = ( 0.4268293 0.5000000 0.4268293), wk = 0.0044444 k( 161) = ( 0.4146341 0.5000000 0.4146341), wk = 0.0044444 k( 162) = ( 0.4024390 0.5000000 0.4024390), wk = 0.0044444 k( 163) = ( 0.3902439 0.5000000 0.3902439), wk = 0.0044444 k( 164) = ( 0.3780488 0.5000000 0.3780488), wk = 0.0044444 k( 165) = ( 0.3658537 0.5000000 0.3658537), wk = 0.0044444 k( 166) = ( 0.3536585 0.5000000 0.3536585), wk = 0.0044444 k( 167) = ( 0.3414634 0.5000000 0.3414634), wk = 0.0044444 k( 168) = ( 0.3292683 0.5000000 0.3292683), wk = 0.0044444 k( 169) = ( 0.3170732 0.5000000 0.3170732), wk = 0.0044444 k( 170) = ( 0.3048781 0.5000000 0.3048781), wk = 0.0044444 k( 171) = ( 0.2926829 0.5000000 0.2926829), wk = 0.0044444 k( 172) = ( 0.2804878 0.5000000 0.2804878), wk = 0.0044444 k( 173) = ( 0.2682927 0.5000000 0.2682927), wk = 0.0044444 k( 174) = ( 0.2560976 0.5000000 0.2560976), wk = 0.0044444 k( 175) = ( 0.2439024 0.5000000 0.2439024), wk = 0.0044444 k( 176) = ( 0.2317073 0.5000000 0.2317073), wk = 0.0044444 k( 177) = ( 0.2195122 0.5000000 0.2195122), wk = 0.0044444 k( 178) = ( 0.2073171 0.5000000 0.2073171), wk = 0.0044444 k( 179) = ( 0.1951219 0.5000000 0.1951219), wk = 0.0044444 k( 180) = ( 0.1829268 0.5000000 0.1829268), wk = 0.0044444 k( 181) = ( 0.1707317 0.5000000 0.1707317), wk = 0.0044444 k( 182) = ( 0.1585366 0.5000000 0.1585366), wk = 0.0044444 k( 183) = ( 0.1463415 0.5000000 0.1463415), wk = 0.0044444 k( 184) = ( 0.1341463 0.5000000 0.1341463), wk = 0.0044444 k( 185) = ( 0.1219512 0.5000000 0.1219512), wk = 0.0044444 k( 186) = ( 0.1097561 0.5000000 0.1097561), wk = 0.0044444 k( 187) = ( 0.0975610 0.5000000 0.0975610), wk = 0.0044444 k( 188) = ( 0.0853658 0.5000000 0.0853658), wk = 0.0044444 k( 189) = ( 0.0731707 0.5000000 0.0731707), wk = 0.0044444 k( 190) = ( 0.0609756 0.5000000 0.0609756), wk = 0.0044444 k( 191) = ( 0.0487805 0.5000000 0.0487805), wk = 0.0044444 k( 192) = ( 0.0365854 0.5000000 0.0365854), wk = 0.0044444 k( 193) = ( 0.0243902 0.5000000 0.0243902), wk = 0.0044444 k( 194) = ( 0.0121951 0.5000000 0.0121951), wk = 0.0044444 k( 195) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0044444 k( 196) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0044444 k( 197) = ( 0.5000000 0.5000000 0.0172414), wk = 0.0044444 k( 198) = ( 0.5000000 0.5000000 0.0344828), wk = 0.0044444 k( 199) = ( 0.5000000 0.5000000 0.0517241), wk = 0.0044444 k( 200) = ( 0.5000000 0.5000000 0.0689655), wk = 0.0044444 k( 201) = ( 0.5000000 0.5000000 0.0862069), wk = 0.0044444 k( 202) = ( 0.5000000 0.5000000 0.1034483), wk = 0.0044444 k( 203) = ( 0.5000000 0.5000000 0.1206897), wk = 0.0044444 k( 204) = ( 0.5000000 0.5000000 0.1379310), wk = 0.0044444 k( 205) = ( 0.5000000 0.5000000 0.1551724), wk = 0.0044444 k( 206) = ( 0.5000000 0.5000000 0.1724138), wk = 0.0044444 k( 207) = ( 0.5000000 0.5000000 0.1896552), wk = 0.0044444 k( 208) = ( 0.5000000 0.5000000 0.2068966), wk = 0.0044444 k( 209) = ( 0.5000000 0.5000000 0.2241379), wk = 0.0044444 k( 210) = ( 0.5000000 0.5000000 0.2413793), wk = 0.0044444 k( 211) = ( 0.5000000 0.5000000 0.2586207), wk = 0.0044444 k( 212) = ( 0.5000000 0.5000000 0.2758621), wk = 0.0044444 k( 213) = ( 0.5000000 0.5000000 0.2931034), wk = 0.0044444 k( 214) = ( 0.5000000 0.5000000 0.3103448), wk = 0.0044444 k( 215) = ( 0.5000000 0.5000000 0.3275862), wk = 0.0044444 k( 216) = ( 0.5000000 0.5000000 0.3448276), wk = 0.0044444 k( 217) = ( 0.5000000 0.5000000 0.3620690), wk = 0.0044444 k( 218) = ( 0.5000000 0.5000000 0.3793103), wk = 0.0044444 k( 219) = ( 0.5000000 0.5000000 0.3965517), wk = 0.0044444 k( 220) = ( 0.5000000 0.5000000 0.4137931), wk = 0.0044444 k( 221) = ( 0.5000000 0.5000000 0.4310345), wk = 0.0044444 k( 222) = ( 0.5000000 0.5000000 0.4482759), wk = 0.0044444 k( 223) = ( 0.5000000 0.5000000 0.4655172), wk = 0.0044444 k( 224) = ( 0.5000000 0.5000000 0.4827586), wk = 0.0044444 k( 225) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044444 Dense grid: 165381 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 48885 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 352, 52) NL pseudopotentials 0.40 Mb ( 176, 150) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.04 Mb ( 4594) G-vector shells 0.01 Mb ( 788) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.12 Mb ( 352, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.24 Mb ( 150, 2, 52) The potential is recalculated from file : ./Rb3AuO.save/charge-density.dat Starting wfc are 74 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.8 secs Computing kpt #: 2 total cpu time spent up to now is 4.4 secs Computing kpt #: 3 total cpu time spent up to now is 5.1 secs Computing kpt #: 4 total cpu time spent up to now is 5.7 secs Computing kpt #: 5 total cpu time spent up to now is 6.3 secs Computing kpt #: 6 total cpu time spent up to now is 6.9 secs Computing kpt #: 7 total cpu time spent up to now is 7.5 secs Computing kpt #: 8 total cpu time spent up to now is 8.1 secs Computing kpt #: 9 total cpu time spent up to now is 8.7 secs Computing kpt #: 10 total cpu time spent up to now is 9.3 secs Computing kpt #: 11 total cpu time spent up to now is 10.0 secs Computing kpt #: 12 total cpu time spent up to now is 10.6 secs Computing kpt #: 13 total cpu time spent up to now is 11.2 secs Computing kpt #: 14 total cpu time spent up to now is 11.8 secs Computing kpt #: 15 total cpu time spent up to now is 12.4 secs Computing kpt #: 16 total cpu time spent up to now is 13.0 secs Computing kpt #: 17 total cpu time spent up to now is 13.6 secs Computing kpt #: 18 total cpu time spent up to now is 14.2 secs Computing kpt #: 19 total cpu time spent up to now is 14.8 secs Computing kpt #: 20 total cpu time spent up to now is 15.4 secs Computing kpt #: 21 total cpu time spent up to now is 16.0 secs Computing kpt #: 22 total cpu time spent up to now is 16.6 secs Computing kpt #: 23 total cpu time spent up to now is 17.2 secs Computing kpt #: 24 total cpu time spent up to now is 17.9 secs Computing kpt #: 25 total cpu time spent up to now is 18.5 secs Computing kpt #: 26 total cpu time spent up to now is 19.1 secs Computing kpt #: 27 total cpu time spent up to now is 19.7 secs Computing kpt #: 28 total cpu time spent up to now is 20.4 secs Computing kpt #: 29 total cpu time spent up to now is 21.0 secs Computing kpt #: 30 total cpu time spent up to now is 21.6 secs Computing kpt #: 31 total cpu time spent up to now is 22.2 secs Computing kpt #: 32 total cpu time spent up to now is 22.8 secs Computing kpt #: 33 total cpu time spent up to now is 23.5 secs Computing kpt #: 34 total cpu time spent up to now is 24.1 secs Computing kpt #: 35 total cpu time spent up to now is 24.8 secs Computing kpt #: 36 total cpu time spent up to now is 25.4 secs Computing kpt #: 37 total cpu time spent up to now is 26.1 secs Computing kpt #: 38 total cpu time spent up to now is 26.8 secs Computing kpt #: 39 total cpu time spent up to now is 27.5 secs Computing kpt #: 40 total cpu time spent up to now is 28.2 secs Computing kpt #: 41 total cpu time spent up to now is 28.9 secs Computing kpt #: 42 total cpu time spent up to now is 29.6 secs Computing kpt #: 43 total cpu time spent up to now is 30.3 secs Computing kpt #: 44 total cpu time spent up to now is 31.0 secs Computing kpt #: 45 total cpu time spent up to now is 31.7 secs Computing kpt #: 46 total cpu time spent up to now is 32.4 secs Computing kpt #: 47 total cpu time spent up to now is 33.3 secs Computing kpt #: 48 total cpu time spent up to now is 34.2 secs Computing kpt #: 49 total cpu time spent up to now is 35.2 secs Computing kpt #: 50 total cpu time spent up to now is 36.1 secs Computing kpt #: 51 total cpu time spent up to now is 37.1 secs Computing kpt #: 52 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 38.9 secs Computing kpt #: 53 total cpu time spent up to now is 39.8 secs Computing kpt #: 54 total cpu time spent up to now is 40.6 secs Computing kpt #: 55 total cpu time spent up to now is 41.3 secs Computing kpt #: 56 total cpu time spent up to now is 42.0 secs Computing kpt #: 57 total cpu time spent up to now is 42.6 secs Computing kpt #: 58 total cpu time spent up to now is 43.2 secs Computing kpt #: 59 total cpu time spent up to now is 43.8 secs Computing kpt #: 60 total cpu time spent up to now is 44.4 secs Computing kpt #: 61 total cpu time spent up to now is 44.9 secs Computing kpt #: 62 total cpu time spent up to now is 45.5 secs Computing kpt #: 63 total cpu time spent up to now is 46.2 secs Computing kpt #: 64 total cpu time spent up to now is 46.9 secs Computing kpt #: 65 total cpu time spent up to now is 47.6 secs Computing kpt #: 66 total cpu time spent up to now is 48.3 secs Computing kpt #: 67 total cpu time spent up to now is 49.0 secs Computing kpt #: 68 total cpu time spent up to now is 49.7 secs Computing kpt #: 69 total cpu time spent up to now is 50.4 secs Computing kpt #: 70 total cpu time spent up to now is 51.1 secs Computing kpt #: 71 total cpu time spent up to now is 51.8 secs Computing kpt #: 72 total cpu time spent up to now is 52.5 secs Computing kpt #: 73 total cpu time spent up to now is 53.1 secs Computing kpt #: 74 total cpu time spent up to now is 53.8 secs Computing kpt #: 75 total cpu time spent up to now is 54.4 secs Computing kpt #: 76 total cpu time spent up to now is 55.0 secs Computing kpt #: 77 total cpu time spent up to now is 55.6 secs Computing kpt #: 78 total cpu time spent up to now is 56.2 secs Computing kpt #: 79 total cpu time spent up to now is 56.8 secs Computing kpt #: 80 total cpu time spent up to now is 57.4 secs Computing kpt #: 81 total cpu time spent up to now is 58.0 secs Computing kpt #: 82 total cpu time spent up to now is 58.6 secs Computing kpt #: 83 total cpu time spent up to now is 59.2 secs Computing kpt #: 84 total cpu time spent up to now is 59.8 secs Computing kpt #: 85 total cpu time spent up to now is 60.4 secs Computing kpt #: 86 total cpu time spent up to now is 61.0 secs Computing kpt #: 87 total cpu time spent up to now is 61.6 secs Computing kpt #: 88 total cpu time spent up to now is 62.2 secs Computing kpt #: 89 total cpu time spent up to now is 62.8 secs Computing kpt #: 90 total cpu time spent up to now is 63.4 secs Computing kpt #: 91 total cpu time spent up to now is 63.9 secs Computing kpt #: 92 total cpu time spent up to now is 64.5 secs Computing kpt #: 93 total cpu time spent up to now is 65.1 secs Computing kpt #: 94 total cpu time spent up to now is 65.7 secs Computing kpt #: 95 total cpu time spent up to now is 66.3 secs Computing kpt #: 96 total cpu time spent up to now is 66.9 secs Computing kpt #: 97 total cpu time spent up to now is 67.5 secs Computing kpt #: 98 total cpu time spent up to now is 68.1 secs Computing kpt #: 99 total cpu time spent up to now is 68.7 secs Computing kpt #: 100 total cpu time spent up to now is 69.3 secs Computing kpt #: 101 total cpu time spent up to now is 69.9 secs Computing kpt #: 102 total cpu time spent up to now is 70.6 secs Computing kpt #: 103 total cpu time spent up to now is 71.1 secs Computing kpt #: 104 total cpu time spent up to now is 71.8 secs Computing kpt #: 105 total cpu time spent up to now is 72.4 secs Computing kpt #: 106 total cpu time spent up to now is 73.0 secs Computing kpt #: 107 total cpu time spent up to now is 73.6 secs Computing kpt #: 108 total cpu time spent up to now is 74.2 secs Computing kpt #: 109 total cpu time spent up to now is 74.8 secs Computing kpt #: 110 total cpu time spent up to now is 75.4 secs Computing kpt #: 111 total cpu time spent up to now is 76.1 secs Computing kpt #: 112 total cpu time spent up to now is 76.7 secs Computing kpt #: 113 total cpu time spent up to now is 77.3 secs Computing kpt #: 114 total cpu time spent up to now is 77.9 secs Computing kpt #: 115 total cpu time spent up to now is 78.5 secs Computing kpt #: 116 total cpu time spent up to now is 79.2 secs Computing kpt #: 117 total cpu time spent up to now is 79.8 secs Computing kpt #: 118 total cpu time spent up to now is 80.5 secs Computing kpt #: 119 total cpu time spent up to now is 81.2 secs Computing kpt #: 120 total cpu time spent up to now is 81.9 secs Computing kpt #: 121 total cpu time spent up to now is 82.6 secs Computing kpt #: 122 total cpu time spent up to now is 83.3 secs Computing kpt #: 123 total cpu time spent up to now is 84.0 secs Computing kpt #: 124 total cpu time spent up to now is 84.8 secs Computing kpt #: 125 total cpu time spent up to now is 85.6 secs Computing kpt #: 126 total cpu time spent up to now is 86.3 secs Computing kpt #: 127 total cpu time spent up to now is 87.2 secs Computing kpt #: 128 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 89.0 secs Computing kpt #: 129 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 90.7 secs Computing kpt #: 130 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 92.4 secs Computing kpt #: 131 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 94.2 secs Computing kpt #: 132 total cpu time spent up to now is 95.4 secs Computing kpt #: 133 total cpu time spent up to now is 96.6 secs Computing kpt #: 134 total cpu time spent up to now is 97.8 secs Computing kpt #: 135 total cpu time spent up to now is 99.5 secs Computing kpt #: 136 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 101.3 secs Computing kpt #: 137 total cpu time spent up to now is 102.7 secs Computing kpt #: 138 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 104.5 secs Computing kpt #: 139 total cpu time spent up to now is 105.7 secs Computing kpt #: 140 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 107.5 secs Computing kpt #: 141 total cpu time spent up to now is 108.9 secs Computing kpt #: 142 total cpu time spent up to now is 110.3 secs Computing kpt #: 143 total cpu time spent up to now is 111.8 secs Computing kpt #: 144 total cpu time spent up to now is 113.0 secs Computing kpt #: 145 total cpu time spent up to now is 114.4 secs Computing kpt #: 146 total cpu time spent up to now is 115.6 secs Computing kpt #: 147 total cpu time spent up to now is 116.8 secs Computing kpt #: 148 total cpu time spent up to now is 118.2 secs Computing kpt #: 149 total cpu time spent up to now is 119.2 secs Computing kpt #: 150 total cpu time spent up to now is 120.3 secs Computing kpt #: 151 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 122.0 secs Computing kpt #: 152 total cpu time spent up to now is 122.7 secs Computing kpt #: 153 total cpu time spent up to now is 123.4 secs Computing kpt #: 154 total cpu time spent up to now is 123.9 secs Computing kpt #: 155 total cpu time spent up to now is 124.7 secs Computing kpt #: 156 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 126.4 secs Computing kpt #: 157 total cpu time spent up to now is 127.2 secs Computing kpt #: 158 total cpu time spent up to now is 128.0 secs Computing kpt #: 159 total cpu time spent up to now is 128.8 secs Computing kpt #: 160 total cpu time spent up to now is 129.5 secs Computing kpt #: 161 total cpu time spent up to now is 130.3 secs Computing kpt #: 162 total cpu time spent up to now is 131.1 secs Computing kpt #: 163 total cpu time spent up to now is 131.9 secs Computing kpt #: 164 total cpu time spent up to now is 132.6 secs Computing kpt #: 165 total cpu time spent up to now is 133.4 secs Computing kpt #: 166 total cpu time spent up to now is 134.2 secs Computing kpt #: 167 total cpu time spent up to now is 135.0 secs Computing kpt #: 168 total cpu time spent up to now is 135.9 secs Computing kpt #: 169 total cpu time spent up to now is 136.7 secs Computing kpt #: 170 total cpu time spent up to now is 137.6 secs Computing kpt #: 171 total cpu time spent up to now is 138.6 secs Computing kpt #: 172 total cpu time spent up to now is 139.6 secs Computing kpt #: 173 total cpu time spent up to now is 140.6 secs Computing kpt #: 174 total cpu time spent up to now is 141.8 secs Computing kpt #: 175 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 143.5 secs Computing kpt #: 176 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 145.4 secs Computing kpt #: 177 total cpu time spent up to now is 146.8 secs Computing kpt #: 178 total cpu time spent up to now is 147.9 secs Computing kpt #: 179 total cpu time spent up to now is 148.7 secs Computing kpt #: 180 total cpu time spent up to now is 149.5 secs Computing kpt #: 181 total cpu time spent up to now is 150.2 secs Computing kpt #: 182 total cpu time spent up to now is 151.0 secs Computing kpt #: 183 total cpu time spent up to now is 151.7 secs Computing kpt #: 184 total cpu time spent up to now is 152.4 secs Computing kpt #: 185 total cpu time spent up to now is 153.1 secs Computing kpt #: 186 total cpu time spent up to now is 153.8 secs Computing kpt #: 187 total cpu time spent up to now is 154.5 secs Computing kpt #: 188 total cpu time spent up to now is 155.2 secs Computing kpt #: 189 total cpu time spent up to now is 155.9 secs Computing kpt #: 190 total cpu time spent up to now is 156.5 secs Computing kpt #: 191 total cpu time spent up to now is 157.2 secs Computing kpt #: 192 total cpu time spent up to now is 157.8 secs Computing kpt #: 193 total cpu time spent up to now is 158.4 secs Computing kpt #: 194 total cpu time spent up to now is 159.0 secs Computing kpt #: 195 total cpu time spent up to now is 159.7 secs Computing kpt #: 196 total cpu time spent up to now is 160.3 secs Computing kpt #: 197 total cpu time spent up to now is 160.9 secs Computing kpt #: 198 total cpu time spent up to now is 161.5 secs Computing kpt #: 199 total cpu time spent up to now is 162.1 secs Computing kpt #: 200 total cpu time spent up to now is 162.7 secs Computing kpt #: 201 total cpu time spent up to now is 163.3 secs Computing kpt #: 202 total cpu time spent up to now is 163.9 secs Computing kpt #: 203 total cpu time spent up to now is 164.5 secs Computing kpt #: 204 total cpu time spent up to now is 165.1 secs Computing kpt #: 205 total cpu time spent up to now is 165.6 secs Computing kpt #: 206 total cpu time spent up to now is 166.2 secs Computing kpt #: 207 total cpu time spent up to now is 166.8 secs Computing kpt #: 208 total cpu time spent up to now is 167.4 secs Computing kpt #: 209 total cpu time spent up to now is 168.0 secs Computing kpt #: 210 total cpu time spent up to now is 168.6 secs Computing kpt #: 211 total cpu time spent up to now is 169.2 secs Computing kpt #: 212 total cpu time spent up to now is 169.8 secs Computing kpt #: 213 total cpu time spent up to now is 170.4 secs Computing kpt #: 214 total cpu time spent up to now is 170.9 secs Computing kpt #: 215 total cpu time spent up to now is 171.5 secs Computing kpt #: 216 total cpu time spent up to now is 172.1 secs Computing kpt #: 217 total cpu time spent up to now is 172.8 secs Computing kpt #: 218 total cpu time spent up to now is 173.4 secs Computing kpt #: 219 total cpu time spent up to now is 174.1 secs Computing kpt #: 220 total cpu time spent up to now is 174.8 secs Computing kpt #: 221 total cpu time spent up to now is 175.4 secs Computing kpt #: 222 total cpu time spent up to now is 176.1 secs Computing kpt #: 223 total cpu time spent up to now is 176.9 secs Computing kpt #: 224 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 178.6 secs Computing kpt #: 225 total cpu time spent up to now is 179.2 secs ethr = 2.27E-08, avg # of iterations = 32.2 total cpu time spent up to now is 179.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6043 PWs) bands (ev): -21.5855 -21.5855 -21.4664 -21.4664 -21.4664 -21.4664 -9.1994 -9.1994 -6.4449 -6.4449 -6.4449 -6.4449 -6.1939 -6.1939 -5.6166 -5.6166 -5.6166 -5.6166 -5.4822 -5.4822 -5.4556 -5.4556 -5.0128 -5.0128 -5.0128 -5.0128 1.1340 1.1340 1.1340 1.1340 1.9279 1.9279 2.5848 2.5848 2.5848 2.5848 2.6381 2.6381 5.5545 5.5545 5.5545 5.5545 5.5587 5.5587 8.1161 8.1161 8.4731 8.4731 8.4731 8.4731 8.9796 8.9796 k = 0.0000 0.0172-0.0000 ( 6047 PWs) bands (ev): -21.5854 -21.5854 -21.4665 -21.4665 -21.4664 -21.4664 -9.1998 -9.1998 -6.4449 -6.4449 -6.4445 -6.4445 -6.1940 -6.1940 -5.6166 -5.6166 -5.6165 -5.6165 -5.4817 -5.4817 -5.4557 -5.4557 -5.0130 -5.0130 -5.0128 -5.0128 1.1341 1.1341 1.1342 1.1342 1.9294 1.9294 2.5849 2.5849 2.5850 2.5850 2.6383 2.6383 5.5524 5.5524 5.5543 5.5543 5.5579 5.5579 8.0995 8.0995 8.4714 8.4714 8.4752 8.4752 8.9722 8.9722 k = 0.0000 0.0345-0.0000 ( 6079 PWs) bands (ev): -21.5852 -21.5852 -21.4667 -21.4667 -21.4664 -21.4664 -9.2013 -9.2013 -6.4447 -6.4447 -6.4431 -6.4431 -6.1941 -6.1941 -5.6166 -5.6166 -5.6162 -5.6162 -5.4805 -5.4805 -5.4560 -5.4560 -5.0135 -5.0135 -5.0129 -5.0129 1.1344 1.1344 1.1346 1.1346 1.9339 1.9339 2.5854 2.5854 2.5858 2.5858 2.6386 2.6386 5.5448 5.5448 5.5535 5.5535 5.5567 5.5567 8.0524 8.0524 8.4641 8.4641 8.4816 8.4816 8.9511 8.9511 k = 0.0000 0.0517-0.0000 ( 6091 PWs) bands (ev): -21.5848 -21.5848 -21.4671 -21.4671 -21.4664 -21.4664 -9.2036 -9.2036 -6.4444 -6.4444 -6.4408 -6.4408 -6.1943 -6.1943 -5.6166 -5.6166 -5.6157 -5.6157 -5.4784 -5.4784 -5.4566 -5.4566 -5.0144 -5.0144 -5.0129 -5.0129 1.1348 1.1348 1.1353 1.1353 1.9413 1.9413 2.5861 2.5861 2.5870 2.5870 2.6392 2.6392 5.5318 5.5318 5.5522 5.5522 5.5553 5.5553 7.9808 7.9808 8.4477 8.4477 8.4921 8.4921 8.9192 8.9192 k = 0.0000 0.0690-0.0000 ( 6095 PWs) bands (ev): -21.5842 -21.5842 -21.4676 -21.4676 -21.4664 -21.4664 -9.2068 -9.2068 -6.4440 -6.4440 -6.4377 -6.4377 -6.1945 -6.1945 -5.6168 -5.6168 -5.6151 -5.6151 -5.4755 -5.4755 -5.4573 -5.4573 -5.0156 -5.0156 -5.0130 -5.0130 1.1353 1.1353 1.1363 1.1363 1.9515 1.9515 2.5871 2.5871 2.5888 2.5888 2.6400 2.6400 5.5135 5.5135 5.5505 5.5505 5.5535 5.5535 7.8906 7.8906 8.4209 8.4209 8.5069 8.5069 8.8795 8.8795 k = 0.0000 0.0862-0.0000 ( 6099 PWs) bands (ev): -21.5835 -21.5835 -21.4683 -21.4683 -21.4664 -21.4664 -9.2109 -9.2109 -6.4435 -6.4435 -6.4337 -6.4337 -6.1949 -6.1949 -5.6170 -5.6170 -5.6142 -5.6142 -5.4718 -5.4718 -5.4583 -5.4583 -5.0171 -5.0171 -5.0130 -5.0130 1.1361 1.1361 1.1375 1.1375 1.9646 1.9646 2.5884 2.5884 2.5910 2.5910 2.6410 2.6410 5.4906 5.4906 5.5483 5.5483 5.5513 5.5513 7.7869 7.7869 8.3850 8.3850 8.5257 8.5257 8.8350 8.8350 k = 0.0000 0.1034-0.0000 ( 6119 PWs) bands (ev): -21.5827 -21.5827 -21.4691 -21.4691 -21.4664 -21.4664 -9.2157 -9.2157 -6.4429 -6.4429 -6.4289 -6.4289 -6.1953 -6.1953 -5.6175 -5.6175 -5.6132 -5.6132 -5.4671 -5.4671 -5.4595 -5.4595 -5.0190 -5.0190 -5.0130 -5.0130 1.1369 1.1369 1.1390 1.1390 1.9805 1.9805 2.5899 2.5899 2.5937 2.5937 2.6423 2.6423 5.4633 5.4633 5.5456 5.5456 5.5488 5.5488 7.6737 7.6737 8.3427 8.3427 8.5486 8.5486 8.7876 8.7876 k = 0.0000 0.1207-0.0000 ( 6119 PWs) bands (ev): -21.5817 -21.5817 -21.4700 -21.4700 -21.4664 -21.4664 -9.2212 -9.2212 -6.4422 -6.4422 -6.4235 -6.4235 -6.1959 -6.1959 -5.6182 -5.6182 -5.6120 -5.6120 -5.4617 -5.4617 -5.4608 -5.4608 -5.0211 -5.0211 -5.0130 -5.0130 1.1379 1.1379 1.1407 1.1407 1.9990 1.9990 2.5916 2.5916 2.5969 2.5969 2.6437 2.6437 5.4321 5.4321 5.5426 5.5426 5.5459 5.5459 7.5540 7.5540 8.2966 8.2966 8.5752 8.5752 8.7389 8.7389 k = 0.0000 0.1379-0.0000 ( 6123 PWs) bands (ev): -21.5806 -21.5806 -21.4711 -21.4711 -21.4663 -21.4663 -9.2274 -9.2274 -6.4414 -6.4414 -6.4174 -6.4174 -6.1966 -6.1966 -5.6191 -5.6191 -5.6105 -5.6105 -5.4625 -5.4625 -5.4554 -5.4554 -5.0235 -5.0235 -5.0128 -5.0128 1.1390 1.1390 1.1426 1.1426 2.0199 2.0199 2.5935 2.5935 2.6005 2.6005 2.6454 2.6454 5.3974 5.3974 5.5392 5.5392 5.5426 5.5426 7.4304 7.4304 8.2486 8.2486 8.6046 8.6046 8.6909 8.6909 k = 0.0000 0.1552-0.0000 ( 6115 PWs) bands (ev): -21.5793 -21.5793 -21.4723 -21.4723 -21.4663 -21.4663 -9.2342 -9.2342 -6.4405 -6.4405 -6.4107 -6.4107 -6.1974 -6.1974 -5.6203 -5.6203 -5.6089 -5.6089 -5.4643 -5.4643 -5.4485 -5.4485 -5.0261 -5.0261 -5.0125 -5.0125 1.1403 1.1403 1.1447 1.1447 2.0432 2.0432 2.5956 2.5956 2.6046 2.6046 2.6472 2.6472 5.3598 5.3598 5.5355 5.5355 5.5390 5.5390 7.3045 7.3045 8.2000 8.2000 8.6225 8.6225 8.6586 8.6586 k = 0.0000 0.1724-0.0000 ( 6123 PWs) bands (ev): -21.5779 -21.5779 -21.4736 -21.4736 -21.4663 -21.4663 -9.2414 -9.2414 -6.4395 -6.4395 -6.4035 -6.4035 -6.1983 -6.1983 -5.6218 -5.6218 -5.6070 -5.6070 -5.4663 -5.4663 -5.4409 -5.4409 -5.0289 -5.0289 -5.0120 -5.0120 1.1416 1.1416 1.1470 1.1470 2.0687 2.0687 2.5979 2.5979 2.6092 2.6092 2.6491 2.6491 5.3197 5.3197 5.5315 5.5315 5.5352 5.5352 7.1779 7.1779 8.1516 8.1516 8.5852 8.5852 8.6859 8.6859 k = 0.0000 0.1897-0.0000 ( 6111 PWs) bands (ev): -21.5763 -21.5763 -21.4751 -21.4751 -21.4663 -21.4663 -9.2490 -9.2490 -6.4385 -6.4385 -6.3958 -6.3958 -6.1993 -6.1993 -5.6236 -5.6236 -5.6050 -5.6050 -5.4685 -5.4685 -5.4327 -5.4327 -5.0319 -5.0319 -5.0113 -5.0113 1.1430 1.1430 1.1494 1.1494 2.0960 2.0960 2.6002 2.6002 2.6142 2.6142 2.6512 2.6512 5.2778 5.2778 5.5273 5.5273 5.5312 5.5312 7.0517 7.0517 8.1040 8.1040 8.5389 8.5389 8.7271 8.7271 k = 0.0000 0.2069-0.0000 ( 6115 PWs) bands (ev): -21.5747 -21.5747 -21.4766 -21.4766 -21.4663 -21.4663 -9.2568 -9.2568 -6.4375 -6.4375 -6.3878 -6.3878 -6.2005 -6.2005 -5.6256 -5.6256 -5.6027 -5.6027 -5.4709 -5.4709 -5.4242 -5.4242 -5.0351 -5.0351 -5.0104 -5.0104 1.1444 1.1444 1.1519 1.1519 2.1251 2.1251 2.6027 2.6027 2.6198 2.6198 2.6534 2.6534 5.2345 5.2345 5.5230 5.5230 5.5271 5.5271 6.9267 6.9267 8.0577 8.0577 8.4930 8.4930 8.7728 8.7728 k = 0.0000 0.2241-0.0000 ( 6115 PWs) bands (ev): -21.5729 -21.5729 -21.4783 -21.4783 -21.4662 -21.4662 -9.2648 -9.2648 -6.4364 -6.4364 -6.3796 -6.3796 -6.2019 -6.2019 -5.6279 -5.6279 -5.6003 -5.6003 -5.4735 -5.4735 -5.4154 -5.4154 -5.0383 -5.0383 -5.0091 -5.0091 1.1459 1.1459 1.1544 1.1544 2.1555 2.1555 2.6052 2.6052 2.6258 2.6258 2.6558 2.6558 5.1904 5.1904 5.5186 5.5186 5.5228 5.5228 6.8039 6.8039 8.0129 8.0129 8.4485 8.4485 8.8222 8.8222 k = 0.0000 0.2414-0.0000 ( 6119 PWs) bands (ev): -21.5711 -21.5711 -21.4801 -21.4801 -21.4662 -21.4662 -9.2730 -9.2730 -6.4354 -6.4354 -6.3711 -6.3711 -6.2034 -6.2034 -5.6304 -5.6304 -5.5976 -5.5976 -5.4764 -5.4764 -5.4066 -5.4066 -5.0417 -5.0417 -5.0076 -5.0076 1.1474 1.1474 1.1570 1.1570 2.1869 2.1869 2.6077 2.6077 2.6323 2.6323 2.6581 2.6581 5.1461 5.1461 5.5141 5.5141 5.5185 5.5185 6.6839 6.6839 7.9700 7.9700 8.4058 8.4058 8.8749 8.8749 k = 0.0000 0.2586-0.0000 ( 6123 PWs) bands (ev): -21.5692 -21.5692 -21.4819 -21.4819 -21.4662 -21.4662 -9.2810 -9.2810 -6.4343 -6.4343 -6.3625 -6.3625 -6.2051 -6.2051 -5.6330 -5.6330 -5.5948 -5.5948 -5.4794 -5.4794 -5.3977 -5.3977 -5.0450 -5.0450 -5.0057 -5.0057 1.1489 1.1489 1.1596 1.1596 2.2190 2.2190 2.6102 2.6102 2.6395 2.6395 2.6605 2.6605 5.1020 5.1020 5.5096 5.5096 5.5141 5.5141 6.5673 6.5673 7.9291 7.9291 8.3651 8.3651 8.9305 8.9305 k = 0.0000 0.2759-0.0000 ( 6131 PWs) bands (ev): -21.5671 -21.5671 -21.4839 -21.4839 -21.4662 -21.4662 -9.2890 -9.2890 -6.4332 -6.4332 -6.3538 -6.3538 -6.2071 -6.2071 -5.6357 -5.6357 -5.5917 -5.5917 -5.4826 -5.4826 -5.3890 -5.3890 -5.0484 -5.0484 -5.0035 -5.0035 1.1504 1.1504 1.1622 1.1622 2.2513 2.2513 2.6127 2.6127 2.6472 2.6472 2.6630 2.6630 5.0587 5.0587 5.5051 5.5051 5.5099 5.5099 6.4547 6.4547 7.8905 7.8905 8.3265 8.3265 8.9887 8.9887 k = 0.0000 0.2931-0.0000 ( 6131 PWs) bands (ev): -21.5651 -21.5651 -21.4858 -21.4858 -21.4661 -21.4661 -9.2968 -9.2968 -6.4321 -6.4321 -6.3451 -6.3451 -6.2092 -6.2092 -5.6385 -5.6385 -5.5884 -5.5884 -5.4859 -5.4859 -5.3807 -5.3807 -5.0517 -5.0517 -5.0011 -5.0011 1.1519 1.1519 1.1647 1.1647 2.2833 2.2833 2.6151 2.6151 2.6557 2.6557 2.6654 2.6654 5.0166 5.0166 5.5008 5.5008 5.5057 5.5057 6.3468 6.3468 7.8541 7.8541 8.2903 8.2903 9.0491 9.0491 k = 0.0000 0.3103-0.0000 ( 6127 PWs) bands (ev): -21.5629 -21.5629 -21.4879 -21.4879 -21.4661 -21.4661 -9.3043 -9.3043 -6.4311 -6.4311 -6.3364 -6.3364 -6.2115 -6.2115 -5.6414 -5.6414 -5.5850 -5.5850 -5.4895 -5.4895 -5.3728 -5.3728 -5.0549 -5.0549 -4.9983 -4.9983 1.1533 1.1533 1.1672 1.1672 2.3145 2.3145 2.6175 2.6175 2.6649 2.6649 2.6678 2.6678 4.9762 4.9762 5.4966 5.4966 5.5016 5.5016 6.2440 6.2440 7.8203 7.8203 8.2565 8.2565 9.1112 9.1112 k = 0.0000 0.3276-0.0000 ( 6127 PWs) bands (ev): -21.5608 -21.5608 -21.4899 -21.4899 -21.4661 -21.4661 -9.3114 -9.3114 -6.4301 -6.4301 -6.3279 -6.3279 -6.2140 -6.2140 -5.6442 -5.6442 -5.5814 -5.5814 -5.4932 -5.4932 -5.3654 -5.3654 -5.0579 -5.0579 -4.9953 -4.9953 1.1547 1.1547 1.1695 1.1695 2.3444 2.3444 2.6197 2.6197 2.6700 2.6700 2.6749 2.6749 4.9379 4.9379 5.4926 5.4926 5.4978 5.4978 6.1469 6.1469 7.7890 7.7890 8.2254 8.2254 9.1745 9.1745 k = 0.0000 0.3448-0.0000 ( 6126 PWs) bands (ev): -21.5587 -21.5587 -21.4920 -21.4920 -21.4661 -21.4661 -9.3181 -9.3181 -6.4292 -6.4292 -6.3194 -6.3194 -6.2168 -6.2168 -5.6469 -5.6469 -5.5776 -5.5776 -5.4971 -5.4971 -5.3586 -5.3586 -5.0609 -5.0609 -4.9922 -4.9922 1.1560 1.1560 1.1717 1.1717 2.3724 2.3724 2.6217 2.6217 2.6722 2.6722 2.6858 2.6858 4.9021 4.9021 5.4889 5.4889 5.4942 5.4942 6.0562 6.0562 7.7605 7.7605 8.1968 8.1968 9.2380 9.2380 k = 0.0000 0.3621-0.0000 ( 6114 PWs) bands (ev): -21.5565 -21.5565 -21.4941 -21.4941 -21.4661 -21.4661 -9.3243 -9.3243 -6.4284 -6.4284 -6.3112 -6.3112 -6.2198 -6.2198 -5.6494 -5.6494 -5.5736 -5.5736 -5.5011 -5.5011 -5.3525 -5.3525 -5.0636 -5.0636 -4.9891 -4.9891 1.1572 1.1572 1.1738 1.1738 2.3979 2.3979 2.6236 2.6236 2.6743 2.6743 2.6974 2.6974 4.8691 4.8691 5.4854 5.4854 5.4909 5.4909 5.9726 5.9726 7.7347 7.7347 8.1711 8.1711 9.3011 9.3011 k = 0.0000 0.3793-0.0000 ( 6118 PWs) bands (ev): -21.5545 -21.5545 -21.4961 -21.4961 -21.4660 -21.4660 -9.3299 -9.3299 -6.4276 -6.4276 -6.3032 -6.3032 -6.2231 -6.2231 -5.6518 -5.6518 -5.5695 -5.5695 -5.5052 -5.5052 -5.3471 -5.3471 -5.0660 -5.0660 -4.9859 -4.9859 1.1583 1.1583 1.1757 1.1757 2.4207 2.4207 2.6254 2.6254 2.6762 2.6762 2.7095 2.7095 4.8393 4.8393 5.4822 5.4822 5.4878 5.4878 5.8966 5.8966 7.7118 7.7118 8.1482 8.1482 9.3626 9.3626 k = 0.0000 0.3966-0.0000 ( 6130 PWs) bands (ev): -21.5525 -21.5525 -21.4980 -21.4980 -21.4660 -21.4660 -9.3349 -9.3349 -6.4269 -6.4269 -6.2955 -6.2955 -6.2266 -6.2266 -5.6540 -5.6540 -5.5653 -5.5653 -5.5094 -5.5094 -5.3425 -5.3425 -5.0683 -5.0683 -4.9829 -4.9829 1.1592 1.1592 1.1774 1.1774 2.4403 2.4403 2.6269 2.6269 2.6778 2.6778 2.7218 2.7218 4.8130 4.8130 5.4794 5.4794 5.4852 5.4852 5.8289 5.8289 7.6918 7.6918 8.1282 8.1282 9.4213 9.4213 k = 0.0000 0.4138-0.0000 ( 6114 PWs) bands (ev): -21.5507 -21.5507 -21.4997 -21.4997 -21.4660 -21.4660 -9.3392 -9.3392 -6.4263 -6.4263 -6.2881 -6.2881 -6.2305 -6.2305 -5.6559 -5.6559 -5.5610 -5.5610 -5.5138 -5.5138 -5.3385 -5.3385 -5.0702 -5.0702 -4.9801 -4.9801 1.1601 1.1601 1.1788 1.1788 2.4567 2.4567 2.6282 2.6282 2.6793 2.6793 2.7337 2.7337 4.7903 4.7903 5.4770 5.4770 5.4829 5.4829 5.7701 5.7701 7.6747 7.6747 8.1112 8.1112 9.4755 9.4755 k = 0.0000 0.4310-0.0000 ( 6114 PWs) bands (ev): -21.5490 -21.5490 -21.5013 -21.5013 -21.4660 -21.4660 -9.3427 -9.3427 -6.4258 -6.4258 -6.2810 -6.2810 -6.2345 -6.2345 -5.6575 -5.6575 -5.5567 -5.5567 -5.5181 -5.5181 -5.3353 -5.3353 -5.0718 -5.0718 -4.9777 -4.9777 1.1608 1.1608 1.1800 1.1800 2.4699 2.4699 2.6293 2.6293 2.6806 2.6806 2.7448 2.7448 4.7715 4.7715 5.4750 5.4750 5.4809 5.4809 5.7210 5.7210 7.6607 7.6607 8.0972 8.0972 9.5237 9.5237 k = 0.0000 0.4483-0.0000 ( 6122 PWs) bands (ev): -21.5477 -21.5477 -21.5027 -21.5027 -21.4660 -21.4660 -9.3455 -9.3455 -6.4254 -6.4254 -6.2742 -6.2742 -6.2389 -6.2389 -5.6588 -5.6588 -5.5523 -5.5523 -5.5225 -5.5225 -5.3329 -5.3329 -5.0731 -5.0731 -4.9757 -4.9757 1.1613 1.1613 1.1810 1.1810 2.4799 2.4799 2.6302 2.6302 2.6815 2.6815 2.7543 2.7543 4.7568 4.7568 5.4734 5.4734 5.4794 5.4794 5.6821 5.6821 7.6498 7.6498 8.0862 8.0862 9.5639 9.5639 k = 0.0000 0.4655-0.0000 ( 6118 PWs) bands (ev): -21.5466 -21.5466 -21.5037 -21.5037 -21.4660 -21.4660 -9.3476 -9.3476 -6.4251 -6.4251 -6.2680 -6.2680 -6.2434 -6.2434 -5.6597 -5.6597 -5.5480 -5.5480 -5.5268 -5.5268 -5.3311 -5.3311 -5.0740 -5.0740 -4.9742 -4.9742 1.1617 1.1617 1.1817 1.1817 2.4869 2.4869 2.6308 2.6308 2.6822 2.6822 2.7616 2.7616 4.7461 4.7461 5.4723 5.4723 5.4783 5.4783 5.6539 5.6539 7.6420 7.6420 8.0784 8.0784 9.5943 9.5943 k = 0.0000 0.4828-0.0000 ( 6126 PWs) bands (ev): -21.5460 -21.5460 -21.5043 -21.5043 -21.4660 -21.4660 -9.3488 -9.3488 -6.4249 -6.4249 -6.2625 -6.2625 -6.2478 -6.2478 -5.6603 -5.6603 -5.5443 -5.5443 -5.5305 -5.5305 -5.3301 -5.3301 -5.0745 -5.0745 -4.9733 -4.9733 1.1620 1.1620 1.1821 1.1821 2.4910 2.4910 2.6312 2.6312 2.6827 2.6827 2.7662 2.7662 4.7397 4.7397 5.4716 5.4716 5.4777 5.4777 5.6368 5.6368 7.6373 7.6373 8.0737 8.0737 9.6133 9.6133 k = 0.0000 0.5000-0.0000 ( 6126 PWs) bands (ev): -21.5458 -21.5458 -21.5045 -21.5045 -21.4660 -21.4660 -9.3492 -9.3492 -6.4249 -6.4249 -6.2597 -6.2597 -6.2504 -6.2504 -5.6605 -5.6605 -5.5424 -5.5424 -5.5324 -5.5324 -5.3297 -5.3297 -5.0747 -5.0747 -4.9730 -4.9730 1.1620 1.1620 1.1822 1.1822 2.4924 2.4924 2.6313 2.6313 2.6828 2.6828 2.7678 2.7678 4.7376 4.7376 5.4714 5.4714 5.4775 5.4775 5.6311 5.6311 7.6357 7.6357 8.0721 8.0721 9.6197 9.6197 k = 0.0000 0.5000-0.0000 ( 6126 PWs) bands (ev): -21.5458 -21.5458 -21.5045 -21.5045 -21.4660 -21.4660 -9.3492 -9.3492 -6.4249 -6.4249 -6.2597 -6.2597 -6.2504 -6.2504 -5.6605 -5.6605 -5.5424 -5.5424 -5.5324 -5.5324 -5.3297 -5.3297 -5.0747 -5.0747 -4.9730 -4.9730 1.1620 1.1620 1.1822 1.1822 2.4924 2.4924 2.6313 2.6313 2.6828 2.6828 2.7678 2.7678 4.7376 4.7376 5.4714 5.4714 5.4775 5.4775 5.6311 5.6311 7.6357 7.6357 8.0721 8.0721 9.6197 9.6197 k = 0.0172 0.5000-0.0000 ( 6126 PWs) bands (ev): -21.5457 -21.5457 -21.5045 -21.5045 -21.4660 -21.4660 -9.3497 -9.3497 -6.4247 -6.4247 -6.2626 -6.2626 -6.2475 -6.2475 -5.6602 -5.6602 -5.5461 -5.5461 -5.5286 -5.5286 -5.3293 -5.3293 -5.0747 -5.0747 -4.9730 -4.9730 1.1621 1.1621 1.1822 1.1822 2.4931 2.4931 2.6314 2.6314 2.6828 2.6828 2.7677 2.7677 4.7371 4.7371 5.4668 5.4668 5.4755 5.4755 5.6366 5.6366 7.6327 7.6327 8.0684 8.0684 9.6221 9.6221 k = 0.0345 0.5000-0.0000 ( 6114 PWs) bands (ev): -21.5455 -21.5455 -21.5045 -21.5045 -21.4662 -21.4662 -9.3510 -9.3510 -6.4241 -6.4241 -6.2680 -6.2680 -6.2423 -6.2423 -5.6595 -5.6595 -5.5524 -5.5524 -5.5220 -5.5220 -5.3281 -5.3281 -5.0747 -5.0747 -4.9729 -4.9729 1.1623 1.1623 1.1822 1.1822 2.4950 2.4950 2.6319 2.6319 2.6826 2.6826 2.7674 2.7674 4.7355 4.7355 5.4507 5.4507 5.4737 5.4737 5.6513 5.6513 7.6236 7.6236 8.0575 8.0575 9.6292 9.6292 k = 0.0517 0.5000-0.0000 ( 6118 PWs) bands (ev): -21.5452 -21.5452 -21.5045 -21.5045 -21.4665 -21.4665 -9.3533 -9.3533 -6.4231 -6.4231 -6.2738 -6.2738 -6.2367 -6.2367 -5.6583 -5.6583 -5.5588 -5.5588 -5.5150 -5.5150 -5.3262 -5.3262 -5.0747 -5.0747 -4.9728 -4.9728 1.1626 1.1626 1.1822 1.1822 2.4983 2.4983 2.6326 2.6326 2.6822 2.6822 2.7670 2.7670 4.7329 4.7329 5.4266 5.4266 5.4720 5.4720 5.6721 5.6721 7.6083 7.6083 8.0403 8.0403 9.6407 9.6407 k = 0.0690 0.5000-0.0000 ( 6108 PWs) bands (ev): -21.5448 -21.5448 -21.5045 -21.5045 -21.4669 -21.4669 -9.3564 -9.3564 -6.4217 -6.4217 -6.2796 -6.2796 -6.2312 -6.2312 -5.6567 -5.6567 -5.5650 -5.5650 -5.5080 -5.5080 -5.3235 -5.3235 -5.0745 -5.0745 -4.9726 -4.9726 1.1630 1.1630 1.1823 1.1823 2.5029 2.5029 2.6336 2.6336 2.6818 2.6818 2.7664 2.7664 4.7294 4.7294 5.3972 5.3972 5.4698 5.4698 5.6967 5.6967 7.5868 7.5868 8.0181 8.0181 9.6560 9.6560 k = 0.0862 0.5000-0.0000 ( 6102 PWs) bands (ev): -21.5442 -21.5442 -21.5045 -21.5045 -21.4674 -21.4674 -9.3604 -9.3604 -6.4200 -6.4200 -6.2855 -6.2855 -6.2257 -6.2257 -5.6549 -5.6549 -5.5707 -5.5707 -5.5010 -5.5010 -5.3201 -5.3201 -5.0743 -5.0743 -4.9724 -4.9724 1.1635 1.1635 1.1823 1.1823 2.5087 2.5087 2.6348 2.6348 2.6812 2.6812 2.7656 2.7656 4.7248 4.7248 5.3639 5.3639 5.4671 5.4671 5.7242 5.7242 7.5588 7.5588 7.9924 7.9924 9.6747 9.6747 k = 0.1034 0.5000-0.0000 ( 6118 PWs) bands (ev): -21.5436 -21.5436 -21.5045 -21.5045 -21.4680 -21.4680 -9.3651 -9.3651 -6.4181 -6.4181 -6.2914 -6.2914 -6.2202 -6.2202 -5.6531 -5.6531 -5.5759 -5.5759 -5.4941 -5.4941 -5.3162 -5.3162 -5.0739 -5.0739 -4.9721 -4.9721 1.1641 1.1641 1.1823 1.1823 2.5157 2.5157 2.6363 2.6363 2.6806 2.6806 2.7648 2.7648 4.7193 4.7193 5.3274 5.3274 5.4639 5.4639 5.7540 5.7540 7.5245 7.5245 7.9646 7.9646 9.6965 9.6965 k = 0.1207 0.5000-0.0000 ( 6126 PWs) bands (ev): -21.5428 -21.5428 -21.5045 -21.5045 -21.4687 -21.4687 -9.3705 -9.3705 -6.4161 -6.4161 -6.2970 -6.2970 -6.2149 -6.2149 -5.6513 -5.6513 -5.5803 -5.5803 -5.4874 -5.4874 -5.3118 -5.3118 -5.0732 -5.0732 -4.9718 -4.9718 1.1648 1.1648 1.1823 1.1823 2.5238 2.5238 2.6381 2.6381 2.6798 2.6798 2.7638 2.7638 4.7130 4.7130 5.2881 5.2881 5.4602 5.4602 5.7859 5.7859 7.4843 7.4843 7.9360 7.9360 9.7208 9.7208 k = 0.1379 0.5000-0.0000 ( 6138 PWs) bands (ev): -21.5419 -21.5419 -21.5044 -21.5044 -21.4695 -21.4695 -9.3766 -9.3766 -6.4139 -6.4139 -6.3025 -6.3025 -6.2098 -6.2098 -5.6499 -5.6499 -5.5837 -5.5837 -5.4808 -5.4808 -5.3070 -5.3070 -5.0722 -5.0722 -4.9714 -4.9714 1.1656 1.1656 1.1824 1.1824 2.5329 2.5329 2.6400 2.6400 2.6790 2.6790 2.7628 2.7628 4.7058 4.7058 5.2465 5.2465 5.4562 5.4562 5.8198 5.8198 7.4386 7.4386 7.9074 7.9074 9.7477 9.7477 k = 0.1552 0.5000-0.0000 ( 6130 PWs) bands (ev): -21.5409 -21.5409 -21.5044 -21.5044 -21.4704 -21.4704 -9.3832 -9.3832 -6.4118 -6.4118 -6.3077 -6.3077 -6.2047 -6.2047 -5.6491 -5.6491 -5.5860 -5.5860 -5.4742 -5.4742 -5.3021 -5.3021 -5.0707 -5.0707 -4.9710 -4.9710 1.1665 1.1665 1.1824 1.1824 2.5429 2.5429 2.6422 2.6422 2.6781 2.6781 2.7618 2.7618 4.6978 4.6978 5.2030 5.2030 5.4517 5.4517 5.8555 5.8555 7.3883 7.3883 7.8795 7.8795 9.7768 9.7768 k = 0.1724 0.5000-0.0000 ( 6130 PWs) bands (ev): -21.5398 -21.5398 -21.5044 -21.5044 -21.4714 -21.4714 -9.3902 -9.3902 -6.4098 -6.4098 -6.3125 -6.3125 -6.1998 -6.1998 -5.6490 -5.6490 -5.5872 -5.5872 -5.4678 -5.4678 -5.2971 -5.2971 -5.0687 -5.0687 -4.9705 -4.9705 1.1675 1.1675 1.1824 1.1824 2.5537 2.5537 2.6446 2.6446 2.6772 2.6772 2.7609 2.7609 4.6892 4.6892 5.1578 5.1578 5.4470 5.4470 5.8931 5.8931 7.3344 7.3344 7.8524 7.8524 9.8080 9.8080 k = 0.1897 0.5000-0.0000 ( 6126 PWs) bands (ev): -21.5386 -21.5386 -21.5044 -21.5044 -21.4725 -21.4725 -9.3977 -9.3977 -6.4081 -6.4081 -6.3169 -6.3169 -6.1951 -6.1951 -5.6497 -5.6497 -5.5873 -5.5873 -5.4614 -5.4614 -5.2923 -5.2923 -5.0660 -5.0660 -4.9700 -4.9700 1.1685 1.1685 1.1824 1.1824 2.5652 2.5652 2.6472 2.6472 2.6763 2.6763 2.7600 2.7600 4.6799 4.6799 5.1113 5.1113 5.4420 5.4420 5.9323 5.9323 7.2780 7.2780 7.8265 7.8265 9.8415 9.8415 k = 0.2069 0.5000-0.0000 ( 6132 PWs) bands (ev): -21.5373 -21.5373 -21.5043 -21.5043 -21.4737 -21.4737 -9.4054 -9.4054 -6.4067 -6.4067 -6.3208 -6.3208 -6.1906 -6.1906 -5.6510 -5.6510 -5.5864 -5.5864 -5.4550 -5.4550 -5.2878 -5.2878 -5.0626 -5.0626 -4.9695 -4.9695 1.1695 1.1695 1.1823 1.1823 2.5770 2.5770 2.6499 2.6499 2.6754 2.6754 2.7593 2.7593 4.6702 4.6702 5.0641 5.0641 5.4369 5.4369 5.9728 5.9728 7.2201 7.2201 7.8016 7.8016 9.8770 9.8770 k = 0.2241 0.5000-0.0000 ( 6126 PWs) bands (ev): -21.5359 -21.5359 -21.5043 -21.5043 -21.4750 -21.4750 -9.4132 -9.4132 -6.4057 -6.4057 -6.3240 -6.3240 -6.1862 -6.1862 -5.6529 -5.6529 -5.5848 -5.5848 -5.4486 -5.4486 -5.2839 -5.2839 -5.0584 -5.0584 -4.9689 -4.9689 1.1706 1.1706 1.1823 1.1823 2.5891 2.5891 2.6527 2.6527 2.6747 2.6747 2.7589 2.7589 4.6599 4.6599 5.0165 5.0165 5.4316 5.4316 6.0144 6.0144 7.1617 7.1617 7.7777 7.7777 9.9146 9.9146 k = 0.2414 0.5000-0.0000 ( 6110 PWs) bands (ev): -21.5344 -21.5344 -21.5043 -21.5043 -21.4764 -21.4764 -9.4212 -9.4212 -6.4053 -6.4053 -6.3266 -6.3266 -6.1820 -6.1820 -5.6551 -5.6551 -5.5828 -5.5828 -5.4422 -5.4422 -5.2806 -5.2806 -5.0534 -5.0534 -4.9683 -4.9683 1.1717 1.1717 1.1823 1.1823 2.6010 2.6010 2.6556 2.6556 2.6742 2.6742 2.7588 2.7588 4.6494 4.6494 4.9690 4.9690 5.4263 5.4263 6.0569 6.0569 7.1038 7.1038 7.7549 7.7549 9.9542 9.9542 k = 0.2586 0.5000-0.0000 ( 6112 PWs) bands (ev): -21.5328 -21.5328 -21.5042 -21.5042 -21.4779 -21.4779 -9.4291 -9.4291 -6.4054 -6.4054 -6.3284 -6.3284 -6.1780 -6.1780 -5.6575 -5.6575 -5.5804 -5.5804 -5.4357 -5.4357 -5.2780 -5.2780 -5.0477 -5.0477 -4.9677 -4.9677 1.1728 1.1728 1.1822 1.1822 2.6124 2.6124 2.6584 2.6584 2.6744 2.6744 2.7591 2.7591 4.6386 4.6386 4.9220 4.9220 5.4210 5.4210 6.0996 6.0996 7.0472 7.0472 7.7332 7.7332 9.9958 9.9958 k = 0.2759 0.5000-0.0000 ( 6124 PWs) bands (ev): -21.5311 -21.5311 -21.5042 -21.5042 -21.4794 -21.4794 -9.4370 -9.4370 -6.4061 -6.4061 -6.3296 -6.3296 -6.1742 -6.1742 -5.6600 -5.6600 -5.5780 -5.5780 -5.4293 -5.4293 -5.2762 -5.2762 -5.0413 -5.0413 -4.9670 -4.9670 1.1738 1.1738 1.1821 1.1821 2.6229 2.6229 2.6607 2.6607 2.6756 2.6756 2.7600 2.7600 4.6277 4.6277 4.8761 4.8761 5.4158 5.4158 6.1422 6.1422 6.9927 6.9927 7.7126 7.7126 10.0391 10.0391 k = 0.2931 0.5000-0.0000 ( 6134 PWs) bands (ev): -21.5294 -21.5294 -21.5042 -21.5042 -21.4811 -21.4811 -9.4446 -9.4446 -6.4074 -6.4074 -6.3301 -6.3301 -6.1707 -6.1707 -5.6624 -5.6624 -5.5757 -5.5757 -5.4228 -5.4228 -5.2751 -5.2751 -5.0343 -5.0343 -4.9662 -4.9662 1.1749 1.1749 1.1821 1.1821 2.6321 2.6321 2.6620 2.6620 2.6784 2.6784 2.7617 2.7617 4.6168 4.6168 4.8315 4.8315 5.4107 5.4107 6.1840 6.1840 6.9411 6.9411 7.6932 7.6932 10.0840 10.0840 k = 0.3103 0.5000-0.0000 ( 6128 PWs) bands (ev): -21.5276 -21.5276 -21.5041 -21.5041 -21.4828 -21.4828 -9.4520 -9.4520 -6.4090 -6.4090 -6.3301 -6.3301 -6.1674 -6.1674 -5.6648 -5.6648 -5.5734 -5.5734 -5.4164 -5.4164 -5.2749 -5.2749 -5.0270 -5.0270 -4.9654 -4.9654 1.1759 1.1759 1.1820 1.1820 2.6397 2.6397 2.6624 2.6624 2.6827 2.6827 2.7643 2.7643 4.6061 4.6061 4.7888 4.7888 5.4058 5.4058 6.2244 6.2244 6.8931 6.8931 7.6750 7.6750 10.1302 10.1302 k = 0.3276 0.5000-0.0000 ( 6116 PWs) bands (ev): -21.5257 -21.5257 -21.5041 -21.5041 -21.4845 -21.4845 -9.4590 -9.4590 -6.4109 -6.4109 -6.3298 -6.3298 -6.1643 -6.1643 -5.6670 -5.6670 -5.5714 -5.5714 -5.4101 -5.4101 -5.2753 -5.2753 -5.0195 -5.0195 -4.9645 -4.9645 1.1769 1.1769 1.1819 1.1819 2.6457 2.6457 2.6622 2.6622 2.6878 2.6878 2.7679 2.7679 4.5955 4.5955 4.7484 4.7484 5.4011 5.4011 6.2626 6.2626 6.8493 6.8493 7.6581 7.6581 10.1775 10.1775 k = 0.3448 0.5000-0.0000 ( 6118 PWs) bands (ev): -21.5238 -21.5238 -21.5041 -21.5041 -21.4864 -21.4864 -9.4656 -9.4656 -6.4130 -6.4130 -6.3291 -6.3291 -6.1615 -6.1615 -5.6690 -5.6690 -5.5695 -5.5695 -5.4039 -5.4039 -5.2763 -5.2763 -5.0120 -5.0120 -4.9635 -4.9635 1.1777 1.1777 1.1819 1.1819 2.6504 2.6504 2.6617 2.6617 2.6929 2.6929 2.7726 2.7726 4.5854 4.5854 4.7107 4.7107 5.3967 5.3967 6.2976 6.2976 6.8107 6.8107 7.6427 7.6427 10.2253 10.2253 k = 0.3621 0.5000-0.0000 ( 6122 PWs) bands (ev): -21.5218 -21.5218 -21.5041 -21.5041 -21.4882 -21.4882 -9.4717 -9.4717 -6.4151 -6.4151 -6.3282 -6.3282 -6.1589 -6.1589 -5.6708 -5.6708 -5.5679 -5.5679 -5.3980 -5.3980 -5.2778 -5.2778 -5.0050 -5.0050 -4.9623 -4.9623 1.1785 1.1785 1.1819 1.1819 2.6539 2.6539 2.6613 2.6613 2.6975 2.6975 2.7782 2.7782 4.5758 4.5758 4.6759 4.6759 5.3927 5.3927 6.3287 6.3287 6.7777 6.7777 7.6288 7.6288 10.2733 10.2738 k = 0.3793 0.5000-0.0000 ( 6114 PWs) bands (ev): -21.5198 -21.5198 -21.5040 -21.5040 -21.4902 -21.4902 -9.4772 -9.4772 -6.4172 -6.4172 -6.3273 -6.3273 -6.1566 -6.1566 -5.6724 -5.6724 -5.5665 -5.5665 -5.3923 -5.3923 -5.2796 -5.2796 -4.9985 -4.9985 -4.9609 -4.9609 1.1791 1.1791 1.1819 1.1819 2.6564 2.6564 2.6610 2.6610 2.7014 2.7014 2.7845 2.7845 4.5669 4.5669 4.6445 4.6445 5.3890 5.3890 6.3547 6.3547 6.7512 6.7512 7.6164 7.6164 10.2332 10.2332 k = 0.3966 0.5000-0.0000 ( 6122 PWs) bands (ev): -21.5177 -21.5177 -21.5040 -21.5040 -21.4922 -21.4922 -9.4821 -9.4821 -6.4192 -6.4192 -6.3264 -6.3264 -6.1546 -6.1546 -5.6737 -5.6737 -5.5653 -5.5653 -5.3870 -5.3870 -5.2817 -5.2817 -4.9928 -4.9928 -4.9593 -4.9593 1.1796 1.1796 1.1821 1.1821 2.6577 2.6577 2.6614 2.6614 2.7045 2.7045 2.7910 2.7910 4.5586 4.5586 4.6168 4.6168 5.3858 5.3858 6.3750 6.3750 6.7315 6.7315 7.6057 7.6057 10.1945 10.1945 k = 0.4138 0.5000-0.0000 ( 6128 PWs) bands (ev): -21.5156 -21.5156 -21.5040 -21.5040 -21.4942 -21.4942 -9.4863 -9.4863 -6.4209 -6.4209 -6.3255 -6.3255 -6.1529 -6.1529 -5.6749 -5.6749 -5.5643 -5.5643 -5.3822 -5.3822 -5.2839 -5.2839 -4.9882 -4.9882 -4.9575 -4.9575 1.1799 1.1799 1.1823 1.1823 2.6579 2.6579 2.6624 2.6624 2.7068 2.7068 2.7973 2.7973 4.5512 4.5512 4.5931 4.5931 5.3829 5.3829 6.3895 6.3895 6.7184 6.7184 7.5966 7.5966 10.1600 10.1600 k = 0.4310 0.5000-0.0000 ( 6124 PWs) bands (ev): -21.5135 -21.5135 -21.5040 -21.5040 -21.4963 -21.4963 -9.4898 -9.4898 -6.4224 -6.4224 -6.3247 -6.3247 -6.1515 -6.1515 -5.6759 -5.6759 -5.5635 -5.5635 -5.3780 -5.3780 -5.2860 -5.2860 -4.9846 -4.9846 -4.9556 -4.9556 1.1801 1.1801 1.1826 1.1826 2.6577 2.6577 2.6635 2.6635 2.7085 2.7085 2.8030 2.8030 4.5446 4.5446 4.5738 4.5738 5.3806 5.3806 6.3986 6.3986 6.7109 6.7109 7.5892 7.5892 10.1305 10.1305 k = 0.4483 0.5000-0.0000 ( 6128 PWs) bands (ev): -21.5114 -21.5114 -21.5040 -21.5040 -21.4984 -21.4984 -9.4926 -9.4926 -6.4237 -6.4237 -6.3240 -6.3240 -6.1504 -6.1504 -5.6766 -5.6766 -5.5629 -5.5629 -5.3745 -5.3745 -5.2879 -5.2879 -4.9820 -4.9820 -4.9538 -4.9538 1.1801 1.1801 1.1828 1.1828 2.6574 2.6574 2.6645 2.6645 2.7097 2.7097 2.8078 2.8078 4.5387 4.5387 4.5592 4.5592 5.3788 5.3788 6.4036 6.4036 6.7077 6.7077 7.5834 7.5834 10.1066 10.1066 k = 0.4655 0.5000-0.0000 ( 6128 PWs) bands (ev): -21.5093 -21.5093 -21.5040 -21.5040 -21.5005 -21.5005 -9.4946 -9.4946 -6.4245 -6.4245 -6.3235 -6.3235 -6.1496 -6.1496 -5.6771 -5.6771 -5.5625 -5.5625 -5.3718 -5.3718 -5.2894 -5.2894 -4.9802 -4.9802 -4.9523 -4.9523 1.1802 1.1802 1.1830 1.1830 2.6572 2.6572 2.6651 2.6651 2.7105 2.7105 2.8114 2.8114 4.5335 4.5335 4.5496 4.5496 5.3774 5.3774 6.4057 6.4057 6.7070 6.7070 7.5793 7.5793 10.0891 10.0891 k = 0.4828 0.5000-0.0000 ( 6128 PWs) bands (ev): -21.5072 -21.5072 -21.5040 -21.5040 -21.5025 -21.5025 -9.4958 -9.4958 -6.4251 -6.4251 -6.3232 -6.3232 -6.1491 -6.1491 -5.6774 -5.6774 -5.5623 -5.5623 -5.3702 -5.3702 -5.2903 -5.2903 -4.9793 -4.9793 -4.9513 -4.9513 1.1802 1.1802 1.1831 1.1831 2.6570 2.6570 2.6655 2.6655 2.7110 2.7110 2.8137 2.8137 4.5296 4.5296 4.5445 4.5445 5.3766 5.3766 6.4064 6.4064 6.7073 6.7073 7.5769 7.5769 10.0784 10.0784 k = 0.5000 0.5000-0.0000 ( 6152 PWs) bands (ev): -21.5057 -21.5057 -21.5040 -21.5040 -21.5040 -21.5040 -9.4962 -9.4962 -6.4253 -6.4253 -6.3232 -6.3232 -6.1490 -6.1490 -5.6775 -5.6775 -5.5622 -5.5622 -5.3696 -5.3696 -5.2907 -5.2907 -4.9789 -4.9789 -4.9509 -4.9509 1.1802 1.1802 1.1832 1.1832 2.6570 2.6570 2.6657 2.6657 2.7112 2.7112 2.8144 2.8144 4.5281 4.5281 4.5430 4.5430 5.3764 5.3764 6.4066 6.4066 6.7075 6.7075 7.5760 7.5760 10.0748 10.0748 k = 0.5000 0.5000-0.0000 ( 6152 PWs) bands (ev): -21.5057 -21.5057 -21.5040 -21.5040 -21.5040 -21.5040 -9.4962 -9.4962 -6.4253 -6.4253 -6.3232 -6.3232 -6.1490 -6.1490 -5.6775 -5.6775 -5.5622 -5.5622 -5.3696 -5.3696 -5.2907 -5.2907 -4.9789 -4.9789 -4.9509 -4.9509 1.1802 1.1802 1.1832 1.1832 2.6570 2.6570 2.6657 2.6657 2.7112 2.7112 2.8144 2.8144 4.5281 4.5281 4.5430 4.5430 5.3764 5.3764 6.4066 6.4066 6.7075 6.7075 7.5760 7.5760 10.0748 10.0748 k = 0.4878 0.4878-0.0000 ( 6128 PWs) bands (ev): -21.5072 -21.5072 -21.5039 -21.5039 -21.5025 -21.5025 -9.4958 -9.4958 -6.4251 -6.4251 -6.3232 -6.3232 -6.1491 -6.1491 -5.6774 -5.6774 -5.5623 -5.5623 -5.3702 -5.3702 -5.2903 -5.2903 -4.9793 -4.9793 -4.9513 -4.9513 1.1802 1.1802 1.1831 1.1831 2.6570 2.6570 2.6655 2.6655 2.7110 2.7110 2.8137 2.8137 4.5297 4.5297 4.5445 4.5445 5.3766 5.3766 6.4065 6.4065 6.7073 6.7073 7.5769 7.5769 10.0784 10.0784 k = 0.4756 0.4756-0.0000 ( 6124 PWs) bands (ev): -21.5094 -21.5094 -21.5037 -21.5037 -21.5006 -21.5006 -9.4946 -9.4946 -6.4245 -6.4245 -6.3235 -6.3235 -6.1496 -6.1496 -5.6771 -5.6771 -5.5625 -5.5625 -5.3718 -5.3718 -5.2894 -5.2894 -4.9802 -4.9802 -4.9523 -4.9523 1.1802 1.1802 1.1830 1.1830 2.6572 2.6572 2.6651 2.6651 2.7106 2.7106 2.8114 2.8114 4.5342 4.5342 4.5490 4.5490 5.3774 5.3774 6.4061 6.4061 6.7067 6.7067 7.5793 7.5793 10.0886 10.0886 k = 0.4634 0.4634-0.0000 ( 6132 PWs) bands (ev): -21.5116 -21.5116 -21.5035 -21.5035 -21.4986 -21.4986 -9.4926 -9.4926 -6.4237 -6.4237 -6.3240 -6.3240 -6.1504 -6.1504 -5.6766 -5.6766 -5.5629 -5.5629 -5.3744 -5.3744 -5.2879 -5.2879 -4.9818 -4.9818 -4.9540 -4.9540 1.1801 1.1801 1.1828 1.1828 2.6574 2.6574 2.6644 2.6644 2.7098 2.7098 2.8076 2.8076 4.5417 4.5417 4.5564 4.5564 5.3788 5.3788 6.4053 6.4053 6.7062 6.7062 7.5834 7.5834 10.1039 10.1039 k = 0.4512 0.4512-0.0000 ( 6128 PWs) bands (ev): -21.5140 -21.5140 -21.5031 -21.5031 -21.4967 -21.4967 -9.4898 -9.4898 -6.4224 -6.4224 -6.3247 -6.3247 -6.1515 -6.1515 -5.6759 -5.6759 -5.5635 -5.5635 -5.3779 -5.3779 -5.2861 -5.2861 -4.9840 -4.9840 -4.9563 -4.9563 1.1800 1.1800 1.1826 1.1826 2.6576 2.6576 2.6634 2.6634 2.7088 2.7088 2.8023 2.8023 4.5522 4.5522 4.5667 4.5667 5.3806 5.3806 6.4041 6.4041 6.7063 6.7063 7.5892 7.5892 10.1209 10.1209 k = 0.4390 0.4390-0.0000 ( 6124 PWs) bands (ev): -21.5164 -21.5164 -21.5026 -21.5026 -21.4949 -21.4949 -9.4862 -9.4862 -6.4209 -6.4209 -6.3256 -6.3256 -6.1529 -6.1529 -5.6749 -5.6749 -5.5642 -5.5642 -5.3820 -5.3820 -5.2841 -5.2841 -4.9868 -4.9868 -4.9590 -4.9590 1.1797 1.1797 1.1823 1.1823 2.6578 2.6578 2.6621 2.6621 2.7074 2.7074 2.7955 2.7955 4.5655 4.5655 4.5799 4.5799 5.3830 5.3830 6.4024 6.4024 6.7075 6.7075 7.5967 7.5967 10.1335 10.1335 k = 0.4268 0.4268-0.0000 ( 6128 PWs) bands (ev): -21.5188 -21.5188 -21.5020 -21.5020 -21.4931 -21.4931 -9.4819 -9.4819 -6.4192 -6.4192 -6.3266 -6.3266 -6.1546 -6.1546 -5.6738 -5.6738 -5.5651 -5.5651 -5.3866 -5.3866 -5.2821 -5.2821 -4.9903 -4.9903 -4.9621 -4.9621 1.1793 1.1793 1.1821 1.1821 2.6579 2.6579 2.6604 2.6604 2.7058 2.7058 2.7874 2.7874 4.5816 4.5816 4.5959 4.5959 5.3859 5.3859 6.4001 6.4001 6.7106 6.7106 7.6059 7.6059 10.1331 10.1331 k = 0.4146 0.4146-0.0000 ( 6120 PWs) bands (ev): -21.5213 -21.5213 -21.5013 -21.5013 -21.4914 -21.4914 -9.4768 -9.4768 -6.4172 -6.4172 -6.3278 -6.3278 -6.1566 -6.1566 -5.6724 -5.6724 -5.5662 -5.5662 -5.3916 -5.3916 -5.2803 -5.2803 -4.9944 -4.9944 -4.9655 -4.9655 1.1787 1.1787 1.1820 1.1820 2.6576 2.6576 2.6584 2.6584 2.7038 2.7038 2.7779 2.7779 4.6005 4.6005 4.6146 4.6146 5.3892 5.3892 6.3973 6.3973 6.7162 6.7162 7.6168 7.6168 10.1131 10.1131 k = 0.4024 0.4024-0.0000 ( 6108 PWs) bands (ev): -21.5238 -21.5238 -21.5006 -21.5006 -21.4897 -21.4897 -9.4710 -9.4710 -6.4151 -6.4151 -6.3291 -6.3291 -6.1589 -6.1589 -5.6708 -5.6708 -5.5674 -5.5674 -5.3969 -5.3969 -5.2789 -5.2789 -4.9990 -4.9990 -4.9690 -4.9690 1.1779 1.1779 1.1818 1.1818 2.6549 2.6549 2.6576 2.6576 2.7016 2.7016 2.7674 2.7674 4.6219 4.6219 4.6360 4.6360 5.3930 5.3930 6.3945 6.3945 6.7247 6.7247 7.6295 7.6295 10.0751 10.0751 k = 0.3902 0.3902-0.0000 ( 6112 PWs) bands (ev): -21.5264 -21.5264 -21.4997 -21.4997 -21.4881 -21.4881 -9.4645 -9.4645 -6.4130 -6.4130 -6.3305 -6.3305 -6.1614 -6.1614 -5.6690 -5.6690 -5.5687 -5.5687 -5.4024 -5.4024 -5.2779 -5.2779 -5.0040 -5.0040 -4.9726 -4.9726 1.1770 1.1770 1.1817 1.1817 2.6508 2.6508 2.6570 2.6570 2.6992 2.6992 2.7561 2.7561 4.6458 4.6458 4.6599 4.6599 5.3973 5.3973 6.3919 6.3919 6.7366 6.7366 7.6440 7.6440 10.0248 10.0248 k = 0.3780 0.3780-0.0000 ( 6110 PWs) bands (ev): -21.5290 -21.5290 -21.4987 -21.4987 -21.4866 -21.4866 -9.4574 -9.4574 -6.4108 -6.4108 -6.3320 -6.3320 -6.1642 -6.1642 -5.6671 -5.6671 -5.5702 -5.5702 -5.4079 -5.4079 -5.2776 -5.2776 -5.0093 -5.0093 -4.9762 -4.9762 1.1759 1.1759 1.1815 1.1815 2.6451 2.6451 2.6559 2.6559 2.6965 2.6965 2.7446 2.7446 4.6721 4.6721 4.6861 4.6861 5.4019 5.4019 6.3904 6.3904 6.7518 6.7518 7.6603 7.6603 9.9672 9.9672 k = 0.3659 0.3659-0.0000 ( 6106 PWs) bands (ev): -21.5316 -21.5316 -21.4977 -21.4977 -21.4852 -21.4852 -9.4496 -9.4496 -6.4088 -6.4088 -6.3336 -6.3336 -6.1671 -6.1671 -5.6649 -5.6649 -5.5718 -5.5718 -5.4135 -5.4135 -5.2781 -5.2781 -5.0147 -5.0147 -4.9798 -4.9798 1.1747 1.1747 1.1812 1.1812 2.6371 2.6371 2.6545 2.6545 2.6936 2.6936 2.7333 2.7333 4.7006 4.7006 4.7145 4.7145 5.4070 5.4070 6.3906 6.3906 6.7705 6.7705 7.6783 7.6783 9.9054 9.9054 k = 0.3537 0.3537-0.0000 ( 6106 PWs) bands (ev): -21.5343 -21.5343 -21.4966 -21.4966 -21.4838 -21.4838 -9.4413 -9.4413 -6.4069 -6.4069 -6.3352 -6.3352 -6.1702 -6.1702 -5.6625 -5.6625 -5.5736 -5.5736 -5.4190 -5.4190 -5.2794 -5.2794 -5.0201 -5.0201 -4.9834 -4.9834 1.1733 1.1733 1.1808 1.1808 2.6260 2.6260 2.6528 2.6528 2.6906 2.6906 2.7229 2.7229 4.7312 4.7312 4.7450 4.7450 5.4124 5.4124 6.3932 6.3932 6.7927 6.7927 7.6981 7.6981 9.8412 9.8412 k = 0.3415 0.3415-0.0000 ( 6112 PWs) bands (ev): -21.5369 -21.5369 -21.4954 -21.4954 -21.4825 -21.4825 -9.4324 -9.4324 -6.4052 -6.4052 -6.3369 -6.3369 -6.1734 -6.1734 -5.6599 -5.6599 -5.5755 -5.5755 -5.4244 -5.4244 -5.2818 -5.2818 -5.0251 -5.0251 -4.9869 -4.9869 1.1719 1.1719 1.1803 1.1803 2.6113 2.6113 2.6508 2.6508 2.6874 2.6874 2.7140 2.7140 4.7637 4.7637 4.7772 4.7772 5.4181 5.4181 6.3990 6.3990 6.8182 6.8182 7.7197 7.7197 9.7757 9.7757 k = 0.3293 0.3293-0.0000 ( 6114 PWs) bands (ev): -21.5396 -21.5396 -21.4942 -21.4942 -21.4812 -21.4812 -9.4230 -9.4230 -6.4039 -6.4039 -6.3387 -6.3387 -6.1766 -6.1766 -5.6572 -5.6572 -5.5774 -5.5774 -5.4296 -5.4296 -5.2852 -5.2852 -5.0298 -5.0298 -4.9902 -4.9902 1.1704 1.1704 1.1796 1.1796 2.5929 2.5929 2.6486 2.6486 2.6842 2.6842 2.7066 2.7066 4.7979 4.7979 4.8111 4.8111 5.4241 5.4241 6.4088 6.4088 6.8470 6.8470 7.7431 7.7431 9.7098 9.7098 k = 0.3171 0.3171-0.0000 ( 6104 PWs) bands (ev): -21.5422 -21.5422 -21.4929 -21.4929 -21.4800 -21.4800 -9.4132 -9.4132 -6.4031 -6.4031 -6.3405 -6.3405 -6.1799 -6.1799 -5.6543 -5.6543 -5.5795 -5.5795 -5.4346 -5.4346 -5.2897 -5.2897 -5.0339 -5.0339 -4.9934 -4.9934 1.1688 1.1688 1.1788 1.1788 2.5711 2.5711 2.6461 2.6461 2.6809 2.6809 2.7005 2.7005 4.8337 4.8337 4.8463 4.8463 5.4304 5.4304 6.4230 6.4230 6.8790 6.8790 7.7683 7.7683 9.6440 9.6440 k = 0.3049 0.3049-0.0000 ( 6100 PWs) bands (ev): -21.5448 -21.5448 -21.4916 -21.4916 -21.4789 -21.4789 -9.4030 -9.4030 -6.4026 -6.4026 -6.3425 -6.3425 -6.1831 -6.1831 -5.6514 -5.6514 -5.5816 -5.5816 -5.4394 -5.4394 -5.2954 -5.2954 -5.0373 -5.0373 -4.9965 -4.9965 1.1672 1.1672 1.1778 1.1778 2.5463 2.5463 2.6435 2.6435 2.6773 2.6773 2.6955 2.6955 4.8707 4.8707 4.8828 4.8828 5.4369 5.4369 6.4424 6.4424 6.9141 6.9141 7.7952 7.7952 9.5788 9.5788 k = 0.2927 0.2927-0.0000 ( 6104 PWs) bands (ev): -21.5475 -21.5475 -21.4902 -21.4902 -21.4778 -21.4778 -9.3924 -9.3924 -6.4026 -6.4026 -6.3446 -6.3446 -6.1861 -6.1861 -5.6483 -5.6483 -5.5838 -5.5838 -5.4438 -5.4438 -5.3022 -5.3022 -5.0401 -5.0401 -4.9994 -4.9994 1.1655 1.1655 1.1766 1.1766 2.5190 2.5190 2.6407 2.6407 2.6735 2.6735 2.6912 2.6912 4.9087 4.9087 4.9201 4.9201 5.4435 5.4435 6.4672 6.4672 6.9522 6.9522 7.8240 7.8240 9.5143 9.5143 k = 0.2805 0.2805-0.0000 ( 6110 PWs) bands (ev): -21.5501 -21.5501 -21.4888 -21.4888 -21.4768 -21.4768 -9.3816 -9.3816 -6.4031 -6.4031 -6.3469 -6.3469 -6.1889 -6.1889 -5.6452 -5.6452 -5.5861 -5.5861 -5.4479 -5.4479 -5.3100 -5.3100 -5.0421 -5.0421 -5.0020 -5.0020 1.1637 1.1637 1.1753 1.1753 2.4897 2.4897 2.6379 2.6379 2.6694 2.6694 2.6873 2.6873 4.9476 4.9476 4.9582 4.9582 5.4503 5.4503 6.4979 6.4979 6.9934 6.9934 7.8544 7.8544 9.4509 9.4509 k = 0.2683 0.2683-0.0000 ( 6116 PWs) bands (ev): -21.5526 -21.5526 -21.4874 -21.4874 -21.4758 -21.4758 -9.3705 -9.3705 -6.4040 -6.4040 -6.3496 -6.3496 -6.1914 -6.1914 -5.6421 -5.6421 -5.5883 -5.5883 -5.4516 -5.4516 -5.3187 -5.3187 -5.0434 -5.0434 -5.0045 -5.0045 1.1619 1.1619 1.1738 1.1738 2.4586 2.4586 2.6349 2.6349 2.6651 2.6651 2.6838 2.6838 4.9869 4.9869 4.9967 4.9967 5.4572 5.4572 6.5346 6.5346 7.0376 7.0376 7.8866 7.8866 9.3888 9.3888 k = 0.2561 0.2561-0.0000 ( 6106 PWs) bands (ev): -21.5551 -21.5551 -21.4860 -21.4860 -21.4749 -21.4749 -9.3593 -9.3593 -6.4054 -6.4054 -6.3527 -6.3527 -6.1936 -6.1936 -5.6390 -5.6390 -5.5905 -5.5905 -5.4549 -5.4549 -5.3282 -5.3282 -5.0439 -5.0439 -5.0067 -5.0067 1.1601 1.1601 1.1721 1.1721 2.4262 2.4262 2.6318 2.6318 2.6606 2.6606 2.6805 2.6805 5.0266 5.0266 5.0355 5.0355 5.4641 5.4641 6.5776 6.5776 7.0847 7.0847 7.9206 7.9206 9.3281 9.3281 k = 0.2439 0.2439-0.0000 ( 6118 PWs) bands (ev): -21.5576 -21.5576 -21.4845 -21.4845 -21.4741 -21.4741 -9.3480 -9.3480 -6.4071 -6.4071 -6.3562 -6.3562 -6.1955 -6.1955 -5.6360 -5.6360 -5.5928 -5.5928 -5.4577 -5.4577 -5.3383 -5.3383 -5.0439 -5.0439 -5.0086 -5.0086 1.1582 1.1582 1.1703 1.1703 2.3928 2.3928 2.6287 2.6287 2.6558 2.6558 2.6773 2.6773 5.0663 5.0663 5.0744 5.0744 5.4710 5.4710 6.6268 6.6268 7.1349 7.1349 7.9563 7.9563 9.2691 9.2691 k = 0.2317 0.2317-0.0000 ( 6120 PWs) bands (ev): -21.5600 -21.5600 -21.4831 -21.4831 -21.4733 -21.4733 -9.3366 -9.3366 -6.4091 -6.4091 -6.3602 -6.3602 -6.1969 -6.1969 -5.6331 -5.6331 -5.5949 -5.5949 -5.4601 -5.4601 -5.3489 -5.3489 -5.0434 -5.0434 -5.0103 -5.0103 1.1564 1.1564 1.1683 1.1683 2.3587 2.3587 2.6255 2.6255 2.6510 2.6510 2.6741 2.6741 5.1057 5.1057 5.1130 5.1130 5.4779 5.4779 6.6821 6.6821 7.1881 7.1881 7.9937 7.9937 9.2118 9.2118 k = 0.2195 0.2195-0.0000 ( 6120 PWs) bands (ev): -21.5624 -21.5624 -21.4817 -21.4817 -21.4725 -21.4725 -9.3253 -9.3253 -6.4113 -6.4113 -6.3647 -6.3647 -6.1980 -6.1980 -5.6303 -5.6303 -5.5970 -5.5970 -5.4621 -5.4621 -5.3598 -5.3598 -5.0424 -5.0424 -5.0117 -5.0117 1.1545 1.1545 1.1662 1.1662 2.3242 2.3242 2.6224 2.6224 2.6460 2.6460 2.6711 2.6711 5.1447 5.1447 5.1511 5.1511 5.4847 5.4847 6.7435 6.7435 7.2443 7.2443 8.0328 8.0328 9.1563 9.1563 k = 0.2073 0.2073-0.0000 ( 6118 PWs) bands (ev): -21.5646 -21.5646 -21.4803 -21.4803 -21.4718 -21.4718 -9.3141 -9.3141 -6.4138 -6.4138 -6.3696 -6.3696 -6.1987 -6.1987 -5.6278 -5.6278 -5.5990 -5.5990 -5.4636 -5.4636 -5.3708 -5.3708 -5.0410 -5.0410 -5.0129 -5.0129 1.1527 1.1527 1.1640 1.1640 2.2896 2.2896 2.6192 2.6192 2.6410 2.6410 2.6680 2.6680 5.1829 5.1829 5.1887 5.1887 5.4913 5.4913 6.8105 6.8105 7.3038 7.3038 8.0735 8.0735 9.1029 9.1029 k = 0.1951 0.1951-0.0000 ( 6118 PWs) bands (ev): -21.5668 -21.5668 -21.4789 -21.4789 -21.4712 -21.4712 -9.3030 -9.3030 -6.4163 -6.4163 -6.3750 -6.3750 -6.1991 -6.1991 -5.6255 -5.6255 -5.6009 -5.6009 -5.4646 -5.4646 -5.3818 -5.3818 -5.0393 -5.0393 -5.0138 -5.0138 1.1509 1.1509 1.1617 1.1617 2.2552 2.2552 2.6160 2.6160 2.6360 2.6360 2.6651 2.6651 5.2203 5.2203 5.2253 5.2253 5.4979 5.4979 6.8829 6.8829 7.3665 7.3665 8.1159 8.1159 9.0516 9.0516 k = 0.1829 0.1829-0.0000 ( 6112 PWs) bands (ev): -21.5689 -21.5689 -21.4776 -21.4776 -21.4706 -21.4706 -9.2922 -9.2922 -6.4190 -6.4190 -6.3807 -6.3807 -6.1992 -6.1992 -5.6235 -5.6235 -5.6026 -5.6026 -5.4653 -5.4653 -5.3927 -5.3927 -5.0373 -5.0373 -5.0145 -5.0145 1.1491 1.1491 1.1593 1.1593 2.2213 2.2213 2.6128 2.6128 2.6310 2.6310 2.6622 2.6622 5.2565 5.2565 5.2609 5.2609 5.5042 5.5042 6.9602 6.9602 7.4325 7.4325 8.1597 8.1597 9.0026 9.0026 k = 0.1707 0.1707-0.0000 ( 6112 PWs) bands (ev): -21.5709 -21.5709 -21.4763 -21.4763 -21.4700 -21.4700 -9.2816 -9.2816 -6.4217 -6.4217 -6.3867 -6.3867 -6.1990 -6.1990 -5.6217 -5.6217 -5.6043 -5.6043 -5.4655 -5.4655 -5.4032 -5.4032 -5.0352 -5.0352 -5.0150 -5.0150 1.1474 1.1474 1.1568 1.1568 2.1881 2.1881 2.6098 2.6098 2.6260 2.6260 2.6594 2.6594 5.2914 5.2914 5.2953 5.2953 5.5103 5.5103 7.0418 7.0418 7.5021 7.5021 8.2050 8.2050 8.9560 8.9560 k = 0.1585 0.1585-0.0000 ( 6108 PWs) bands (ev): -21.5728 -21.5728 -21.4750 -21.4750 -21.4695 -21.4695 -9.2715 -9.2715 -6.4243 -6.4243 -6.3929 -6.3929 -6.1987 -6.1987 -5.6203 -5.6203 -5.6058 -5.6058 -5.4654 -5.4654 -5.4134 -5.4134 -5.0330 -5.0330 -5.0152 -5.0152 1.1458 1.1458 1.1544 1.1544 2.1560 2.1560 2.6068 2.6068 2.6212 2.6212 2.6567 2.6567 5.3248 5.3248 5.3282 5.3282 5.5161 5.5161 7.1271 7.1271 7.5752 7.5752 8.2516 8.2516 8.9120 8.9120 k = 0.1463 0.1463-0.0000 ( 6096 PWs) bands (ev): -21.5746 -21.5746 -21.4739 -21.4739 -21.4690 -21.4690 -9.2618 -9.2618 -6.4270 -6.4270 -6.3991 -6.3991 -6.1983 -6.1983 -5.6191 -5.6191 -5.6073 -5.6073 -5.4650 -5.4650 -5.4231 -5.4231 -5.0306 -5.0306 -5.0154 -5.0154 1.1442 1.1442 1.1519 1.1519 2.1253 2.1253 2.6039 2.6039 2.6165 2.6165 2.6541 2.6541 5.3566 5.3566 5.3595 5.3595 5.5216 5.5216 7.2152 7.2152 7.6520 7.6520 8.2992 8.2992 8.8708 8.8708 k = 0.1341 0.1341-0.0000 ( 6114 PWs) bands (ev): -21.5763 -21.5763 -21.4727 -21.4727 -21.4686 -21.4686 -9.2525 -9.2525 -6.4295 -6.4295 -6.4052 -6.4052 -6.1978 -6.1978 -5.6182 -5.6182 -5.6086 -5.6086 -5.4644 -5.4644 -5.4322 -5.4322 -5.0283 -5.0283 -5.0153 -5.0153 1.1427 1.1427 1.1495 1.1495 2.0961 2.0961 2.6011 2.6011 2.6119 2.6119 2.6517 2.6517 5.3865 5.3865 5.3890 5.3890 5.5268 5.5268 7.3054 7.3054 7.7326 7.7326 8.3476 8.3476 8.8328 8.8328 k = 0.1220 0.1220-0.0000 ( 6126 PWs) bands (ev): -21.5778 -21.5778 -21.4717 -21.4717 -21.4682 -21.4682 -9.2439 -9.2439 -6.4319 -6.4319 -6.4112 -6.4112 -6.1973 -6.1973 -5.6175 -5.6175 -5.6098 -5.6098 -5.4635 -5.4635 -5.4407 -5.4407 -5.0261 -5.0261 -5.0152 -5.0152 1.1413 1.1413 1.1472 1.1472 2.0686 2.0686 2.5985 2.5985 2.6076 2.6076 2.6495 2.6495 5.4143 5.4143 5.4166 5.4166 5.5317 5.5317 7.3968 7.3968 7.8168 7.8168 8.3962 8.3962 8.7984 8.7984 k = 0.1098 0.1098-0.0000 ( 6118 PWs) bands (ev): -21.5793 -21.5793 -21.4707 -21.4707 -21.4679 -21.4679 -9.2359 -9.2359 -6.4342 -6.4342 -6.4170 -6.4170 -6.1967 -6.1967 -5.6171 -5.6171 -5.6109 -5.6109 -5.4626 -5.4626 -5.4484 -5.4484 -5.0238 -5.0238 -5.0150 -5.0150 1.1400 1.1400 1.1450 1.1450 2.0432 2.0432 2.5961 2.5961 2.6036 2.6036 2.6474 2.6474 5.4400 5.4400 5.4421 5.4421 5.5361 5.5361 7.4885 7.4885 7.9042 7.9042 8.4439 8.4439 8.7686 8.7686 k = 0.0976 0.0976-0.0000 ( 6120 PWs) bands (ev): -21.5805 -21.5805 -21.4699 -21.4699 -21.4676 -21.4676 -9.2285 -9.2285 -6.4363 -6.4363 -6.4224 -6.4224 -6.1962 -6.1962 -5.6168 -5.6168 -5.6120 -5.6120 -5.4617 -5.4617 -5.4552 -5.4552 -5.0218 -5.0218 -5.0147 -5.0147 1.1388 1.1388 1.1429 1.1429 2.0199 2.0199 2.5938 2.5938 2.5999 2.5999 2.6455 2.6455 5.4633 5.4633 5.4654 5.4654 5.5402 5.5402 7.5797 7.5797 7.9940 7.9940 8.4889 8.4889 8.7452 8.7452 k = 0.0854 0.0854-0.0000 ( 6128 PWs) bands (ev): -21.5817 -21.5817 -21.4691 -21.4691 -21.4673 -21.4673 -9.2219 -9.2219 -6.4383 -6.4383 -6.4273 -6.4273 -6.1957 -6.1957 -5.6166 -5.6166 -5.6129 -5.6129 -5.4627 -5.4627 -5.4593 -5.4593 -5.0198 -5.0198 -5.0143 -5.0143 1.1377 1.1377 1.1409 1.1409 1.9989 1.9989 2.5918 2.5918 2.5965 2.5965 2.6438 2.6438 5.4843 5.4843 5.4863 5.4863 5.5438 5.5438 7.6695 7.6695 8.0846 8.0846 8.5269 8.5269 8.7323 8.7323 k = 0.0732 0.0732-0.0000 ( 6110 PWs) bands (ev): -21.5827 -21.5827 -21.4684 -21.4684 -21.4671 -21.4671 -9.2161 -9.2161 -6.4400 -6.4400 -6.4318 -6.4318 -6.1952 -6.1952 -5.6165 -5.6165 -5.6138 -5.6138 -5.4674 -5.4674 -5.4589 -5.4589 -5.0180 -5.0180 -5.0140 -5.0140 1.1367 1.1367 1.1392 1.1392 1.9805 1.9805 2.5900 2.5900 2.5935 2.5935 2.6423 2.6423 5.5026 5.5026 5.5047 5.5047 5.5470 5.5470 7.7571 7.7571 8.1739 8.1739 8.5507 8.5507 8.7369 8.7369 k = 0.0610 0.0610-0.0000 ( 6106 PWs) bands (ev): -21.5835 -21.5835 -21.4678 -21.4678 -21.4669 -21.4669 -9.2110 -9.2110 -6.4415 -6.4415 -6.4357 -6.4357 -6.1948 -6.1948 -5.6165 -5.6165 -5.6146 -5.6146 -5.4719 -5.4719 -5.4580 -5.4580 -5.0165 -5.0165 -5.0137 -5.0137 1.1359 1.1359 1.1377 1.1377 1.9646 1.9646 2.5884 2.5884 2.5909 2.5909 2.6411 2.6411 5.5183 5.5183 5.5204 5.5204 5.5498 5.5498 7.8415 7.8415 8.2584 8.2584 8.5551 8.5551 8.7638 8.7638 k = 0.0488 0.0488-0.0000 ( 6098 PWs) bands (ev): -21.5842 -21.5842 -21.4673 -21.4673 -21.4667 -21.4667 -9.2069 -9.2069 -6.4427 -6.4427 -6.4390 -6.4390 -6.1945 -6.1945 -5.6165 -5.6165 -5.6153 -5.6153 -5.4756 -5.4756 -5.4572 -5.4572 -5.0152 -5.0152 -5.0134 -5.0134 1.1352 1.1352 1.1364 1.1364 1.9515 1.9515 2.5871 2.5871 2.5887 2.5887 2.6400 2.6400 5.5312 5.5312 5.5335 5.5335 5.5521 5.5521 7.9213 7.9213 8.3336 8.3336 8.5442 8.5442 8.8085 8.8085 k = 0.0366 0.0366-0.0000 ( 6092 PWs) bands (ev): -21.5848 -21.5848 -21.4669 -21.4669 -21.4666 -21.4666 -9.2036 -9.2036 -6.4437 -6.4437 -6.4416 -6.4416 -6.1943 -6.1943 -5.6165 -5.6165 -5.6158 -5.6158 -5.4785 -5.4785 -5.4565 -5.4565 -5.0142 -5.0142 -5.0131 -5.0131 1.1347 1.1347 1.1354 1.1354 1.9413 1.9413 2.5861 2.5861 2.5870 2.5870 2.6392 2.6392 5.5414 5.5414 5.5436 5.5436 5.5540 5.5540 7.9942 7.9942 8.3950 8.3950 8.5246 8.5246 8.8628 8.8628 k = 0.0244 0.0244-0.0000 ( 6080 PWs) bands (ev): -21.5852 -21.5852 -21.4666 -21.4666 -21.4665 -21.4665 -9.2013 -9.2013 -6.4444 -6.4444 -6.4434 -6.4434 -6.1941 -6.1941 -5.6165 -5.6165 -5.6162 -5.6162 -5.4805 -5.4805 -5.4560 -5.4560 -5.0134 -5.0134 -5.0130 -5.0130 1.1343 1.1343 1.1346 1.1346 1.9339 1.9339 2.5854 2.5854 2.5858 2.5858 2.6386 2.6386 5.5487 5.5487 5.5505 5.5505 5.5558 5.5558 8.0560 8.0560 8.4390 8.4390 8.5016 8.5016 8.9181 8.9181 k = 0.0122 0.0122-0.0000 ( 6053 PWs) bands (ev): -21.5854 -21.5854 -21.4665 -21.4665 -21.4664 -21.4664 -9.1998 -9.1998 -6.4448 -6.4448 -6.4446 -6.4446 -6.1940 -6.1940 -5.6166 -5.6166 -5.6165 -5.6165 -5.4817 -5.4817 -5.4557 -5.4557 -5.0130 -5.0130 -5.0128 -5.0128 1.1341 1.1341 1.1342 1.1342 1.9294 1.9294 2.5849 2.5849 2.5850 2.5850 2.6383 2.6383 5.5531 5.5531 5.5538 5.5538 5.5577 5.5577 8.0998 8.0998 8.4648 8.4648 8.4815 8.4815 8.9622 8.9622 k = 0.0000 0.0000 0.0000 ( 6043 PWs) bands (ev): -21.5855 -21.5855 -21.4664 -21.4664 -21.4664 -21.4664 -9.1994 -9.1994 -6.4449 -6.4449 -6.4449 -6.4449 -6.1939 -6.1939 -5.6166 -5.6166 -5.6166 -5.6166 -5.4822 -5.4822 -5.4556 -5.4556 -5.0128 -5.0128 -5.0128 -5.0128 1.1340 1.1340 1.1340 1.1340 1.9279 1.9279 2.5848 2.5848 2.5848 2.5848 2.6381 2.6381 5.5545 5.5545 5.5545 5.5545 5.5587 5.5587 8.1161 8.1161 8.4731 8.4731 8.4731 8.4731 8.9796 8.9796 k = 0.0000 0.0000 0.0000 ( 6043 PWs) bands (ev): -21.5855 -21.5855 -21.4664 -21.4664 -21.4664 -21.4664 -9.1994 -9.1994 -6.4449 -6.4449 -6.4449 -6.4449 -6.1939 -6.1939 -5.6166 -5.6166 -5.6166 -5.6166 -5.4822 -5.4822 -5.4556 -5.4556 -5.0128 -5.0128 -5.0128 -5.0128 1.1340 1.1340 1.1340 1.1340 1.9279 1.9279 2.5848 2.5848 2.5848 2.5848 2.6381 2.6381 5.5545 5.5545 5.5545 5.5545 5.5587 5.5587 8.1161 8.1161 8.4731 8.4731 8.4731 8.4731 8.9796 8.9796 k = 0.0100 0.0100 0.0100 ( 6049 PWs) bands (ev): -21.5854 -21.5854 -21.4664 -21.4664 -21.4664 -21.4664 -9.1998 -9.1998 -6.4447 -6.4447 -6.4446 -6.4446 -6.1940 -6.1940 -5.6166 -5.6166 -5.6165 -5.6165 -5.4817 -5.4817 -5.4557 -5.4557 -5.0129 -5.0129 -5.0129 -5.0129 1.1341 1.1341 1.1342 1.1342 1.9294 1.9294 2.5849 2.5849 2.5850 2.5850 2.6383 2.6383 5.5535 5.5535 5.5535 5.5535 5.5576 5.5576 8.0997 8.0997 8.4637 8.4637 8.4824 8.4824 8.9606 8.9606 k = 0.0200 0.0200 0.0200 ( 6082 PWs) bands (ev): -21.5852 -21.5852 -21.4666 -21.4666 -21.4666 -21.4666 -9.2013 -9.2013 -6.4442 -6.4442 -6.4436 -6.4436 -6.1941 -6.1941 -5.6165 -5.6165 -5.6162 -5.6162 -5.4805 -5.4805 -5.4560 -5.4560 -5.0134 -5.0134 -5.0130 -5.0130 1.1343 1.1343 1.1346 1.1346 1.9339 1.9339 2.5854 2.5854 2.5858 2.5858 2.6386 2.6386 5.5502 5.5502 5.5503 5.5503 5.5543 5.5543 8.0567 8.0567 8.4371 8.4371 8.5006 8.5006 8.9167 8.9167 k = 0.0300 0.0300 0.0300 ( 6088 PWs) bands (ev): -21.5848 -21.5848 -21.4667 -21.4667 -21.4667 -21.4667 -9.2037 -9.2037 -6.4433 -6.4433 -6.4419 -6.4419 -6.1943 -6.1943 -5.6165 -5.6165 -5.6158 -5.6158 -5.4784 -5.4784 -5.4565 -5.4565 -5.0141 -5.0141 -5.0132 -5.0132 1.1347 1.1347 1.1354 1.1354 1.9414 1.9414 2.5861 2.5861 2.5870 2.5870 2.6392 2.6392 5.5448 5.5448 5.5450 5.5450 5.5489 5.5489 7.9973 7.9973 8.3978 8.3978 8.5051 8.5051 8.8771 8.8771 k = 0.0400 0.0400 0.0400 ( 6094 PWs) bands (ev): -21.5842 -21.5842 -21.4670 -21.4670 -21.4670 -21.4670 -9.2070 -9.2070 -6.4420 -6.4420 -6.4396 -6.4396 -6.1945 -6.1945 -5.6165 -5.6165 -5.6152 -5.6152 -5.4755 -5.4755 -5.4572 -5.4572 -5.0150 -5.0150 -5.0136 -5.0136 1.1352 1.1352 1.1364 1.1364 1.9517 1.9517 2.5872 2.5872 2.5887 2.5887 2.6400 2.6400 5.5373 5.5373 5.5376 5.5376 5.5413 5.5413 7.9287 7.9287 8.3501 8.3501 8.4739 8.4739 8.8688 8.8688 k = 0.0500 0.0500 0.0500 ( 6106 PWs) bands (ev): -21.5835 -21.5835 -21.4673 -21.4673 -21.4673 -21.4673 -9.2112 -9.2112 -6.4404 -6.4404 -6.4367 -6.4367 -6.1948 -6.1948 -5.6166 -5.6166 -5.6144 -5.6144 -5.4718 -5.4718 -5.4580 -5.4580 -5.0163 -5.0163 -5.0140 -5.0140 1.1359 1.1359 1.1378 1.1378 1.9649 1.9649 2.5884 2.5884 2.5909 2.5909 2.6411 2.6411 5.5276 5.5276 5.5281 5.5281 5.5316 5.5316 7.8548 7.8548 8.2972 8.2972 8.4068 8.4068 8.8954 8.8954 k = 0.0600 0.0600 0.0600 ( 6118 PWs) bands (ev): -21.5827 -21.5827 -21.4677 -21.4677 -21.4677 -21.4677 -9.2163 -9.2163 -6.4385 -6.4385 -6.4332 -6.4332 -6.1952 -6.1952 -5.6168 -5.6168 -5.6134 -5.6134 -5.4673 -5.4673 -5.4588 -5.4588 -5.0177 -5.0177 -5.0145 -5.0145 1.1366 1.1366 1.1393 1.1393 1.9809 1.9809 2.5900 2.5900 2.5935 2.5935 2.6424 2.6424 5.5157 5.5157 5.5166 5.5166 5.5199 5.5199 7.7775 7.7775 8.2415 8.2415 8.3195 8.3195 8.9426 8.9426 k = 0.0700 0.0700 0.0700 ( 6127 PWs) bands (ev): -21.5817 -21.5817 -21.4682 -21.4682 -21.4682 -21.4682 -9.2223 -9.2223 -6.4363 -6.4363 -6.4291 -6.4291 -6.1956 -6.1956 -5.6172 -5.6172 -5.6121 -5.6121 -5.4622 -5.4622 -5.4595 -5.4595 -5.0192 -5.0192 -5.0150 -5.0150 1.1375 1.1375 1.1411 1.1411 1.9995 1.9995 2.5918 2.5918 2.5965 2.5965 2.6439 2.6439 5.5016 5.5016 5.5031 5.5031 5.5062 5.5062 7.6978 7.6978 8.1845 8.1845 8.2245 8.2245 8.9993 8.9993 k = 0.0800 0.0800 0.0800 ( 6133 PWs) bands (ev): -21.5805 -21.5805 -21.4687 -21.4687 -21.4687 -21.4687 -9.2291 -9.2291 -6.4338 -6.4338 -6.4246 -6.4246 -6.1961 -6.1961 -5.6179 -5.6179 -5.6106 -5.6106 -5.4609 -5.4609 -5.4555 -5.4555 -5.0210 -5.0210 -5.0156 -5.0156 1.1386 1.1386 1.1431 1.1431 2.0205 2.0205 2.5938 2.5938 2.5999 2.5999 2.6456 2.6456 5.4854 5.4854 5.4877 5.4877 5.4906 5.4906 7.6164 7.6164 8.1274 8.1274 8.1284 8.1284 9.0595 9.0595 k = 0.0900 0.0900 0.0900 ( 6133 PWs) bands (ev): -21.5792 -21.5792 -21.4693 -21.4693 -21.4693 -21.4693 -9.2367 -9.2367 -6.4312 -6.4312 -6.4197 -6.4197 -6.1965 -6.1965 -5.6188 -5.6188 -5.6088 -5.6088 -5.4615 -5.4615 -5.4486 -5.4486 -5.0228 -5.0228 -5.0162 -5.0162 1.1397 1.1397 1.1453 1.1453 2.0439 2.0439 2.5960 2.5960 2.6036 2.6036 2.6476 2.6476 5.4669 5.4669 5.4704 5.4704 5.4731 5.4731 7.5336 7.5336 8.0348 8.0348 8.0708 8.0708 9.1202 9.1202 k = 0.1000 0.1000 0.1000 ( 6127 PWs) bands (ev): -21.5778 -21.5778 -21.4700 -21.4700 -21.4700 -21.4700 -9.2451 -9.2451 -6.4284 -6.4284 -6.4144 -6.4144 -6.1969 -6.1969 -5.6202 -5.6202 -5.6067 -5.6067 -5.4620 -5.4620 -5.4408 -5.4408 -5.0246 -5.0246 -5.0168 -5.0168 1.1409 1.1409 1.1476 1.1476 2.0695 2.0695 2.5984 2.5984 2.6077 2.6077 2.6498 2.6498 5.4464 5.4464 5.4513 5.4513 5.4539 5.4539 7.4498 7.4498 7.9455 7.9455 8.0154 8.0154 9.1802 9.1802 k = 0.1100 0.1100 0.1100 ( 6109 PWs) bands (ev): -21.5762 -21.5762 -21.4707 -21.4707 -21.4707 -21.4707 -9.2542 -9.2542 -6.4256 -6.4256 -6.4089 -6.4089 -6.1973 -6.1973 -5.6220 -5.6220 -5.6042 -5.6042 -5.4623 -5.4623 -5.4322 -5.4322 -5.0264 -5.0264 -5.0174 -5.0174 1.1422 1.1422 1.1500 1.1500 2.0970 2.0970 2.6010 2.6010 2.6119 2.6119 2.6522 2.6522 5.4236 5.4236 5.4305 5.4305 5.4330 5.4330 7.3656 7.3656 7.8616 7.8616 7.9616 7.9616 9.2387 9.2387 k = 0.1200 0.1200 0.1200 ( 6115 PWs) bands (ev): -21.5745 -21.5745 -21.4715 -21.4715 -21.4715 -21.4715 -9.2640 -9.2640 -6.4226 -6.4226 -6.4032 -6.4032 -6.1975 -6.1975 -5.6244 -5.6244 -5.6014 -5.6014 -5.4621 -5.4621 -5.4229 -5.4229 -5.0282 -5.0282 -5.0180 -5.0180 1.1435 1.1435 1.1525 1.1525 2.1262 2.1262 2.6036 2.6036 2.6164 2.6164 2.6548 2.6548 5.3989 5.3989 5.4081 5.4081 5.4104 5.4104 7.2816 7.2816 7.7835 7.7835 7.9097 7.9097 9.2956 9.2956 k = 0.1300 0.1300 0.1300 ( 6112 PWs) bands (ev): -21.5727 -21.5727 -21.4723 -21.4723 -21.4723 -21.4723 -9.2744 -9.2744 -6.4197 -6.4197 -6.3974 -6.3974 -6.1975 -6.1975 -5.6274 -5.6274 -5.5982 -5.5982 -5.4616 -5.4616 -5.4128 -5.4128 -5.0299 -5.0299 -5.0186 -5.0186 1.1449 1.1449 1.1551 1.1551 2.1568 2.1568 2.6064 2.6064 2.6211 2.6211 2.6576 2.6576 5.3721 5.3721 5.3840 5.3840 5.3863 5.3863 7.1985 7.1985 7.7115 7.7115 7.8599 7.8599 9.3510 9.3510 k = 0.1400 0.1400 0.1400 ( 6115 PWs) bands (ev): -21.5708 -21.5708 -21.4732 -21.4732 -21.4732 -21.4732 -9.2854 -9.2854 -6.4168 -6.4168 -6.3918 -6.3918 -6.1972 -6.1972 -5.6310 -5.6310 -5.5946 -5.5946 -5.4606 -5.4606 -5.4019 -5.4019 -5.0315 -5.0315 -5.0191 -5.0191 1.1463 1.1463 1.1576 1.1576 2.1886 2.1886 2.6091 2.6091 2.6258 2.6258 2.6607 2.6607 5.3433 5.3433 5.3586 5.3586 5.3607 5.3607 7.1173 7.1173 7.6454 7.6454 7.8126 7.8126 9.4053 9.4053 k = 0.1500 0.1500 0.1500 ( 6112 PWs) bands (ev): -21.5688 -21.5688 -21.4741 -21.4741 -21.4741 -21.4741 -9.2970 -9.2970 -6.4140 -6.4140 -6.3863 -6.3863 -6.1966 -6.1966 -5.6353 -5.6353 -5.5905 -5.5905 -5.4592 -5.4592 -5.3904 -5.3904 -5.0328 -5.0328 -5.0196 -5.0196 1.1477 1.1477 1.1602 1.1602 2.2213 2.2213 2.6119 2.6119 2.6306 2.6306 2.6640 2.6640 5.3127 5.3127 5.3317 5.3317 5.3337 5.3337 7.0387 7.0387 7.5849 7.5849 7.7678 7.7678 9.4587 9.4587 k = 0.1600 0.1600 0.1600 ( 6124 PWs) bands (ev): -21.5667 -21.5667 -21.4751 -21.4751 -21.4751 -21.4751 -9.3090 -9.3090 -6.4114 -6.4114 -6.3812 -6.3812 -6.1956 -6.1956 -5.6403 -5.6403 -5.5860 -5.5860 -5.4573 -5.4573 -5.3781 -5.3781 -5.0339 -5.0339 -5.0199 -5.0199 1.1491 1.1491 1.1626 1.1626 2.2544 2.2544 2.6147 2.6147 2.6354 2.6354 2.6676 2.6676 5.2803 5.2803 5.3036 5.3036 5.3054 5.3054 6.9636 6.9636 7.5298 7.5298 7.7257 7.7257 9.5115 9.5115 k = 0.1700 0.1700 0.1700 ( 6118 PWs) bands (ev): -21.5645 -21.5645 -21.4761 -21.4761 -21.4761 -21.4761 -9.3214 -9.3214 -6.4090 -6.4090 -6.3766 -6.3766 -6.1939 -6.1939 -5.6459 -5.6459 -5.5810 -5.5810 -5.4549 -5.4549 -5.3653 -5.3653 -5.0347 -5.0347 -5.0201 -5.0201 1.1505 1.1505 1.1650 1.1650 2.2877 2.2877 2.6174 2.6174 2.6401 2.6401 2.6715 2.6715 5.2463 5.2463 5.2743 5.2743 5.2759 5.2759 6.8927 6.8927 7.4798 7.4798 7.6865 7.6865 9.5641 9.5641 k = 0.1800 0.1800 0.1800 ( 6130 PWs) bands (ev): -21.5622 -21.5622 -21.4771 -21.4771 -21.4771 -21.4771 -9.3342 -9.3342 -6.4068 -6.4068 -6.3726 -6.3726 -6.1916 -6.1916 -5.6522 -5.6522 -5.5754 -5.5754 -5.4520 -5.4520 -5.3518 -5.3518 -5.0352 -5.0352 -5.0202 -5.0202 1.1519 1.1519 1.1673 1.1673 2.3208 2.3208 2.6200 2.6200 2.6448 2.6448 2.6757 2.6757 5.2108 5.2108 5.2440 5.2440 5.2454 5.2454 6.8267 6.8267 7.4346 7.4346 7.6502 7.6502 9.6167 9.6167 k = 0.1900 0.1900 0.1900 ( 6121 PWs) bands (ev): -21.5598 -21.5598 -21.4782 -21.4782 -21.4782 -21.4782 -9.3473 -9.3473 -6.4048 -6.4048 -6.3693 -6.3693 -6.1886 -6.1886 -5.6590 -5.6590 -5.5694 -5.5694 -5.4488 -5.4488 -5.3377 -5.3377 -5.0353 -5.0353 -5.0202 -5.0202 1.1533 1.1533 1.1694 1.1694 2.3533 2.3533 2.6225 2.6225 2.6492 2.6492 2.6802 2.6802 5.1740 5.1740 5.2128 5.2128 5.2140 5.2140 6.7663 6.7663 7.3941 7.3941 7.6168 7.6168 9.6693 9.6693 k = 0.2000 0.2000 0.2000 ( 6106 PWs) bands (ev): -21.5574 -21.5574 -21.4793 -21.4793 -21.4793 -21.4793 -9.3607 -9.3607 -6.4032 -6.4032 -6.3669 -6.3669 -6.1848 -6.1848 -5.6664 -5.6664 -5.5628 -5.5628 -5.4452 -5.4452 -5.3232 -5.3232 -5.0351 -5.0351 -5.0200 -5.0200 1.1545 1.1545 1.1714 1.1714 2.3847 2.3847 2.6248 2.6248 2.6535 2.6535 2.6851 2.6851 5.1362 5.1362 5.1807 5.1807 5.1817 5.1817 6.7117 6.7117 7.3579 7.3579 7.5866 7.5866 9.7221 9.7221 k = 0.2100 0.2100 0.2100 ( 6112 PWs) bands (ev): -21.5550 -21.5550 -21.4804 -21.4804 -21.4804 -21.4804 -9.3742 -9.3742 -6.4020 -6.4020 -6.3654 -6.3654 -6.1801 -6.1801 -5.6742 -5.6742 -5.5558 -5.5558 -5.4413 -5.4413 -5.3081 -5.3081 -5.0345 -5.0345 -5.0197 -5.0197 1.1558 1.1558 1.1732 1.1732 2.4147 2.4147 2.6269 2.6269 2.6576 2.6576 2.6904 2.6904 5.0976 5.0976 5.1480 5.1480 5.1488 5.1488 6.6635 6.6635 7.3260 7.3260 7.5595 7.5595 9.7750 9.7750 k = 0.2200 0.2200 0.2200 ( 6097 PWs) bands (ev): -21.5524 -21.5524 -21.4816 -21.4816 -21.4815 -21.4815 -9.3879 -9.3879 -6.4010 -6.4010 -6.3647 -6.3647 -6.1747 -6.1747 -5.6824 -5.6824 -5.5483 -5.5483 -5.4371 -5.4371 -5.2926 -5.2926 -5.0334 -5.0334 -5.0191 -5.0191 1.1569 1.1569 1.1748 1.1748 2.4430 2.4430 2.6288 2.6288 2.6614 2.6614 2.6960 2.6960 5.0586 5.0586 5.1148 5.1148 5.1152 5.1152 6.6219 6.6219 7.2982 7.2982 7.5355 7.5355 9.8278 9.8279 k = 0.2300 0.2300 0.2300 ( 6106 PWs) bands (ev): -21.5499 -21.5499 -21.4827 -21.4827 -21.4827 -21.4827 -9.4017 -9.4017 -6.4005 -6.4005 -6.3649 -6.3649 -6.1684 -6.1684 -5.6910 -5.6910 -5.5403 -5.5403 -5.4328 -5.4328 -5.2768 -5.2768 -5.0320 -5.0320 -5.0184 -5.0184 1.1579 1.1579 1.1761 1.1761 2.4691 2.4691 2.6305 2.6305 2.6649 2.6649 2.7019 2.7019 5.0193 5.0193 5.0811 5.0811 5.0813 5.0813 6.5872 6.5872 7.2743 7.2743 7.5146 7.5146 9.8804 9.8804 k = 0.2400 0.2400 0.2400 ( 6118 PWs) bands (ev): -21.5473 -21.5473 -21.4839 -21.4839 -21.4839 -21.4839 -9.4156 -9.4156 -6.4003 -6.4003 -6.3660 -6.3660 -6.1615 -6.1615 -5.6998 -5.6998 -5.5319 -5.5319 -5.4283 -5.4283 -5.2606 -5.2606 -5.0301 -5.0301 -5.0175 -5.0175 1.1589 1.1589 1.1772 1.1772 2.4928 2.4928 2.6319 2.6319 2.6680 2.6680 2.7080 2.7080 4.9802 4.9802 5.0471 5.0471 5.0472 5.0472 6.5596 6.5596 7.2544 7.2544 7.4969 7.4969 9.9308 9.9320 k = 0.2500 0.2500 0.2500 ( 6106 PWs) bands (ev): -21.5448 -21.5448 -21.4850 -21.4850 -21.4850 -21.4850 -9.4294 -9.4294 -6.4005 -6.4005 -6.3677 -6.3677 -6.1540 -6.1540 -5.7088 -5.7088 -5.5231 -5.5231 -5.4237 -5.4237 -5.2442 -5.2442 -5.0278 -5.0278 -5.0164 -5.0164 1.1597 1.1597 1.1781 1.1781 2.5141 2.5141 2.6331 2.6331 2.6708 2.6708 2.7142 2.7142 4.9416 4.9416 5.0127 5.0127 5.0131 5.0131 6.5390 6.5390 7.2382 7.2382 7.4823 7.4823 9.9768 9.9776 k = 0.2600 0.2600 0.2600 ( 6112 PWs) bands (ev): -21.5422 -21.5422 -21.4862 -21.4862 -21.4862 -21.4862 -9.4431 -9.4431 -6.4011 -6.4011 -6.3702 -6.3702 -6.1460 -6.1460 -5.7180 -5.7180 -5.5139 -5.5139 -5.4191 -5.4191 -5.2276 -5.2276 -5.0251 -5.0251 -5.0150 -5.0150 1.1605 1.1605 1.1787 1.1787 2.5327 2.5327 2.6340 2.6340 2.6733 2.6733 2.7202 2.7202 4.9038 4.9038 4.9782 4.9782 4.9790 4.9790 6.5255 6.5255 7.2257 7.2257 7.4708 7.4708 10.0213 10.0226 k = 0.2700 0.2700 0.2700 ( 6094 PWs) bands (ev): -21.5396 -21.5396 -21.4873 -21.4873 -21.4873 -21.4873 -9.4568 -9.4568 -6.4020 -6.4020 -6.3731 -6.3731 -6.1377 -6.1377 -5.7272 -5.7272 -5.5045 -5.5045 -5.4145 -5.4145 -5.2109 -5.2109 -5.0220 -5.0220 -5.0134 -5.0134 1.1611 1.1611 1.1791 1.1791 2.5488 2.5488 2.6347 2.6347 2.6753 2.6753 2.7257 2.7257 4.8670 4.8670 4.9439 4.9439 4.9451 4.9451 6.5190 6.5190 7.2168 7.2168 7.4623 7.4623 10.0619 10.0620 k = 0.2800 0.2800 0.2800 ( 6106 PWs) bands (ev): -21.5371 -21.5371 -21.4885 -21.4885 -21.4885 -21.4885 -9.4702 -9.4702 -6.4033 -6.4033 -6.3766 -6.3766 -6.1290 -6.1290 -5.7364 -5.7364 -5.4949 -5.4949 -5.4099 -5.4099 -5.1941 -5.1941 -5.0185 -5.0185 -5.0117 -5.0117 1.1616 1.1616 1.1793 1.1793 2.5625 2.5625 2.6353 2.6353 2.6770 2.6770 2.7304 2.7304 4.8314 4.8314 4.9099 4.9099 4.9114 4.9114 6.5196 6.5196 7.2114 7.2114 7.4568 7.4568 10.0968 10.0968 k = 0.2900 0.2900 0.2900 ( 6112 PWs) bands (ev): -21.5345 -21.5345 -21.4896 -21.4896 -21.4896 -21.4896 -9.4834 -9.4834 -6.4049 -6.4049 -6.3804 -6.3804 -6.1202 -6.1202 -5.7456 -5.7456 -5.4851 -5.4851 -5.4053 -5.4053 -5.1774 -5.1774 -5.0148 -5.0148 -5.0097 -5.0097 1.1620 1.1620 1.1791 1.1791 2.5739 2.5739 2.6357 2.6357 2.6782 2.6782 2.7340 2.7340 4.7974 4.7974 4.8762 4.8762 4.8781 4.8781 6.5268 6.5268 7.2093 7.2093 7.4542 7.4542 10.1234 10.1234 k = 0.3000 0.3000 0.3000 ( 6100 PWs) bands (ev): -21.5321 -21.5321 -21.4907 -21.4907 -21.4907 -21.4907 -9.4964 -9.4964 -6.4067 -6.4067 -6.3845 -6.3845 -6.1114 -6.1114 -5.7547 -5.7547 -5.4753 -5.4753 -5.4009 -5.4009 -5.1607 -5.1607 -5.0107 -5.0107 -5.0075 -5.0075 1.1623 1.1623 1.1788 1.1788 2.5833 2.5833 2.6361 2.6361 2.6791 2.6791 2.7362 2.7362 4.7649 4.7649 4.8430 4.8430 4.8453 4.8453 6.5406 6.5406 7.2107 7.2107 7.4543 7.4543 10.1392 10.1392 k = 0.3100 0.3100 0.3100 ( 6106 PWs) bands (ev): -21.5296 -21.5296 -21.4918 -21.4918 -21.4918 -21.4918 -9.5090 -9.5090 -6.4088 -6.4088 -6.3888 -6.3888 -6.1025 -6.1025 -5.7637 -5.7637 -5.4654 -5.4654 -5.3966 -5.3966 -5.1442 -5.1442 -5.0064 -5.0064 -5.0051 -5.0051 1.1625 1.1625 1.1782 1.1782 2.5909 2.5909 2.6365 2.6365 2.6797 2.6797 2.7367 2.7367 4.7342 4.7342 4.8105 4.8105 4.8132 4.8132 6.5606 6.5606 7.2152 7.2152 7.4570 7.4570 10.1423 10.1423 k = 0.3200 0.3200 0.3200 ( 6097 PWs) bands (ev): -21.5272 -21.5272 -21.4929 -21.4929 -21.4929 -21.4929 -9.5212 -9.5212 -6.4111 -6.4111 -6.3933 -6.3933 -6.0938 -6.0938 -5.7725 -5.7725 -5.4556 -5.4556 -5.3924 -5.3924 -5.1280 -5.1280 -5.0026 -5.0026 -5.0019 -5.0019 1.1626 1.1626 1.1775 1.1775 2.5968 2.5968 2.6370 2.6370 2.6798 2.6798 2.7356 2.7356 4.7053 4.7053 4.7788 4.7788 4.7818 4.7818 6.5863 6.5863 7.2230 7.2230 7.4622 7.4622 10.1319 10.1320 k = 0.3300 0.3300 0.3300 ( 6094 PWs) bands (ev): -21.5249 -21.5249 -21.4939 -21.4939 -21.4939 -21.4939 -9.5331 -9.5331 -6.4135 -6.4135 -6.3978 -6.3978 -6.0852 -6.0852 -5.7810 -5.7810 -5.4460 -5.4460 -5.3884 -5.3884 -5.1121 -5.1121 -4.9998 -4.9998 -4.9972 -4.9972 1.1625 1.1625 1.1765 1.1765 2.6011 2.6011 2.6378 2.6378 2.6797 2.6797 2.7329 2.7329 4.6782 4.6782 4.7480 4.7480 4.7514 4.7514 6.6173 6.6173 7.2339 7.2339 7.4698 7.4698 10.1091 10.1091 k = 0.3400 0.3400 0.3400 ( 6094 PWs) bands (ev): -21.5227 -21.5227 -21.4949 -21.4949 -21.4949 -21.4949 -9.5445 -9.5445 -6.4161 -6.4161 -6.4023 -6.4023 -6.0768 -6.0768 -5.7892 -5.7892 -5.4365 -5.4365 -5.3846 -5.3846 -5.0966 -5.0966 -4.9970 -4.9970 -4.9924 -4.9924 1.1624 1.1624 1.1754 1.1754 2.6041 2.6041 2.6388 2.6388 2.6793 2.6793 2.7285 2.7285 4.6528 4.6528 4.7182 4.7182 4.7220 4.7220 6.6528 6.6528 7.2479 7.2479 7.4794 7.4794 10.0759 10.0759 k = 0.3500 0.3500 0.3500 ( 6094 PWs) bands (ev): -21.5206 -21.5206 -21.4959 -21.4959 -21.4959 -21.4959 -9.5554 -9.5554 -6.4188 -6.4188 -6.4068 -6.4068 -6.0687 -6.0687 -5.7971 -5.7971 -5.4273 -5.4273 -5.3809 -5.3809 -5.0816 -5.0816 -4.9940 -4.9940 -4.9876 -4.9876 1.1622 1.1622 1.1741 1.1741 2.6058 2.6058 2.6399 2.6399 2.6786 2.6786 2.7226 2.7226 4.6293 4.6293 4.6896 4.6896 4.6937 4.6937 6.6923 6.6923 7.2649 7.2649 7.4910 7.4910 10.0352 10.0353 k = 0.3600 0.3600 0.3600 ( 6103 PWs) bands (ev): -21.5185 -21.5185 -21.4968 -21.4968 -21.4968 -21.4968 -9.5658 -9.5658 -6.4215 -6.4215 -6.4112 -6.4112 -6.0610 -6.0610 -5.8047 -5.8047 -5.4185 -5.4185 -5.3775 -5.3775 -5.0671 -5.0671 -4.9909 -4.9909 -4.9828 -4.9828 1.1620 1.1620 1.1727 1.1727 2.6066 2.6066 2.6412 2.6412 2.6777 2.6777 2.7156 2.7156 4.6075 4.6075 4.6623 4.6623 4.6667 4.6667 6.7348 6.7348 7.2851 7.2851 7.5043 7.5043 9.9893 9.9893 k = 0.3700 0.3700 0.3700 ( 6097 PWs) bands (ev): -21.5165 -21.5165 -21.4977 -21.4977 -21.4977 -21.4977 -9.5756 -9.5756 -6.4242 -6.4242 -6.4154 -6.4154 -6.0536 -6.0536 -5.8118 -5.8118 -5.4100 -5.4100 -5.3742 -5.3742 -5.0533 -5.0533 -4.9878 -4.9878 -4.9780 -4.9780 1.1616 1.1616 1.1713 1.1713 2.6066 2.6066 2.6425 2.6425 2.6767 2.6767 2.7077 2.7077 4.5873 4.5873 4.6364 4.6364 4.6410 4.6410 6.7795 6.7795 7.3083 7.3083 7.5190 7.5190 9.9405 9.9406 k = 0.3800 0.3800 0.3800 ( 6091 PWs) bands (ev): -21.5147 -21.5147 -21.4985 -21.4985 -21.4985 -21.4985 -9.5849 -9.5849 -6.4269 -6.4269 -6.4195 -6.4195 -6.0467 -6.0467 -5.8185 -5.8185 -5.4021 -5.4021 -5.3712 -5.3712 -5.0402 -5.0402 -4.9846 -4.9846 -4.9732 -4.9732 1.1612 1.1612 1.1698 1.1698 2.6060 2.6060 2.6435 2.6435 2.6755 2.6755 2.6993 2.6993 4.5689 4.5689 4.6119 4.6119 4.6169 4.6169 6.8253 6.8253 7.3346 7.3346 7.5348 7.5348 9.8904 9.8904 k = 0.3900 0.3900 0.3900 ( 6079 PWs) bands (ev): -21.5130 -21.5130 -21.4992 -21.4992 -21.4992 -21.4992 -9.5935 -9.5935 -6.4295 -6.4295 -6.4234 -6.4234 -6.0402 -6.0402 -5.8248 -5.8248 -5.3946 -5.3946 -5.3684 -5.3684 -5.0279 -5.0279 -4.9815 -4.9815 -4.9686 -4.9686 1.1608 1.1608 1.1682 1.1682 2.6051 2.6051 2.6441 2.6441 2.6742 2.6742 2.6907 2.6907 4.5520 4.5520 4.5891 4.5891 4.5942 4.5942 6.8711 6.8711 7.3639 7.3639 7.5514 7.5514 9.8403 9.8403 k = 0.4000 0.4000 0.4000 ( 6076 PWs) bands (ev): -21.5114 -21.5114 -21.5000 -21.5000 -21.5000 -21.5000 -9.6015 -9.6015 -6.4320 -6.4320 -6.4271 -6.4271 -6.0342 -6.0342 -5.8306 -5.8306 -5.3876 -5.3876 -5.3658 -5.3658 -5.0164 -5.0164 -4.9785 -4.9785 -4.9642 -4.9642 1.1604 1.1604 1.1667 1.1667 2.6039 2.6039 2.6439 2.6439 2.6728 2.6728 2.6826 2.6826 4.5366 4.5366 4.5680 4.5680 4.5733 4.5733 6.9158 6.9158 7.3961 7.3961 7.5686 7.5686 9.7912 9.7912 k = 0.4100 0.4100 0.4100 ( 6076 PWs) bands (ev): -21.5099 -21.5099 -21.5006 -21.5006 -21.5006 -21.5006 -9.6087 -9.6087 -6.4344 -6.4344 -6.4304 -6.4304 -6.0287 -6.0287 -5.8359 -5.8359 -5.3813 -5.3813 -5.3635 -5.3635 -5.0059 -5.0059 -4.9755 -4.9755 -4.9600 -4.9600 1.1599 1.1599 1.1652 1.1652 2.6026 2.6026 2.6426 2.6426 2.6714 2.6714 2.6756 2.6756 4.5227 4.5227 4.5486 4.5486 4.5541 4.5541 6.9584 6.9584 7.4310 7.4310 7.5858 7.5858 9.7442 9.7442 k = 0.4200 0.4200 0.4200 ( 6082 PWs) bands (ev): -21.5086 -21.5086 -21.5012 -21.5012 -21.5012 -21.5012 -9.6153 -9.6153 -6.4366 -6.4366 -6.4335 -6.4335 -6.0237 -6.0237 -5.8406 -5.8406 -5.3755 -5.3755 -5.3614 -5.3614 -4.9964 -4.9964 -4.9727 -4.9727 -4.9560 -4.9560 1.1595 1.1595 1.1637 1.1637 2.6011 2.6011 2.6397 2.6397 2.6701 2.6701 2.6704 2.6704 4.5102 4.5102 4.5313 4.5313 4.5366 4.5366 6.9979 6.9979 7.4679 7.4679 7.6028 7.6028 9.6999 9.6999 k = 0.4300 0.4300 0.4300 ( 6076 PWs) bands (ev): -21.5074 -21.5074 -21.5017 -21.5017 -21.5017 -21.5017 -9.6212 -9.6212 -6.4386 -6.4386 -6.4363 -6.4363 -6.0193 -6.0193 -5.8449 -5.8449 -5.3704 -5.3704 -5.3595 -5.3595 -4.9880 -4.9880 -4.9701 -4.9701 -4.9524 -4.9524 1.1591 1.1591 1.1624 1.1624 2.5997 2.5997 2.6353 2.6353 2.6671 2.6671 2.6688 2.6688 4.4991 4.4991 4.5159 4.5159 4.5211 4.5211 7.0336 7.0336 7.5061 7.5061 7.6192 7.6192 9.6590 9.6591 k = 0.4400 0.4400 0.4400 ( 6064 PWs) bands (ev): -21.5064 -21.5064 -21.5022 -21.5022 -21.5022 -21.5022 -9.6263 -9.6263 -6.4404 -6.4404 -6.4387 -6.4387 -6.0155 -6.0155 -5.8485 -5.8485 -5.3659 -5.3659 -5.3579 -5.3579 -4.9807 -4.9807 -4.9678 -4.9678 -4.9490 -4.9490 1.1587 1.1587 1.1612 1.1612 2.5982 2.5982 2.6300 2.6300 2.6653 2.6653 2.6676 2.6676 4.4892 4.4892 4.5027 4.5027 4.5075 4.5075 7.0649 7.0649 7.5442 7.5442 7.6344 7.6344 9.6222 9.6223 k = 0.4500 0.4500 0.4500 ( 6073 PWs) bands (ev): -21.5055 -21.5055 -21.5026 -21.5026 -21.5026 -21.5026 -9.6307 -9.6307 -6.4420 -6.4420 -6.4408 -6.4408 -6.0122 -6.0122 -5.8517 -5.8517 -5.3621 -5.3621 -5.3565 -5.3565 -4.9745 -4.9745 -4.9657 -4.9657 -4.9460 -4.9460 1.1583 1.1583 1.1601 1.1601 2.5968 2.5968 2.6247 2.6247 2.6644 2.6644 2.6665 2.6665 4.4805 4.4805 4.4918 4.4918 4.4959 4.4959 7.0917 7.0917 7.5809 7.5809 7.6482 7.6482 9.5901 9.5901 k = 0.4600 0.4600 0.4600 ( 6074 PWs) bands (ev): -21.5048 -21.5048 -21.5029 -21.5029 -21.5029 -21.5029 -9.6342 -9.6342 -6.4433 -6.4433 -6.4426 -6.4426 -6.0095 -6.0095 -5.8542 -5.8542 -5.3590 -5.3590 -5.3554 -5.3554 -4.9695 -4.9695 -4.9640 -4.9640 -4.9434 -4.9434 1.1580 1.1580 1.1591 1.1591 2.5955 2.5955 2.6199 2.6199 2.6640 2.6640 2.6656 2.6656 4.4730 4.4730 4.4833 4.4833 4.4864 4.4864 7.1136 7.1136 7.6143 7.6143 7.6601 7.6601 9.5630 9.5631 k = 0.4700 0.4700 0.4700 ( 6068 PWs) bands (ev): -21.5042 -21.5042 -21.5031 -21.5031 -21.5031 -21.5031 -9.6370 -9.6370 -6.4443 -6.4443 -6.4439 -6.4439 -6.0074 -6.0074 -5.8562 -5.8562 -5.3565 -5.3565 -5.3545 -5.3545 -4.9657 -4.9657 -4.9626 -4.9626 -4.9413 -4.9413 1.1578 1.1578 1.1584 1.1584 2.5944 2.5944 2.6160 2.6160 2.6639 2.6639 2.6649 2.6649 4.4667 4.4667 4.4770 4.4770 4.4789 4.4789 7.1306 7.1306 7.6427 7.6427 7.6698 7.6698 9.5414 9.5414 k = 0.4800 0.4800 0.4800 ( 6068 PWs) bands (ev): -21.5038 -21.5038 -21.5033 -21.5033 -21.5033 -21.5033 -9.6390 -9.6390 -6.4451 -6.4451 -6.4449 -6.4449 -6.0060 -6.0060 -5.8577 -5.8577 -5.3548 -5.3548 -5.3539 -5.3539 -4.9629 -4.9629 -4.9616 -4.9616 -4.9397 -4.9397 1.1576 1.1576 1.1579 1.1579 2.5934 2.5934 2.6132 2.6132 2.6639 2.6639 2.6643 2.6643 4.4621 4.4621 4.4726 4.4726 4.4736 4.4736 7.1428 7.1428 7.6645 7.6645 7.6770 7.6770 9.5276 9.5307 k = 0.4900 0.4900 0.4900 ( 6056 PWs) bands (ev): -21.5035 -21.5035 -21.5034 -21.5034 -21.5034 -21.5034 -9.6403 -9.6403 -6.4455 -6.4455 -6.4455 -6.4455 -6.0051 -6.0051 -5.8585 -5.8585 -5.3537 -5.3537 -5.3535 -5.3535 -4.9613 -4.9613 -4.9610 -4.9610 -4.9388 -4.9388 1.1575 1.1575 1.1576 1.1576 2.5928 2.5928 2.6115 2.6115 2.6639 2.6639 2.6640 2.6640 4.4592 4.4592 4.4701 4.4701 4.4704 4.4704 7.1501 7.1501 7.6782 7.6782 7.6814 7.6814 9.5168 9.5175 k = 0.5000 0.5000 0.5000 ( 6008 PWs) bands (ev): -21.5035 -21.5035 -21.5035 -21.5035 -21.5035 -21.5035 -9.6406 -9.6406 -6.4457 -6.4457 -6.4457 -6.4457 -6.0047 -6.0047 -5.8588 -5.8588 -5.3534 -5.3534 -5.3534 -5.3534 -4.9608 -4.9608 -4.9608 -4.9608 -4.9384 -4.9384 1.1575 1.1575 1.1575 1.1575 2.5926 2.5926 2.6109 2.6109 2.6639 2.6639 2.6639 2.6639 4.4582 4.4582 4.4693 4.4693 4.4693 4.4693 7.1526 7.1526 7.6829 7.6829 7.6829 7.6829 9.5131 9.5131 k = 0.5000 0.5000 0.5000 ( 6008 PWs) bands (ev): -21.5035 -21.5035 -21.5035 -21.5035 -21.5035 -21.5035 -9.6406 -9.6406 -6.4457 -6.4457 -6.4457 -6.4457 -6.0047 -6.0047 -5.8588 -5.8588 -5.3534 -5.3534 -5.3534 -5.3534 -4.9608 -4.9608 -4.9608 -4.9608 -4.9384 -4.9384 1.1575 1.1575 1.1575 1.1575 2.5926 2.5926 2.6109 2.6109 2.6639 2.6639 2.6639 2.6639 4.4582 4.4582 4.4693 4.4693 4.4693 4.4693 7.1526 7.1526 7.6829 7.6829 7.6829 7.6829 9.5131 9.5131 k = 0.4878 0.5000 0.4878 ( 6060 PWs) bands (ev): -21.5035 -21.5035 -21.5035 -21.5035 -21.5034 -21.5034 -9.6403 -9.6403 -6.4456 -6.4456 -6.4455 -6.4455 -6.0051 -6.0051 -5.8585 -5.8585 -5.3537 -5.3537 -5.3535 -5.3535 -4.9614 -4.9614 -4.9609 -4.9609 -4.9388 -4.9388 1.1575 1.1575 1.1575 1.1575 2.5928 2.5928 2.6115 2.6115 2.6639 2.6639 2.6640 2.6640 4.4592 4.4592 4.4699 4.4699 4.4706 4.4706 7.1501 7.1501 7.6782 7.6782 7.6814 7.6814 9.5163 9.5177 k = 0.4756 0.5000 0.4756 ( 6060 PWs) bands (ev): -21.5037 -21.5037 -21.5035 -21.5035 -21.5032 -21.5032 -9.6391 -9.6391 -6.4452 -6.4452 -6.4448 -6.4448 -6.0059 -6.0059 -5.8577 -5.8577 -5.3548 -5.3548 -5.3538 -5.3538 -4.9631 -4.9631 -4.9614 -4.9614 -4.9397 -4.9397 1.1576 1.1576 1.1579 1.1579 2.5934 2.5934 2.6132 2.6132 2.6639 2.6639 2.6643 2.6643 4.4616 4.4616 4.4720 4.4720 4.4746 4.4746 7.1429 7.1429 7.6645 7.6645 7.6772 7.6772 9.5246 9.5248 k = 0.4634 0.5000 0.4634 ( 6064 PWs) bands (ev): -21.5040 -21.5040 -21.5035 -21.5035 -21.5030 -21.5030 -9.6371 -9.6371 -6.4446 -6.4446 -6.4437 -6.4437 -6.0074 -6.0074 -5.8562 -5.8562 -5.3565 -5.3565 -5.3544 -5.3544 -4.9661 -4.9661 -4.9623 -4.9623 -4.9411 -4.9411 1.1578 1.1578 1.1584 1.1584 2.5944 2.5944 2.6160 2.6160 2.6639 2.6639 2.6648 2.6648 4.4646 4.4646 4.4763 4.4763 4.4814 4.4814 7.1309 7.1309 7.6422 7.6422 7.6708 7.6708 9.5378 9.5378 k = 0.4512 0.5000 0.4512 ( 6064 PWs) bands (ev): -21.5045 -21.5045 -21.5035 -21.5035 -21.5026 -21.5026 -9.6343 -9.6343 -6.4438 -6.4438 -6.4421 -6.4421 -6.0095 -6.0095 -5.8543 -5.8543 -5.3590 -5.3590 -5.3553 -5.3553 -4.9703 -4.9703 -4.9636 -4.9636 -4.9429 -4.9429 1.1581 1.1581 1.1591 1.1591 2.5956 2.5956 2.6198 2.6198 2.6640 2.6640 2.6656 2.6656 4.4674 4.4674 4.4836 4.4836 4.4912 4.4912 7.1140 7.1140 7.6123 7.6123 7.6627 7.6627 9.5547 9.5547 k = 0.4390 0.5000 0.4390 ( 6080 PWs) bands (ev): -21.5050 -21.5050 -21.5035 -21.5035 -21.5021 -21.5021 -9.6308 -9.6308 -6.4428 -6.4428 -6.4401 -6.4401 -6.0121 -6.0121 -5.8517 -5.8517 -5.3621 -5.3621 -5.3564 -5.3564 -4.9758 -4.9758 -4.9654 -4.9654 -4.9448 -4.9448 1.1584 1.1584 1.1599 1.1599 2.5971 2.5971 2.6246 2.6246 2.6642 2.6642 2.6665 2.6665 4.4700 4.4700 4.4935 4.4935 4.5039 4.5039 7.0926 7.0926 7.5759 7.5759 7.6538 7.6538 9.5749 9.5749 k = 0.4268 0.5000 0.4268 ( 6078 PWs) bands (ev): -21.5057 -21.5057 -21.5035 -21.5035 -21.5015 -21.5015 -9.6265 -9.6265 -6.4415 -6.4415 -6.4378 -6.4378 -6.0154 -6.0154 -5.8486 -5.8486 -5.3659 -5.3659 -5.3577 -5.3577 -4.9826 -4.9826 -4.9677 -4.9677 -4.9467 -4.9467 1.1589 1.1589 1.1610 1.1610 2.5987 2.5987 2.6301 2.6301 2.6647 2.6647 2.6677 2.6677 4.4727 4.4727 4.5058 4.5058 4.5196 4.5196 7.0667 7.0667 7.5340 7.5340 7.6448 7.6448 9.5981 9.5981 k = 0.4146 0.5000 0.4146 ( 6074 PWs) bands (ev): -21.5065 -21.5065 -21.5035 -21.5035 -21.5008 -21.5008 -9.6215 -9.6215 -6.4401 -6.4401 -6.4350 -6.4350 -6.0192 -6.0192 -5.8450 -5.8450 -5.3704 -5.3704 -5.3592 -5.3592 -4.9907 -4.9907 -4.9707 -4.9707 -4.9485 -4.9485 1.1594 1.1594 1.1621 1.1621 2.6004 2.6004 2.6358 2.6358 2.6657 2.6657 2.6691 2.6691 4.4759 4.4759 4.5201 4.5201 4.5380 4.5380 7.0368 7.0368 7.4881 7.4881 7.6363 7.6363 9.6244 9.6244 k = 0.4024 0.5000 0.4024 ( 6074 PWs) bands (ev): -21.5073 -21.5073 -21.5036 -21.5036 -21.5001 -21.5001 -9.6158 -9.6158 -6.4384 -6.4384 -6.4319 -6.4319 -6.0235 -6.0235 -5.8407 -5.8407 -5.3755 -5.3755 -5.3610 -5.3610 -4.9999 -4.9999 -4.9743 -4.9743 -4.9501 -4.9501 1.1599 1.1599 1.1634 1.1634 2.6023 2.6023 2.6412 2.6412 2.6675 2.6675 2.6710 2.6710 4.4794 4.4794 4.5366 4.5366 4.5590 4.5590 7.0034 7.0034 7.4391 7.4391 7.6289 7.6289 9.6539 9.6539 k = 0.3902 0.5000 0.3902 ( 6082 PWs) bands (ev): -21.5083 -21.5083 -21.5036 -21.5036 -21.4992 -21.4992 -9.6094 -9.6094 -6.4365 -6.4365 -6.4285 -6.4285 -6.0284 -6.0284 -5.8360 -5.8360 -5.3812 -5.3812 -5.3631 -5.3631 -5.0102 -5.0102 -4.9784 -4.9784 -4.9516 -4.9516 1.1605 1.1605 1.1648 1.1648 2.6042 2.6042 2.6454 2.6454 2.6699 2.6699 2.6740 2.6740 4.4833 4.4833 4.5550 4.5550 4.5826 4.5826 6.9669 6.9669 7.3882 7.3882 7.6229 7.6229 9.6866 9.6866 k = 0.3780 0.5000 0.3780 ( 6084 PWs) bands (ev): -21.5094 -21.5094 -21.5036 -21.5036 -21.4983 -21.4983 -9.6023 -9.6023 -6.4345 -6.4345 -6.4248 -6.4248 -6.0338 -6.0338 -5.8307 -5.8307 -5.3875 -5.3875 -5.3653 -5.3653 -5.0216 -5.0216 -4.9830 -4.9830 -4.9529 -4.9529 1.1611 1.1611 1.1662 1.1662 2.6061 2.6061 2.6481 2.6481 2.6721 2.6721 2.6792 2.6792 4.4878 4.4878 4.5753 4.5753 4.6085 4.6085 6.9280 6.9280 7.3365 7.3365 7.6184 7.6184 9.7224 9.7224 k = 0.3659 0.5000 0.3659 ( 6082 PWs) bands (ev): -21.5106 -21.5106 -21.5036 -21.5036 -21.4972 -21.4972 -9.5947 -9.5947 -6.4323 -6.4323 -6.4209 -6.4209 -6.0398 -6.0398 -5.8250 -5.8250 -5.3944 -5.3944 -5.3678 -5.3678 -5.0338 -5.0338 -4.9880 -4.9880 -4.9540 -4.9540 1.1617 1.1617 1.1677 1.1677 2.6080 2.6080 2.6495 2.6495 2.6740 2.6740 2.6861 2.6861 4.4928 4.4928 4.5974 4.5974 4.6365 4.6365 6.8871 6.8871 7.2851 7.2851 7.6156 7.6156 9.7612 9.7612 k = 0.3537 0.5000 0.3537 ( 6088 PWs) bands (ev): -21.5119 -21.5119 -21.5037 -21.5037 -21.4961 -21.4961 -9.5865 -9.5865 -6.4299 -6.4299 -6.4167 -6.4167 -6.0462 -6.0462 -5.8187 -5.8187 -5.4019 -5.4019 -5.3705 -5.3705 -5.0467 -5.0467 -4.9934 -4.9934 -4.9551 -4.9551 1.1624 1.1624 1.1692 1.1692 2.6098 2.6098 2.6502 2.6502 2.6758 2.6758 2.6939 2.6939 4.4983 4.4983 4.6213 4.6213 4.6665 4.6665 6.8446 6.8446 7.2352 7.2352 7.6144 7.6144 9.8031 9.8031 k = 0.3415 0.5000 0.3415 ( 6096 PWs) bands (ev): -21.5132 -21.5132 -21.5037 -21.5037 -21.4950 -21.4950 -9.5777 -9.5777 -6.4274 -6.4274 -6.4124 -6.4124 -6.0530 -6.0530 -5.8120 -5.8120 -5.4098 -5.4098 -5.3735 -5.3735 -5.0603 -5.0603 -4.9989 -4.9989 -4.9562 -4.9562 1.1630 1.1630 1.1707 1.1707 2.6115 2.6115 2.6504 2.6504 2.6776 2.6776 2.7019 2.7019 4.5045 4.5045 4.6468 4.6468 4.6983 4.6983 6.8007 6.8007 7.1878 7.1878 7.6150 7.6150 9.8477 9.8477 k = 0.3293 0.5000 0.3293 ( 6096 PWs) bands (ev): -21.5146 -21.5146 -21.5037 -21.5037 -21.4937 -21.4937 -9.5685 -9.5685 -6.4248 -6.4248 -6.4079 -6.4079 -6.0602 -6.0602 -5.8048 -5.8048 -5.4182 -5.4182 -5.3767 -5.3767 -5.0744 -5.0744 -5.0046 -5.0046 -4.9572 -4.9572 1.1637 1.1637 1.1721 1.1721 2.6129 2.6129 2.6505 2.6505 2.6792 2.6792 2.7098 2.7098 4.5112 4.5112 4.6739 4.6739 4.7317 4.7317 6.7555 6.7555 7.1440 7.1440 7.6171 7.6171 9.8951 9.8951 k = 0.3171 0.5000 0.3171 ( 6112 PWs) bands (ev): -21.5160 -21.5160 -21.5038 -21.5038 -21.4925 -21.4925 -9.5588 -9.5588 -6.4222 -6.4222 -6.4033 -6.4033 -6.0678 -6.0678 -5.7972 -5.7972 -5.4271 -5.4271 -5.3801 -5.3801 -5.0888 -5.0888 -5.0103 -5.0103 -4.9581 -4.9581 1.1643 1.1643 1.1735 1.1735 2.6140 2.6140 2.6505 2.6505 2.6808 2.6808 2.7172 2.7172 4.5186 4.5186 4.7023 4.7023 4.7664 4.7664 6.7089 6.7089 7.1050 7.1050 7.6208 7.6208 9.9451 9.9451 k = 0.3049 0.5000 0.3049 ( 6118 PWs) bands (ev): -21.5176 -21.5176 -21.5038 -21.5038 -21.4911 -21.4911 -9.5488 -9.5488 -6.4195 -6.4195 -6.3985 -6.3985 -6.0757 -6.0757 -5.7893 -5.7893 -5.4363 -5.4363 -5.3838 -5.3838 -5.1036 -5.1036 -5.0161 -5.0161 -4.9591 -4.9591 1.1649 1.1649 1.1748 1.1748 2.6146 2.6146 2.6507 2.6507 2.6822 2.6822 2.7239 2.7239 4.5267 4.5267 4.7321 4.7321 4.8024 4.8024 6.6608 6.6608 7.0718 7.0718 7.6260 7.6260 9.9975 9.9975 k = 0.2927 0.5000 0.2927 ( 6122 PWs) bands (ev): -21.5191 -21.5191 -21.5038 -21.5038 -21.4898 -21.4898 -9.5384 -9.5384 -6.4169 -6.4169 -6.3937 -6.3937 -6.0839 -6.0839 -5.7811 -5.7811 -5.4459 -5.4459 -5.3877 -5.3877 -5.1184 -5.1184 -5.0218 -5.0218 -4.9600 -4.9600 1.1655 1.1655 1.1761 1.1761 2.6148 2.6148 2.6512 2.6512 2.6833 2.6833 2.7298 2.7298 4.5353 4.5353 4.7631 4.7631 4.8393 4.8393 6.6113 6.6113 7.0451 7.0451 7.6327 7.6327 10.0521 10.0521 k = 0.2805 0.5000 0.2805 ( 6118 PWs) bands (ev): -21.5207 -21.5207 -21.5039 -21.5039 -21.4884 -21.4884 -9.5277 -9.5277 -6.4143 -6.4143 -6.3888 -6.3888 -6.0923 -6.0923 -5.7725 -5.7725 -5.4558 -5.4558 -5.3919 -5.3919 -5.1333 -5.1333 -5.0273 -5.0273 -4.9609 -4.9609 1.1661 1.1661 1.1772 1.1772 2.6143 2.6143 2.6518 2.6518 2.6841 2.6841 2.7349 2.7349 4.5446 4.5446 4.7951 4.7951 4.8770 4.8770 6.5605 6.5605 7.0255 7.0255 7.6408 7.6408 10.1089 10.1089 k = 0.2683 0.5000 0.2683 ( 6106 PWs) bands (ev): -21.5223 -21.5223 -21.5039 -21.5039 -21.4869 -21.4869 -9.5168 -9.5168 -6.4119 -6.4119 -6.3838 -6.3838 -6.1008 -6.1008 -5.7637 -5.7637 -5.4658 -5.4658 -5.3963 -5.3963 -5.1482 -5.1482 -5.0327 -5.0327 -4.9618 -4.9618 1.1666 1.1666 1.1783 1.1783 2.6132 2.6132 2.6527 2.6527 2.6846 2.6846 2.7390 2.7390 4.5546 4.5546 4.8281 4.8281 4.9152 4.9152 6.5084 6.5084 7.0134 7.0134 7.6502 7.6502 10.1676 10.1676 k = 0.2561 0.5000 0.2561 ( 6126 PWs) bands (ev): -21.5239 -21.5239 -21.5040 -21.5040 -21.4855 -21.4855 -9.5058 -9.5058 -6.4096 -6.4096 -6.3788 -6.3788 -6.1094 -6.1094 -5.7547 -5.7547 -5.4761 -5.4761 -5.4009 -5.4009 -5.1628 -5.1628 -5.0379 -5.0379 -4.9627 -4.9627 1.1670 1.1670 1.1792 1.1792 2.6114 2.6114 2.6538 2.6538 2.6846 2.6846 2.7423 2.7423 4.5650 4.5650 4.8617 4.8617 4.9536 4.9536 6.4554 6.4554 7.0088 7.0088 7.6610 7.6610 10.2280 10.2280 k = 0.2439 0.5000 0.2439 ( 6126 PWs) bands (ev): -21.5255 -21.5255 -21.5040 -21.5040 -21.4841 -21.4841 -9.4947 -9.4947 -6.4076 -6.4076 -6.3737 -6.3737 -6.1180 -6.1180 -5.7456 -5.7456 -5.4865 -5.4865 -5.4058 -5.4058 -5.1772 -5.1772 -5.0427 -5.0427 -4.9636 -4.9636 1.1674 1.1674 1.1800 1.1800 2.6089 2.6089 2.6551 2.6551 2.6840 2.6840 2.7449 2.7449 4.5759 4.5759 4.8961 4.8961 4.9922 4.9922 6.4020 6.4020 7.0117 7.0117 7.6730 7.6730 10.2895 10.2896 k = 0.2317 0.5000 0.2317 ( 6114 PWs) bands (ev): -21.5271 -21.5271 -21.5040 -21.5040 -21.4826 -21.4826 -9.4835 -9.4835 -6.4060 -6.4060 -6.3685 -6.3685 -6.1266 -6.1266 -5.7364 -5.7364 -5.4969 -5.4969 -5.4109 -5.4109 -5.1911 -5.1911 -5.0473 -5.0473 -4.9644 -4.9644 1.1677 1.1677 1.1806 1.1806 2.6058 2.6058 2.6564 2.6564 2.6829 2.6829 2.7470 2.7470 4.5873 4.5873 4.9309 4.9309 5.0306 5.0306 6.3484 6.3484 7.0218 7.0218 7.6863 7.6863 10.3350 10.3352 k = 0.2195 0.5000 0.2195 ( 6114 PWs) bands (ev): -21.5287 -21.5287 -21.5041 -21.5041 -21.4812 -21.4812 -9.4724 -9.4724 -6.4047 -6.4047 -6.3632 -6.3632 -6.1350 -6.1350 -5.7272 -5.7272 -5.5072 -5.5072 -5.4162 -5.4162 -5.2047 -5.2047 -5.0515 -5.0515 -4.9652 -4.9652 1.1679 1.1679 1.1812 1.1812 2.6020 2.6020 2.6576 2.6576 2.6812 2.6812 2.7486 2.7486 4.5989 4.5989 4.9660 4.9660 5.0687 5.0687 6.2951 6.2951 7.0388 7.0388 7.7008 7.7008 10.2872 10.2872 k = 0.2073 0.5000 0.2073 ( 6118 PWs) bands (ev): -21.5303 -21.5303 -21.5041 -21.5041 -21.4798 -21.4798 -9.4614 -9.4614 -6.4038 -6.4038 -6.3578 -6.3578 -6.1434 -6.1434 -5.7180 -5.7180 -5.5175 -5.5175 -5.4218 -5.4218 -5.2176 -5.2176 -5.0554 -5.0554 -4.9660 -4.9660 1.1680 1.1680 1.1816 1.1816 2.5975 2.5975 2.6586 2.6586 2.6792 2.6792 2.7501 2.7501 4.6106 4.6106 5.0012 5.0012 5.1062 5.1062 6.2423 6.2423 7.0622 7.0622 7.7165 7.7165 10.2248 10.2248 k = 0.1951 0.5000 0.1951 ( 6118 PWs) bands (ev): -21.5319 -21.5319 -21.5042 -21.5042 -21.4784 -21.4784 -9.4505 -9.4505 -6.4034 -6.4034 -6.3523 -6.3523 -6.1515 -6.1515 -5.7089 -5.7089 -5.5275 -5.5275 -5.4275 -5.4275 -5.2301 -5.2301 -5.0588 -5.0588 -4.9667 -4.9667 1.1680 1.1680 1.1819 1.1819 2.5923 2.5923 2.6590 2.6590 2.6772 2.6772 2.7514 2.7514 4.6225 4.6225 5.0365 5.0365 5.1428 5.1428 6.1904 6.1904 7.0916 7.0916 7.7333 7.7333 10.1636 10.1636 k = 0.1829 0.5000 0.1829 ( 6130 PWs) bands (ev): -21.5334 -21.5334 -21.5042 -21.5042 -21.4771 -21.4771 -9.4399 -9.4399 -6.4034 -6.4034 -6.3467 -6.3467 -6.1594 -6.1594 -5.7000 -5.7000 -5.5371 -5.5371 -5.4335 -5.4335 -5.2418 -5.2418 -5.0619 -5.0619 -4.9674 -4.9674 1.1680 1.1680 1.1822 1.1822 2.5863 2.5863 2.6586 2.6586 2.6756 2.6756 2.7527 2.7527 4.6343 4.6343 5.0716 5.0716 5.1785 5.1785 6.1397 6.1397 7.1264 7.1264 7.7513 7.7513 10.1042 10.1042 k = 0.1707 0.5000 0.1707 ( 6140 PWs) bands (ev): -21.5348 -21.5348 -21.5042 -21.5042 -21.4758 -21.4758 -9.4296 -9.4296 -6.4039 -6.4039 -6.3409 -6.3409 -6.1670 -6.1670 -5.6914 -5.6914 -5.5462 -5.5462 -5.4396 -5.4396 -5.2529 -5.2529 -5.0646 -5.0646 -4.9681 -4.9681 1.1678 1.1678 1.1823 1.1823 2.5796 2.5796 2.6572 2.6572 2.6747 2.6747 2.7541 2.7541 4.6459 4.6459 5.1065 5.1065 5.2129 5.2129 6.0903 6.0903 7.1658 7.1658 7.7705 7.7705 10.0472 10.0472 k = 0.1585 0.5000 0.1585 ( 6140 PWs) bands (ev): -21.5362 -21.5362 -21.5043 -21.5043 -21.4746 -21.4746 -9.4197 -9.4197 -6.4049 -6.4049 -6.3351 -6.3351 -6.1743 -6.1743 -5.6832 -5.6832 -5.5547 -5.5547 -5.4460 -5.4460 -5.2634 -5.2634 -5.0669 -5.0669 -4.9688 -4.9688 1.1675 1.1675 1.1824 1.1824 2.5722 2.5722 2.6548 2.6548 2.6747 2.6747 2.7554 2.7554 4.6571 4.6571 5.1409 5.1409 5.2459 5.2459 6.0424 6.0424 7.2090 7.2090 7.7908 7.7908 9.9929 9.9929 k = 0.1463 0.5000 0.1463 ( 6120 PWs) bands (ev): -21.5375 -21.5375 -21.5043 -21.5043 -21.4734 -21.4734 -9.4101 -9.4101 -6.4062 -6.4062 -6.3291 -6.3291 -6.1814 -6.1814 -5.6757 -5.6757 -5.5623 -5.5623 -5.4524 -5.4524 -5.2730 -5.2730 -5.0688 -5.0688 -4.9694 -4.9694 1.1672 1.1672 1.1825 1.1825 2.5642 2.5642 2.6520 2.6520 2.6752 2.6752 2.7568 2.7568 4.6680 4.6680 5.1748 5.1748 5.2774 5.2774 5.9962 5.9962 7.2551 7.2551 7.8123 7.8123 9.9414 9.9414 k = 0.1341 0.5000 0.1341 ( 6132 PWs) bands (ev): -21.5387 -21.5387 -21.5044 -21.5044 -21.4723 -21.4723 -9.4011 -9.4011 -6.4078 -6.4078 -6.3231 -6.3231 -6.1882 -6.1882 -5.6689 -5.6689 -5.5688 -5.5688 -5.4590 -5.4590 -5.2820 -5.2820 -5.0704 -5.0704 -4.9699 -4.9699 1.1667 1.1667 1.1825 1.1825 2.5558 2.5558 2.6489 2.6489 2.6760 2.6760 2.7583 2.7583 4.6783 4.6783 5.2080 5.2080 5.3070 5.3070 5.9518 5.9518 7.3030 7.3030 7.8351 7.8351 9.8930 9.8930 k = 0.1220 0.5000 0.1220 ( 6132 PWs) bands (ev): -21.5399 -21.5399 -21.5044 -21.5044 -21.4713 -21.4713 -9.3927 -9.3927 -6.4097 -6.4097 -6.3170 -6.3170 -6.1948 -6.1948 -5.6632 -5.6632 -5.5738 -5.5738 -5.4657 -5.4657 -5.2902 -5.2902 -5.0716 -5.0716 -4.9705 -4.9705 1.1662 1.1662 1.1825 1.1825 2.5472 2.5472 2.6460 2.6460 2.6770 2.6770 2.7597 2.7597 4.6880 4.6880 5.2405 5.2405 5.3346 5.3346 5.9094 5.9094 7.3516 7.3516 7.8591 7.8591 9.8479 9.8479 k = 0.1098 0.5000 0.1098 ( 6132 PWs) bands (ev): -21.5410 -21.5410 -21.5044 -21.5044 -21.4703 -21.4703 -9.3848 -9.3848 -6.4118 -6.4118 -6.3108 -6.3108 -6.2012 -6.2012 -5.6588 -5.6588 -5.5770 -5.5770 -5.4725 -5.4725 -5.2976 -5.2976 -5.0726 -5.0726 -4.9709 -4.9709 1.1657 1.1657 1.1825 1.1825 2.5386 2.5386 2.6432 2.6432 2.6779 2.6779 2.7610 2.7610 4.6970 4.6970 5.2720 5.2720 5.3602 5.3602 5.8689 5.8689 7.3995 7.3995 7.8844 7.8844 9.8063 9.8063 k = 0.0976 0.5000 0.0976 ( 6120 PWs) bands (ev): -21.5420 -21.5420 -21.5044 -21.5044 -21.4694 -21.4694 -9.3776 -9.3776 -6.4139 -6.4139 -6.3046 -6.3046 -6.2073 -6.2073 -5.6560 -5.6560 -5.5782 -5.5782 -5.4795 -5.4795 -5.3043 -5.3043 -5.0734 -5.0734 -4.9714 -4.9714 1.1651 1.1651 1.1824 1.1824 2.5301 2.5301 2.6407 2.6407 2.6789 2.6789 2.7623 2.7623 4.7053 4.7053 5.3026 5.3026 5.3835 5.3835 5.8305 5.8305 7.4454 7.4454 7.9108 7.9108 9.7685 9.7685 k = 0.0854 0.5000 0.0854 ( 6116 PWs) bands (ev): -21.5428 -21.5428 -21.5045 -21.5045 -21.4686 -21.4686 -9.3712 -9.3712 -6.4161 -6.4161 -6.2984 -6.2984 -6.2134 -6.2134 -5.6548 -5.6548 -5.5773 -5.5773 -5.4865 -5.4865 -5.3102 -5.3102 -5.0739 -5.0739 -4.9718 -4.9718 1.1645 1.1645 1.1824 1.1824 2.5222 2.5222 2.6384 2.6384 2.6798 2.6798 2.7635 2.7635 4.7127 4.7127 5.3322 5.3322 5.4044 5.4044 5.7942 5.7942 7.4882 7.4882 7.9382 7.9382 9.7346 9.7346 k = 0.0732 0.5000 0.0732 ( 6116 PWs) bands (ev): -21.5436 -21.5436 -21.5045 -21.5045 -21.4679 -21.4679 -9.3655 -9.3655 -6.4181 -6.4181 -6.2922 -6.2922 -6.2193 -6.2193 -5.6548 -5.6548 -5.5745 -5.5745 -5.4935 -5.4935 -5.3154 -5.3154 -5.0742 -5.0742 -4.9721 -4.9721 1.1639 1.1639 1.1823 1.1823 2.5148 2.5148 2.6365 2.6365 2.6805 2.6805 2.7646 2.7646 4.7192 4.7192 5.3605 5.3605 5.4227 5.4227 5.7601 5.7601 7.5266 7.5266 7.9659 7.9659 9.7047 9.7047 k = 0.0610 0.5000 0.0610 ( 6120 PWs) bands (ev): -21.5442 -21.5442 -21.5045 -21.5045 -21.4674 -21.4674 -9.3606 -9.3606 -6.4200 -6.4200 -6.2860 -6.2860 -6.2251 -6.2251 -5.6557 -5.6557 -5.5702 -5.5702 -5.5007 -5.5007 -5.3198 -5.3198 -5.0745 -5.0745 -4.9724 -4.9724 1.1634 1.1634 1.1823 1.1823 2.5083 2.5083 2.6349 2.6349 2.6812 2.6812 2.7655 2.7655 4.7247 4.7247 5.3874 5.3874 5.4385 5.4385 5.7283 5.7283 7.5597 7.5597 7.9931 7.9931 9.6791 9.6791 k = 0.0488 0.5000 0.0488 ( 6114 PWs) bands (ev): -21.5448 -21.5448 -21.5045 -21.5045 -21.4669 -21.4669 -9.3565 -9.3565 -6.4217 -6.4217 -6.2799 -6.2799 -6.2309 -6.2309 -5.6570 -5.6570 -5.5648 -5.5648 -5.5078 -5.5078 -5.3233 -5.3233 -5.0746 -5.0746 -4.9726 -4.9726 1.1629 1.1629 1.1823 1.1823 2.5027 2.5027 2.6336 2.6336 2.6818 2.6818 2.7663 2.7663 4.7293 4.7293 5.4127 5.4127 5.4515 5.4515 5.6991 5.6991 7.5871 7.5871 8.0184 8.0184 9.6580 9.6580 k = 0.0366 0.5000 0.0366 ( 6114 PWs) bands (ev): -21.5452 -21.5452 -21.5045 -21.5045 -21.4665 -21.4665 -9.3533 -9.3533 -6.4231 -6.4231 -6.2739 -6.2739 -6.2366 -6.2366 -5.6584 -5.6584 -5.5588 -5.5588 -5.5150 -5.5150 -5.3261 -5.3261 -5.0747 -5.0747 -4.9728 -4.9728 1.1626 1.1626 1.1822 1.1822 2.4983 2.4983 2.6326 2.6326 2.6822 2.6822 2.7670 2.7670 4.7329 4.7329 5.4355 5.4355 5.4618 5.4618 5.6732 5.6732 7.6084 7.6084 8.0404 8.0404 9.6413 9.6413 k = 0.0244 0.5000 0.0244 ( 6116 PWs) bands (ev): -21.5455 -21.5455 -21.5045 -21.5045 -21.4662 -21.4662 -9.3510 -9.3510 -6.4241 -6.4241 -6.2680 -6.2680 -6.2422 -6.2422 -5.6595 -5.6595 -5.5524 -5.5524 -5.5220 -5.5220 -5.3281 -5.3281 -5.0747 -5.0747 -4.9729 -4.9729 1.1623 1.1623 1.1822 1.1822 2.4950 2.4950 2.6319 2.6319 2.6826 2.6826 2.7674 2.7674 4.7355 4.7355 5.4547 5.4547 5.4694 5.4694 5.6516 5.6516 7.6236 7.6236 8.0575 8.0575 9.6294 9.6294 k = 0.0122 0.5000 0.0122 ( 6126 PWs) bands (ev): -21.5457 -21.5457 -21.5045 -21.5045 -21.4660 -21.4660 -9.3497 -9.3497 -6.4247 -6.4247 -6.2627 -6.2627 -6.2474 -6.2474 -5.6602 -5.6602 -5.5461 -5.5461 -5.5286 -5.5286 -5.3293 -5.3293 -5.0747 -5.0747 -4.9730 -4.9730 1.1621 1.1621 1.1822 1.1822 2.4931 2.4931 2.6314 2.6314 2.6828 2.6828 2.7677 2.7677 4.7371 4.7371 5.4675 5.4675 5.4748 5.4748 5.6366 5.6366 7.6327 7.6327 8.0684 8.0684 9.6222 9.6222 k = 0.0000 0.5000-0.0000 ( 6126 PWs) bands (ev): -21.5458 -21.5458 -21.5045 -21.5045 -21.4660 -21.4660 -9.3492 -9.3492 -6.4249 -6.4249 -6.2597 -6.2597 -6.2504 -6.2504 -5.6605 -5.6605 -5.5424 -5.5424 -5.5324 -5.5324 -5.3297 -5.3297 -5.0747 -5.0747 -4.9730 -4.9730 1.1620 1.1620 1.1822 1.1822 2.4924 2.4924 2.6313 2.6313 2.6828 2.6828 2.7678 2.7678 4.7376 4.7376 5.4714 5.4714 5.4775 5.4775 5.6311 5.6311 7.6357 7.6357 8.0721 8.0721 9.6197 9.6197 k = 0.5000 0.5000-0.0000 ( 6152 PWs) bands (ev): -21.5057 -21.5057 -21.5040 -21.5040 -21.5040 -21.5040 -9.4962 -9.4962 -6.4253 -6.4253 -6.3232 -6.3232 -6.1490 -6.1490 -5.6775 -5.6775 -5.5622 -5.5622 -5.3696 -5.3696 -5.2907 -5.2907 -4.9789 -4.9789 -4.9509 -4.9509 1.1802 1.1802 1.1832 1.1832 2.6570 2.6570 2.6657 2.6657 2.7112 2.7112 2.8144 2.8144 4.5281 4.5281 4.5430 4.5430 5.3764 5.3764 6.4066 6.4066 6.7075 6.7075 7.5760 7.5760 10.0748 10.0748 k = 0.5000 0.5000 0.0172 ( 6136 PWs) bands (ev): -21.5057 -21.5057 -21.5040 -21.5040 -21.5040 -21.5040 -9.4967 -9.4967 -6.4253 -6.4253 -6.3237 -6.3237 -6.1483 -6.1483 -5.6791 -5.6791 -5.5605 -5.5605 -5.3699 -5.3699 -5.2895 -5.2895 -4.9789 -4.9789 -4.9509 -4.9509 1.1801 1.1801 1.1831 1.1831 2.6568 2.6568 2.6656 2.6656 2.7110 2.7110 2.8138 2.8138 4.5280 4.5280 4.5428 4.5428 5.3734 5.3734 6.4084 6.4084 6.7095 6.7095 7.5761 7.5761 10.0722 10.0722 k = 0.5000 0.5000 0.0345 ( 6124 PWs) bands (ev): -21.5057 -21.5057 -21.5040 -21.5040 -21.5040 -21.5040 -9.4980 -9.4980 -6.4255 -6.4255 -6.3254 -6.3254 -6.1463 -6.1463 -5.6836 -5.6836 -5.5558 -5.5558 -5.3705 -5.3705 -5.2860 -5.2860 -4.9788 -4.9788 -4.9508 -4.9508 1.1799 1.1799 1.1829 1.1829 2.6564 2.6564 2.6656 2.6656 2.7104 2.7104 2.8120 2.8120 4.5274 4.5274 4.5422 4.5422 5.3644 5.3644 6.4137 6.4137 6.7155 6.7155 7.5764 7.5764 10.0645 10.0645 k = 0.5000 0.5000 0.0517 ( 6140 PWs) bands (ev): -21.5057 -21.5057 -21.5040 -21.5040 -21.5039 -21.5039 -9.5002 -9.5002 -6.4257 -6.4257 -6.3281 -6.3281 -6.1430 -6.1430 -5.6904 -5.6904 -5.5486 -5.5486 -5.3713 -5.3713 -5.2803 -5.2803 -4.9785 -4.9785 -4.9508 -4.9508 1.1796 1.1796 1.1825 1.1825 2.6557 2.6557 2.6655 2.6655 2.7094 2.7094 2.8089 2.8089 4.5265 4.5265 4.5412 4.5412 5.3496 5.3496 6.4226 6.4226 6.7256 6.7256 7.5768 7.5768 10.0520 10.0520 k = 0.5000 0.5000 0.0690 ( 6132 PWs) bands (ev): -21.5056 -21.5056 -21.5039 -21.5039 -21.5039 -21.5039 -9.5033 -9.5033 -6.4261 -6.4261 -6.3317 -6.3317 -6.1387 -6.1387 -5.6987 -5.6987 -5.5398 -5.5398 -5.3723 -5.3723 -5.2726 -5.2726 -4.9782 -4.9782 -4.9506 -4.9506 1.1792 1.1792 1.1820 1.1820 2.6548 2.6548 2.6653 2.6653 2.7081 2.7081 2.8046 2.8046 4.5253 4.5253 4.5398 4.5398 5.3293 5.3293 6.4350 6.4350 6.7396 6.7396 7.5774 7.5774 10.0353 10.0353 k = 0.5000 0.5000 0.0862 ( 6124 PWs) bands (ev): -21.5056 -21.5056 -21.5039 -21.5039 -21.5039 -21.5039 -9.5072 -9.5072 -6.4265 -6.4265 -6.3361 -6.3361 -6.1334 -6.1334 -5.7081 -5.7081 -5.5297 -5.5297 -5.3731 -5.3731 -5.2632 -5.2632 -4.9778 -4.9778 -4.9505 -4.9505 1.1786 1.1786 1.1814 1.1814 2.6535 2.6535 2.6651 2.6651 2.7064 2.7064 2.7993 2.7993 4.5237 4.5237 4.5381 4.5381 5.3037 5.3037 6.4508 6.4508 6.7574 6.7574 7.5781 7.5781 10.0149 10.0149 k = 0.5000 0.5000 0.1034 ( 6132 PWs) bands (ev): -21.5055 -21.5055 -21.5039 -21.5039 -21.5039 -21.5039 -9.5118 -9.5118 -6.4271 -6.4271 -6.3411 -6.3411 -6.1273 -6.1273 -5.7180 -5.7180 -5.5190 -5.5190 -5.3738 -5.3738 -5.2522 -5.2522 -4.9773 -4.9773 -4.9503 -4.9503 1.1779 1.1779 1.1806 1.1806 2.6520 2.6520 2.6649 2.6649 2.7045 2.7045 2.7928 2.7928 4.5218 4.5218 4.5360 4.5360 5.2733 5.2733 6.4699 6.4699 6.7792 6.7792 7.5789 7.5789 9.9917 9.9917 k = 0.5000 0.5000 0.1207 ( 6108 PWs) bands (ev): -21.5054 -21.5054 -21.5039 -21.5039 -21.5039 -21.5039 -9.5171 -9.5171 -6.4277 -6.4277 -6.3467 -6.3467 -6.1205 -6.1205 -5.7282 -5.7282 -5.5078 -5.5078 -5.3743 -5.3743 -5.2399 -5.2399 -4.9767 -4.9767 -4.9501 -4.9501 1.1771 1.1771 1.1797 1.1797 2.6502 2.6502 2.6646 2.6646 2.7023 2.7023 2.7855 2.7855 4.5196 4.5196 4.5335 4.5335 5.2386 5.2386 6.4923 6.4923 6.8046 6.8046 7.5799 7.5799 9.9661 9.9661 k = 0.5000 0.5000 0.1379 ( 6092 PWs) bands (ev): -21.5053 -21.5053 -21.5039 -21.5039 -21.5039 -21.5039 -9.5230 -9.5230 -6.4284 -6.4284 -6.3526 -6.3526 -6.1133 -6.1133 -5.7385 -5.7385 -5.4965 -5.4965 -5.3745 -5.3745 -5.2264 -5.2264 -4.9761 -4.9761 -4.9499 -4.9499 1.1762 1.1762 1.1787 1.1787 2.6481 2.6481 2.6644 2.6644 2.6999 2.6999 2.7773 2.7773 4.5171 4.5171 4.5307 4.5307 5.2000 5.2000 6.5177 6.5177 6.8337 6.8337 7.5811 7.5811 9.9389 9.9389 k = 0.5000 0.5000 0.1552 ( 6096 PWs) bands (ev): -21.5052 -21.5052 -21.5039 -21.5039 -21.5038 -21.5038 -9.5295 -9.5295 -6.4292 -6.4292 -6.3588 -6.3588 -6.1058 -6.1058 -5.7487 -5.7487 -5.4851 -5.4851 -5.3744 -5.3744 -5.2118 -5.2118 -4.9754 -4.9754 -4.9496 -4.9496 1.1753 1.1753 1.1776 1.1776 2.6457 2.6457 2.6641 2.6641 2.6974 2.6974 2.7683 2.7683 4.5144 4.5144 4.5277 4.5277 5.1582 5.1582 6.5461 6.5461 6.8663 6.8663 7.5823 7.5823 9.9105 9.9105 k = 0.5000 0.5000 0.1724 ( 6104 PWs) bands (ev): -21.5051 -21.5051 -21.5038 -21.5038 -21.5038 -21.5038 -9.5364 -9.5364 -6.4301 -6.4301 -6.3652 -6.3652 -6.0980 -6.0980 -5.7587 -5.7587 -5.4739 -5.4739 -5.3740 -5.3740 -5.1962 -5.1962 -4.9746 -4.9746 -4.9493 -4.9493 1.1742 1.1742 1.1765 1.1765 2.6431 2.6431 2.6638 2.6638 2.6948 2.6948 2.7587 2.7587 4.5114 4.5114 4.5244 4.5244 5.1137 5.1137 6.5772 6.5772 6.9022 6.9022 7.5838 7.5838 9.8815 9.8815 k = 0.5000 0.5000 0.1897 ( 6088 PWs) bands (ev): -21.5050 -21.5050 -21.5038 -21.5038 -21.5038 -21.5038 -9.5437 -9.5437 -6.4310 -6.4310 -6.3717 -6.3717 -6.0901 -6.0901 -5.7684 -5.7684 -5.4628 -5.4628 -5.3733 -5.3733 -5.1799 -5.1799 -4.9738 -4.9738 -4.9490 -4.9490 1.1731 1.1731 1.1752 1.1752 2.6402 2.6402 2.6635 2.6635 2.6922 2.6922 2.7486 2.7486 4.5082 4.5082 4.5208 4.5208 5.0671 5.0671 6.6108 6.6108 6.9413 6.9413 7.5854 7.5854 9.8521 9.8521 k = 0.5000 0.5000 0.2069 ( 6100 PWs) bands (ev): -21.5049 -21.5049 -21.5038 -21.5038 -21.5038 -21.5038 -9.5512 -9.5512 -6.4320 -6.4320 -6.3782 -6.3782 -6.0822 -6.0822 -5.7778 -5.7778 -5.4520 -5.4520 -5.3725 -5.3725 -5.1631 -5.1631 -4.9729 -4.9729 -4.9487 -4.9487 1.1719 1.1719 1.1739 1.1739 2.6370 2.6370 2.6633 2.6633 2.6896 2.6896 2.7381 2.7381 4.5049 4.5049 4.5171 4.5171 5.0190 5.0190 6.6467 6.6467 6.9833 6.9833 7.5872 7.5872 9.8229 9.8229 k = 0.5000 0.5000 0.2241 ( 6104 PWs) bands (ev): -21.5048 -21.5048 -21.5038 -21.5038 -21.5038 -21.5038 -9.5589 -9.5589 -6.4331 -6.4331 -6.3847 -6.3847 -6.0745 -6.0745 -5.7868 -5.7868 -5.4416 -5.4416 -5.3714 -5.3714 -5.1457 -5.1457 -4.9719 -4.9719 -4.9484 -4.9484 1.1707 1.1707 1.1725 1.1725 2.6337 2.6337 2.6630 2.6630 2.6870 2.6870 2.7273 2.7273 4.5014 4.5014 4.5132 4.5132 4.9701 4.9701 6.6845 6.6845 7.0280 7.0280 7.5894 7.5894 9.7940 9.7940 k = 0.5000 0.5000 0.2414 ( 6104 PWs) bands (ev): -21.5047 -21.5047 -21.5037 -21.5037 -21.5037 -21.5037 -9.5668 -9.5668 -6.4342 -6.4342 -6.3911 -6.3911 -6.0668 -6.0668 -5.7953 -5.7953 -5.4316 -5.4316 -5.3701 -5.3701 -5.1281 -5.1281 -4.9710 -4.9710 -4.9480 -4.9480 1.1695 1.1695 1.1712 1.1712 2.6302 2.6302 2.6627 2.6627 2.6845 2.6845 2.7165 2.7165 4.4979 4.4979 4.5092 4.5092 4.9209 4.9209 6.7239 6.7239 7.0751 7.0751 7.5918 7.5918 9.7658 9.7658 k = 0.5000 0.5000 0.2586 ( 6108 PWs) bands (ev): -21.5045 -21.5045 -21.5037 -21.5037 -21.5037 -21.5037 -9.5746 -9.5746 -6.4353 -6.4353 -6.3973 -6.3973 -6.0595 -6.0595 -5.8034 -5.8034 -5.4220 -5.4220 -5.3687 -5.3687 -5.1105 -5.1105 -4.9700 -4.9700 -4.9477 -4.9477 1.1683 1.1683 1.1698 1.1698 2.6266 2.6266 2.6624 2.6624 2.6820 2.6820 2.7057 2.7057 4.4943 4.4943 4.5052 4.5052 4.8719 4.8719 6.7645 6.7645 7.1243 7.1243 7.5948 7.5948 9.7386 9.7386 k = 0.5000 0.5000 0.2759 ( 6092 PWs) bands (ev): -21.5044 -21.5044 -21.5037 -21.5037 -21.5037 -21.5037 -9.5823 -9.5823 -6.4364 -6.4364 -6.4033 -6.4033 -6.0524 -6.0524 -5.8109 -5.8109 -5.4130 -5.4130 -5.3672 -5.3672 -5.0929 -5.0929 -4.9690 -4.9690 -4.9473 -4.9473 1.1671 1.1671 1.1684 1.1684 2.6230 2.6230 2.6619 2.6619 2.6797 2.6797 2.6952 2.6952 4.4906 4.4906 4.5012 4.5012 4.8238 4.8238 6.8058 6.8058 7.1752 7.1752 7.5983 7.5983 9.7124 9.7124 k = 0.5000 0.5000 0.2931 ( 6076 PWs) bands (ev): -21.5043 -21.5043 -21.5036 -21.5036 -21.5036 -21.5036 -9.5898 -9.5898 -6.4375 -6.4375 -6.4091 -6.4091 -6.0457 -6.0457 -5.8180 -5.8180 -5.4044 -5.4044 -5.3657 -5.3657 -5.0757 -5.0757 -4.9680 -4.9680 -4.9469 -4.9469 1.1659 1.1659 1.1670 1.1670 2.6193 2.6193 2.6613 2.6613 2.6775 2.6775 2.6852 2.6852 4.4871 4.4871 4.4973 4.4973 4.7771 4.7771 6.8473 6.8473 7.2274 7.2274 7.6024 7.6024 9.6874 9.6874 k = 0.5000 0.5000 0.3103 ( 6068 PWs) bands (ev): -21.5042 -21.5042 -21.5036 -21.5036 -21.5036 -21.5036 -9.5970 -9.5970 -6.4386 -6.4386 -6.4145 -6.4145 -6.0395 -6.0395 -5.8245 -5.8245 -5.3965 -5.3965 -5.3641 -5.3641 -5.0590 -5.0590 -4.9671 -4.9671 -4.9465 -4.9465 1.1647 1.1647 1.1657 1.1657 2.6157 2.6157 2.6601 2.6601 2.6755 2.6755 2.6761 2.6761 4.4836 4.4836 4.4934 4.4934 4.7322 4.7322 6.8885 6.8885 7.2804 7.2804 7.6073 7.6073 9.6639 9.6639 k = 0.5000 0.5000 0.3276 ( 6072 PWs) bands (ev): -21.5041 -21.5041 -21.5036 -21.5036 -21.5036 -21.5036 -9.6040 -9.6040 -6.4397 -6.4397 -6.4196 -6.4196 -6.0336 -6.0336 -5.8304 -5.8304 -5.3892 -5.3892 -5.3625 -5.3625 -5.0430 -5.0430 -4.9661 -4.9661 -4.9460 -4.9460 1.1636 1.1636 1.1644 1.1644 2.6122 2.6122 2.6571 2.6571 2.6694 2.6694 2.6736 2.6736 4.4802 4.4802 4.4897 4.4897 4.6896 4.6896 6.9287 6.9287 7.3335 7.3335 7.6131 7.6131 9.6419 9.6419 k = 0.5000 0.5000 0.3448 ( 6080 PWs) bands (ev): -21.5040 -21.5040 -21.5036 -21.5036 -21.5036 -21.5036 -9.6104 -9.6104 -6.4407 -6.4407 -6.4244 -6.4244 -6.0283 -6.0283 -5.8358 -5.8358 -5.3825 -5.3825 -5.3610 -5.3610 -5.0279 -5.0279 -4.9652 -4.9652 -4.9455 -4.9455 1.1625 1.1625 1.1632 1.1632 2.6088 2.6088 2.6511 2.6511 2.6662 2.6662 2.6718 2.6718 4.4770 4.4770 4.4861 4.4861 4.6498 4.6498 6.9673 6.9673 7.3862 7.3862 7.6198 7.6198 9.6216 9.6216 k = 0.5000 0.5000 0.3621 ( 6084 PWs) bands (ev): -21.5039 -21.5039 -21.5035 -21.5035 -21.5035 -21.5035 -9.6164 -9.6164 -6.4416 -6.4416 -6.4287 -6.4287 -6.0234 -6.0234 -5.8406 -5.8406 -5.3765 -5.3765 -5.3596 -5.3596 -5.0139 -5.0139 -4.9644 -4.9644 -4.9450 -4.9450 1.1615 1.1615 1.1621 1.1621 2.6057 2.6057 2.6439 2.6439 2.6649 2.6649 2.6702 2.6702 4.4740 4.4740 4.4829 4.4829 4.6131 4.6131 7.0036 7.0036 7.4377 7.4377 7.6274 7.6274 9.6029 9.6029 k = 0.5000 0.5000 0.3793 ( 6076 PWs) bands (ev): -21.5038 -21.5038 -21.5035 -21.5035 -21.5035 -21.5035 -9.6219 -9.6219 -6.4425 -6.4425 -6.4326 -6.4326 -6.0191 -6.0191 -5.8449 -5.8449 -5.3711 -5.3711 -5.3582 -5.3582 -5.0013 -5.0013 -4.9636 -4.9636 -4.9444 -4.9444 1.1606 1.1606 1.1610 1.1610 2.6028 2.6028 2.6368 2.6368 2.6644 2.6644 2.6687 2.6687 4.4713 4.4713 4.4798 4.4798 4.5799 4.5799 7.0370 7.0370 7.4870 7.4870 7.6359 7.6359 9.5858 9.5858 k = 0.5000 0.5000 0.3966 ( 6072 PWs) bands (ev): -21.5037 -21.5037 -21.5035 -21.5035 -21.5035 -21.5035 -9.6267 -9.6267 -6.4433 -6.4433 -6.4360 -6.4360 -6.0153 -6.0153 -5.8486 -5.8486 -5.3664 -5.3664 -5.3570 -5.3570 -4.9901 -4.9901 -4.9629 -4.9629 -4.9437 -4.9437 1.1598 1.1598 1.1601 1.1601 2.6002 2.6002 2.6302 2.6302 2.6642 2.6642 2.6675 2.6675 4.4688 4.4688 4.4772 4.4772 4.5505 4.5505 7.0668 7.0668 7.5332 7.5332 7.6449 7.6449 9.5704 9.5704 k = 0.5000 0.5000 0.4138 ( 6072 PWs) bands (ev): -21.5036 -21.5036 -21.5035 -21.5035 -21.5035 -21.5035 -9.6309 -9.6309 -6.4440 -6.4440 -6.4389 -6.4389 -6.0121 -6.0121 -5.8517 -5.8517 -5.3625 -5.3625 -5.3559 -5.3559 -4.9807 -4.9807 -4.9623 -4.9623 -4.9429 -4.9429 1.1591 1.1591 1.1593 1.1593 2.5979 2.5979 2.6245 2.6245 2.6640 2.6640 2.6664 2.6664 4.4665 4.4665 4.4748 4.4748 4.5253 4.5253 7.0926 7.0926 7.5752 7.5752 7.6542 7.6542 9.5565 9.5565 k = 0.5000 0.5000 0.4310 ( 6072 PWs) bands (ev): -21.5036 -21.5036 -21.5035 -21.5035 -21.5035 -21.5035 -9.6344 -9.6344 -6.4446 -6.4446 -6.4413 -6.4413 -6.0095 -6.0095 -5.8543 -5.8543 -5.3592 -5.3592 -5.3550 -5.3550 -4.9731 -4.9731 -4.9617 -4.9617 -4.9419 -4.9419 1.1585 1.1585 1.1587 1.1587 2.5961 2.5961 2.6197 2.6197 2.6639 2.6639 2.6655 2.6655 4.4645 4.4645 4.4729 4.4729 4.5044 4.5044 7.1141 7.1141 7.6118 7.6118 7.6631 7.6631 9.5440 9.5440 k = 0.5000 0.5000 0.4483 ( 6072 PWs) bands (ev): -21.5035 -21.5035 -21.5035 -21.5035 -21.5035 -21.5035 -9.6371 -9.6371 -6.4451 -6.4451 -6.4432 -6.4432 -6.0074 -6.0074 -5.8562 -5.8562 -5.3566 -5.3566 -5.3543 -5.3543 -4.9674 -4.9674 -4.9613 -4.9613 -4.9407 -4.9407 1.1581 1.1581 1.1581 1.1581 2.5946 2.5946 2.6159 2.6159 2.6639 2.6639 2.6648 2.6648 4.4627 4.4627 4.4713 4.4713 4.4882 4.4882 7.1309 7.1309 7.6419 7.6419 7.6711 7.6711 9.5326 9.5326 k = 0.5000 0.5000 0.4655 ( 6072 PWs) bands (ev): -21.5035 -21.5035 -21.5035 -21.5035 -21.5035 -21.5035 -9.6391 -9.6391 -6.4454 -6.4454 -6.4446 -6.4446 -6.0059 -6.0059 -5.8577 -5.8577 -5.3548 -5.3548 -5.3538 -5.3538 -4.9636 -4.9636 -4.9610 -4.9610 -4.9396 -4.9396 1.1577 1.1577 1.1578 1.1578 2.5935 2.5935 2.6132 2.6132 2.6639 2.6639 2.6643 2.6643 4.4609 4.4609 4.4702 4.4702 4.4771 4.4771 7.1429 7.1429 7.6643 7.6643 7.6774 7.6774 9.5227 9.5227 k = 0.5000 0.5000 0.4828 ( 6064 PWs) bands (ev): -21.5035 -21.5035 -21.5035 -21.5035 -21.5035 -21.5035 -9.6403 -9.6403 -6.4456 -6.4456 -6.4454 -6.4454 -6.0051 -6.0051 -5.8585 -5.8585 -5.3537 -5.3537 -5.3535 -5.3535 -4.9615 -4.9615 -4.9608 -4.9608 -4.9388 -4.9388 1.1575 1.1575 1.1575 1.1575 2.5928 2.5928 2.6115 2.6115 2.6639 2.6639 2.6640 2.6640 4.4591 4.4591 4.4695 4.4695 4.4710 4.4710 7.1502 7.1502 7.6782 7.6782 7.6815 7.6815 9.5157 9.5164 k = 0.5000 0.5000 0.5000 ( 6008 PWs) bands (ev): -21.5035 -21.5035 -21.5035 -21.5035 -21.5035 -21.5035 -9.6406 -9.6406 -6.4457 -6.4457 -6.4457 -6.4457 -6.0047 -6.0047 -5.8588 -5.8588 -5.3534 -5.3534 -5.3534 -5.3534 -4.9608 -4.9608 -4.9608 -4.9608 -4.9384 -4.9384 1.1575 1.1575 1.1575 1.1575 2.5926 2.5926 2.6109 2.6109 2.6639 2.6639 2.6639 2.6639 4.4582 4.4582 4.4693 4.4693 4.4693 4.4693 7.1526 7.1526 7.6829 7.6829 7.6829 7.6829 9.5131 9.5131 Writing output data file Rb3AuO.save init_run : 1.18s CPU 1.38s WALL ( 1 calls) electrons : 173.76s CPU 175.95s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.04s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 173.75s CPU 175.95s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.10s CPU 0.21s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.07s WALL ( 225 calls) cegterg : 160.63s CPU 162.32s WALL ( 440 calls) Called by sum_band: Called by *egterg: h_psi : 88.99s CPU 90.14s WALL ( 7912 calls) s_psi : 5.13s CPU 5.21s WALL ( 7912 calls) g_psi : 0.30s CPU 0.26s WALL ( 7247 calls) cdiaghg : 57.15s CPU 57.90s WALL ( 7472 calls) cegterg:over : 6.76s CPU 6.77s WALL ( 7247 calls) cegterg:upda : 7.30s CPU 7.17s WALL ( 7247 calls) cegterg:last : 2.44s CPU 2.50s WALL ( 890 calls) cdiaghg:chol : 3.19s CPU 3.30s WALL ( 7472 calls) cdiaghg:inve : 2.16s CPU 2.24s WALL ( 7472 calls) cdiaghg:para : 3.48s CPU 3.48s WALL ( 14944 calls) Called by h_psi: h_psi:vloc : 77.19s CPU 78.20s WALL ( 7912 calls) h_psi:vnl : 11.48s CPU 11.65s WALL ( 7912 calls) add_vuspsi : 5.86s CPU 5.93s WALL ( 7912 calls) General routines calbec : 5.58s CPU 5.70s WALL ( 7912 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 71.46s CPU 72.55s WALL ( 624080 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.14s CPU 0.21s WALL ( 450 calls) Parallel routines fft_scatter : 26.44s CPU 27.16s WALL ( 624103 calls) PWSCF : 3m 9.19s CPU 3m18.30s WALL This run was terminated on: 13:39:38 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=