Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 3:56 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: ./Rb3BrO.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 76 47 13 3018 1447 225 Max 78 48 14 3021 1465 230 Sum 2749 1693 489 108671 52515 8217 bravais-lattice index = 14 lattice parameter (alat) = 10.3274 a.u. unit-cell volume = 1101.4556 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.327353 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Br 7.00 79.90400 Br( 1.00) Rb 9.00 85.46780 Rb( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 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: 108671 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 52515 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 388, 48) NL pseudopotentials 0.38 Mb ( 194, 130) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 3021) G-vector shells 0.00 Mb ( 600) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.14 Mb ( 388, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.19 Mb ( 130, 2, 48) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./Rb3BrO.save/charge-density.dat Starting wfc are 64 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 6.8 secs Computing kpt #: 7 total cpu time spent up to now is 7.4 secs Computing kpt #: 8 total cpu time spent up to now is 8.0 secs Computing kpt #: 9 total cpu time spent up to now is 8.5 secs Computing kpt #: 10 total cpu time spent up to now is 9.1 secs Computing kpt #: 11 total cpu time spent up to now is 9.6 secs Computing kpt #: 12 total cpu time spent up to now is 10.2 secs Computing kpt #: 13 total cpu time spent up to now is 10.8 secs Computing kpt #: 14 total cpu time spent up to now is 11.3 secs Computing kpt #: 15 total cpu time spent up to now is 11.9 secs Computing kpt #: 16 total cpu time spent up to now is 12.5 secs Computing kpt #: 17 total cpu time spent up to now is 13.0 secs Computing kpt #: 18 total cpu time spent up to now is 13.6 secs Computing kpt #: 19 total cpu time spent up to now is 14.2 secs Computing kpt #: 20 total cpu time spent up to now is 14.7 secs Computing kpt #: 21 total cpu time spent up to now is 15.3 secs Computing kpt #: 22 total cpu time spent up to now is 15.9 secs Computing kpt #: 23 total cpu time spent up to now is 16.5 secs Computing kpt #: 24 total cpu time spent up to now is 17.1 secs Computing kpt #: 25 total cpu time spent up to now is 17.6 secs Computing kpt #: 26 total cpu time spent up to now is 18.2 secs Computing kpt #: 27 total cpu time spent up to now is 18.8 secs Computing kpt #: 28 total cpu time spent up to now is 19.4 secs Computing kpt #: 29 total cpu time spent up to now is 20.0 secs Computing kpt #: 30 total cpu time spent up to now is 20.6 secs Computing kpt #: 31 total cpu time spent up to now is 21.2 secs Computing kpt #: 32 total cpu time spent up to now is 21.8 secs Computing kpt #: 33 total cpu time spent up to now is 22.4 secs Computing kpt #: 34 total cpu time spent up to now is 23.0 secs Computing kpt #: 35 total cpu time spent up to now is 23.6 secs Computing kpt #: 36 total cpu time spent up to now is 24.2 secs Computing kpt #: 37 total cpu time spent up to now is 24.8 secs Computing kpt #: 38 total cpu time spent up to now is 25.5 secs Computing kpt #: 39 total cpu time spent up to now is 26.1 secs Computing kpt #: 40 total cpu time spent up to now is 26.8 secs Computing kpt #: 41 total cpu time spent up to now is 27.5 secs Computing kpt #: 42 total cpu time spent up to now is 28.2 secs Computing kpt #: 43 total cpu time spent up to now is 28.9 secs Computing kpt #: 44 total cpu time spent up to now is 29.6 secs Computing kpt #: 45 total cpu time spent up to now is 30.3 secs Computing kpt #: 46 total cpu time spent up to now is 31.0 secs Computing kpt #: 47 total cpu time spent up to now is 31.6 secs Computing kpt #: 48 total cpu time spent up to now is 32.1 secs Computing kpt #: 49 total cpu time spent up to now is 32.6 secs Computing kpt #: 50 total cpu time spent up to now is 33.1 secs Computing kpt #: 51 total cpu time spent up to now is 33.7 secs Computing kpt #: 52 total cpu time spent up to now is 34.2 secs Computing kpt #: 53 total cpu time spent up to now is 34.7 secs Computing kpt #: 54 total cpu time spent up to now is 35.2 secs Computing kpt #: 55 total cpu time spent up to now is 35.7 secs Computing kpt #: 56 total cpu time spent up to now is 36.2 secs Computing kpt #: 57 total cpu time spent up to now is 36.7 secs Computing kpt #: 58 total cpu time spent up to now is 37.2 secs Computing kpt #: 59 total cpu time spent up to now is 37.7 secs Computing kpt #: 60 total cpu time spent up to now is 38.2 secs Computing kpt #: 61 total cpu time spent up to now is 38.6 secs Computing kpt #: 62 total cpu time spent up to now is 39.1 secs Computing kpt #: 63 total cpu time spent up to now is 39.6 secs Computing kpt #: 64 total cpu time spent up to now is 40.1 secs Computing kpt #: 65 total cpu time spent up to now is 40.6 secs Computing kpt #: 66 total cpu time spent up to now is 41.1 secs Computing kpt #: 67 total cpu time spent up to now is 41.7 secs Computing kpt #: 68 total cpu time spent up to now is 42.3 secs Computing kpt #: 69 total cpu time spent up to now is 42.9 secs Computing kpt #: 70 total cpu time spent up to now is 43.5 secs Computing kpt #: 71 total cpu time spent up to now is 44.0 secs Computing kpt #: 72 total cpu time spent up to now is 44.6 secs Computing kpt #: 73 total cpu time spent up to now is 45.3 secs Computing kpt #: 74 total cpu time spent up to now is 46.1 secs Computing kpt #: 75 total cpu time spent up to now is 46.8 secs Computing kpt #: 76 total cpu time spent up to now is 47.4 secs Computing kpt #: 77 total cpu time spent up to now is 48.0 secs Computing kpt #: 78 total cpu time spent up to now is 48.6 secs Computing kpt #: 79 total cpu time spent up to now is 49.2 secs Computing kpt #: 80 total cpu time spent up to now is 49.8 secs Computing kpt #: 81 total cpu time spent up to now is 50.4 secs Computing kpt #: 82 total cpu time spent up to now is 51.0 secs Computing kpt #: 83 total cpu time spent up to now is 51.5 secs Computing kpt #: 84 total cpu time spent up to now is 52.1 secs Computing kpt #: 85 total cpu time spent up to now is 52.7 secs Computing kpt #: 86 total cpu time spent up to now is 53.2 secs Computing kpt #: 87 total cpu time spent up to now is 53.8 secs Computing kpt #: 88 total cpu time spent up to now is 54.4 secs Computing kpt #: 89 total cpu time spent up to now is 54.9 secs Computing kpt #: 90 total cpu time spent up to now is 55.5 secs Computing kpt #: 91 total cpu time spent up to now is 56.1 secs Computing kpt #: 92 total cpu time spent up to now is 56.6 secs Computing kpt #: 93 total cpu time spent up to now is 57.2 secs Computing kpt #: 94 total cpu time spent up to now is 57.8 secs Computing kpt #: 95 total cpu time spent up to now is 58.3 secs Computing kpt #: 96 total cpu time spent up to now is 58.9 secs Computing kpt #: 97 total cpu time spent up to now is 59.5 secs Computing kpt #: 98 total cpu time spent up to now is 60.1 secs Computing kpt #: 99 total cpu time spent up to now is 60.7 secs Computing kpt #: 100 total cpu time spent up to now is 61.3 secs Computing kpt #: 101 total cpu time spent up to now is 61.9 secs Computing kpt #: 102 total cpu time spent up to now is 62.5 secs Computing kpt #: 103 total cpu time spent up to now is 63.1 secs Computing kpt #: 104 total cpu time spent up to now is 63.7 secs Computing kpt #: 105 total cpu time spent up to now is 64.2 secs Computing kpt #: 106 total cpu time spent up to now is 65.0 secs Computing kpt #: 107 total cpu time spent up to now is 65.6 secs Computing kpt #: 108 total cpu time spent up to now is 66.2 secs Computing kpt #: 109 total cpu time spent up to now is 67.0 secs Computing kpt #: 110 total cpu time spent up to now is 67.7 secs Computing kpt #: 111 total cpu time spent up to now is 68.3 secs Computing kpt #: 112 total cpu time spent up to now is 68.9 secs Computing kpt #: 113 total cpu time spent up to now is 69.4 secs Computing kpt #: 114 total cpu time spent up to now is 70.0 secs Computing kpt #: 115 total cpu time spent up to now is 70.6 secs Computing kpt #: 116 total cpu time spent up to now is 71.2 secs Computing kpt #: 117 total cpu time spent up to now is 71.8 secs Computing kpt #: 118 total cpu time spent up to now is 72.4 secs Computing kpt #: 119 total cpu time spent up to now is 73.0 secs Computing kpt #: 120 total cpu time spent up to now is 73.6 secs Computing kpt #: 121 total cpu time spent up to now is 74.2 secs Computing kpt #: 122 total cpu time spent up to now is 74.7 secs Computing kpt #: 123 total cpu time spent up to now is 75.3 secs Computing kpt #: 124 total cpu time spent up to now is 75.8 secs Computing kpt #: 125 total cpu time spent up to now is 76.4 secs Computing kpt #: 126 total cpu time spent up to now is 77.0 secs Computing kpt #: 127 total cpu time spent up to now is 78.0 secs Computing kpt #: 128 total cpu time spent up to now is 78.7 secs Computing kpt #: 129 total cpu time spent up to now is 79.3 secs Computing kpt #: 130 total cpu time spent up to now is 79.9 secs Computing kpt #: 131 total cpu time spent up to now is 80.4 secs Computing kpt #: 132 total cpu time spent up to now is 80.9 secs Computing kpt #: 133 total cpu time spent up to now is 81.3 secs Computing kpt #: 134 total cpu time spent up to now is 81.8 secs Computing kpt #: 135 total cpu time spent up to now is 82.3 secs Computing kpt #: 136 total cpu time spent up to now is 82.8 secs Computing kpt #: 137 total cpu time spent up to now is 83.3 secs Computing kpt #: 138 total cpu time spent up to now is 83.7 secs Computing kpt #: 139 total cpu time spent up to now is 84.2 secs Computing kpt #: 140 total cpu time spent up to now is 84.6 secs Computing kpt #: 141 total cpu time spent up to now is 85.1 secs Computing kpt #: 142 total cpu time spent up to now is 85.6 secs Computing kpt #: 143 total cpu time spent up to now is 86.0 secs Computing kpt #: 144 total cpu time spent up to now is 86.5 secs Computing kpt #: 145 total cpu time spent up to now is 86.9 secs Computing kpt #: 146 total cpu time spent up to now is 87.4 secs Computing kpt #: 147 total cpu time spent up to now is 87.8 secs Computing kpt #: 148 total cpu time spent up to now is 88.3 secs Computing kpt #: 149 total cpu time spent up to now is 88.7 secs Computing kpt #: 150 total cpu time spent up to now is 89.2 secs Computing kpt #: 151 total cpu time spent up to now is 89.6 secs Computing kpt #: 152 total cpu time spent up to now is 90.0 secs Computing kpt #: 153 total cpu time spent up to now is 90.5 secs Computing kpt #: 154 total cpu time spent up to now is 90.9 secs Computing kpt #: 155 total cpu time spent up to now is 91.4 secs Computing kpt #: 156 total cpu time spent up to now is 91.8 secs Computing kpt #: 157 total cpu time spent up to now is 92.2 secs Computing kpt #: 158 total cpu time spent up to now is 92.7 secs Computing kpt #: 159 total cpu time spent up to now is 93.1 secs Computing kpt #: 160 total cpu time spent up to now is 93.6 secs Computing kpt #: 161 total cpu time spent up to now is 94.0 secs Computing kpt #: 162 total cpu time spent up to now is 94.5 secs Computing kpt #: 163 total cpu time spent up to now is 95.0 secs Computing kpt #: 164 total cpu time spent up to now is 95.5 secs Computing kpt #: 165 total cpu time spent up to now is 95.9 secs Computing kpt #: 166 total cpu time spent up to now is 96.4 secs Computing kpt #: 167 total cpu time spent up to now is 96.9 secs Computing kpt #: 168 total cpu time spent up to now is 97.4 secs Computing kpt #: 169 total cpu time spent up to now is 98.0 secs Computing kpt #: 170 total cpu time spent up to now is 98.6 secs Computing kpt #: 171 total cpu time spent up to now is 99.1 secs Computing kpt #: 172 total cpu time spent up to now is 99.7 secs Computing kpt #: 173 total cpu time spent up to now is 100.3 secs Computing kpt #: 174 total cpu time spent up to now is 100.9 secs Computing kpt #: 175 total cpu time spent up to now is 101.4 secs Computing kpt #: 176 total cpu time spent up to now is 101.9 secs Computing kpt #: 177 total cpu time spent up to now is 102.4 secs Computing kpt #: 178 total cpu time spent up to now is 103.0 secs Computing kpt #: 179 total cpu time spent up to now is 103.6 secs Computing kpt #: 180 total cpu time spent up to now is 104.2 secs Computing kpt #: 181 total cpu time spent up to now is 104.9 secs Computing kpt #: 182 total cpu time spent up to now is 105.7 secs Computing kpt #: 183 total cpu time spent up to now is 106.4 secs Computing kpt #: 184 total cpu time spent up to now is 107.1 secs Computing kpt #: 185 total cpu time spent up to now is 107.8 secs Computing kpt #: 186 total cpu time spent up to now is 108.4 secs Computing kpt #: 187 total cpu time spent up to now is 108.9 secs Computing kpt #: 188 total cpu time spent up to now is 109.5 secs Computing kpt #: 189 total cpu time spent up to now is 110.1 secs Computing kpt #: 190 total cpu time spent up to now is 110.7 secs Computing kpt #: 191 total cpu time spent up to now is 111.4 secs Computing kpt #: 192 total cpu time spent up to now is 112.0 secs Computing kpt #: 193 total cpu time spent up to now is 112.6 secs Computing kpt #: 194 total cpu time spent up to now is 113.2 secs Computing kpt #: 195 total cpu time spent up to now is 113.8 secs Computing kpt #: 196 total cpu time spent up to now is 114.2 secs Computing kpt #: 197 total cpu time spent up to now is 114.7 secs Computing kpt #: 198 total cpu time spent up to now is 115.2 secs Computing kpt #: 199 total cpu time spent up to now is 115.7 secs Computing kpt #: 200 total cpu time spent up to now is 116.2 secs Computing kpt #: 201 total cpu time spent up to now is 116.7 secs Computing kpt #: 202 total cpu time spent up to now is 117.1 secs Computing kpt #: 203 total cpu time spent up to now is 117.6 secs Computing kpt #: 204 total cpu time spent up to now is 118.1 secs Computing kpt #: 205 total cpu time spent up to now is 118.6 secs Computing kpt #: 206 total cpu time spent up to now is 119.0 secs Computing kpt #: 207 total cpu time spent up to now is 119.5 secs Computing kpt #: 208 total cpu time spent up to now is 120.0 secs Computing kpt #: 209 total cpu time spent up to now is 120.4 secs Computing kpt #: 210 total cpu time spent up to now is 120.9 secs Computing kpt #: 211 total cpu time spent up to now is 121.4 secs Computing kpt #: 212 total cpu time spent up to now is 121.8 secs Computing kpt #: 213 total cpu time spent up to now is 122.3 secs Computing kpt #: 214 total cpu time spent up to now is 122.7 secs Computing kpt #: 215 total cpu time spent up to now is 123.2 secs Computing kpt #: 216 total cpu time spent up to now is 123.6 secs Computing kpt #: 217 total cpu time spent up to now is 124.1 secs Computing kpt #: 218 total cpu time spent up to now is 124.5 secs Computing kpt #: 219 total cpu time spent up to now is 125.0 secs Computing kpt #: 220 total cpu time spent up to now is 125.4 secs Computing kpt #: 221 total cpu time spent up to now is 125.9 secs Computing kpt #: 222 total cpu time spent up to now is 126.3 secs Computing kpt #: 223 total cpu time spent up to now is 126.7 secs Computing kpt #: 224 total cpu time spent up to now is 127.1 secs Computing kpt #: 225 total cpu time spent up to now is 127.6 secs ethr = 2.50E-08, avg # of iterations = 23.4 total cpu time spent up to now is 127.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev): -21.9138 -21.9138 -21.7858 -21.7858 -21.7858 -21.7858 -10.3195 -10.3195 -9.3484 -9.3484 -6.7818 -6.7818 -6.7818 -6.7818 -6.5310 -6.5310 -5.9529 -5.9529 -5.9529 -5.9529 -5.7946 -5.7946 -5.7830 -5.7830 -5.3165 -5.3165 -5.3165 -5.3165 1.2524 1.2524 1.7078 1.7078 1.7078 1.7078 5.4252 5.4252 5.4252 5.4252 5.4280 5.4280 5.8691 5.8691 7.4533 7.4533 7.4533 7.4533 8.8243 8.8243 k = 0.0000 0.0172-0.0000 ( 6619 PWs) bands (ev): -21.9138 -21.9138 -21.7859 -21.7859 -21.7858 -21.7858 -10.3195 -10.3195 -9.3489 -9.3489 -6.7817 -6.7817 -6.7813 -6.7813 -6.5309 -6.5309 -5.9528 -5.9528 -5.9528 -5.9528 -5.7942 -5.7942 -5.7831 -5.7831 -5.3167 -5.3167 -5.3165 -5.3165 1.2518 1.2518 1.7067 1.7067 1.7075 1.7075 5.4216 5.4216 5.4248 5.4248 5.4271 5.4271 5.8739 5.8739 7.4556 7.4556 7.4557 7.4557 8.8265 8.8266 k = 0.0000 0.0345-0.0000 ( 6619 PWs) bands (ev): -21.9135 -21.9135 -21.7862 -21.7862 -21.7858 -21.7858 -10.3196 -10.3196 -9.3506 -9.3506 -6.7815 -6.7815 -6.7796 -6.7796 -6.5308 -6.5308 -5.9527 -5.9527 -5.9525 -5.9525 -5.7929 -5.7929 -5.7834 -5.7834 -5.3172 -5.3172 -5.3163 -5.3163 1.2501 1.2501 1.7035 1.7035 1.7067 1.7067 5.4097 5.4097 5.4238 5.4238 5.4259 5.4259 5.8882 5.8882 7.4626 7.4626 7.4630 7.4630 8.8315 8.8315 k = 0.0000 0.0517-0.0000 ( 6615 PWs) bands (ev): -21.9131 -21.9131 -21.7866 -21.7866 -21.7858 -21.7858 -10.3198 -10.3198 -9.3533 -9.3533 -6.7811 -6.7811 -6.7769 -6.7769 -6.5305 -6.5305 -5.9524 -5.9524 -5.9520 -5.9520 -5.7907 -5.7907 -5.7839 -5.7839 -5.3181 -5.3181 -5.3159 -5.3159 1.2474 1.2474 1.6983 1.6983 1.7055 1.7055 5.3905 5.3905 5.4220 5.4220 5.4242 5.4242 5.9111 5.9111 7.4742 7.4742 7.4750 7.4750 8.8382 8.8382 k = 0.0000 0.0690-0.0000 ( 6603 PWs) bands (ev): -21.9125 -21.9125 -21.7871 -21.7871 -21.7858 -21.7858 -10.3200 -10.3200 -9.3569 -9.3569 -6.7805 -6.7805 -6.7732 -6.7732 -6.5302 -6.5302 -5.9521 -5.9521 -5.9513 -5.9513 -5.7876 -5.7876 -5.7846 -5.7846 -5.3194 -5.3194 -5.3154 -5.3154 1.2435 1.2435 1.6911 1.6911 1.7037 1.7037 5.3651 5.3651 5.4197 5.4197 5.4220 5.4220 5.9416 5.9416 7.4904 7.4904 7.4917 7.4917 8.8473 8.8473 k = 0.0000 0.0862-0.0000 ( 6599 PWs) bands (ev): -21.9117 -21.9117 -21.7878 -21.7878 -21.7858 -21.7858 -10.3203 -10.3203 -9.3616 -9.3616 -6.7798 -6.7798 -6.7685 -6.7685 -6.5298 -6.5298 -5.9519 -5.9519 -5.9504 -5.9504 -5.7855 -5.7855 -5.7837 -5.7837 -5.3210 -5.3210 -5.3148 -5.3148 1.2385 1.2385 1.6822 1.6822 1.7015 1.7015 5.3347 5.3347 5.4167 5.4167 5.4193 5.4193 5.9789 5.9789 7.5111 7.5111 7.5129 7.5129 8.8588 8.8588 k = 0.0000 0.1034-0.0000 ( 6607 PWs) bands (ev): -21.9108 -21.9108 -21.7887 -21.7887 -21.7858 -21.7858 -10.3206 -10.3206 -9.3672 -9.3672 -6.7789 -6.7789 -6.7629 -6.7629 -6.5293 -6.5293 -5.9517 -5.9517 -5.9494 -5.9494 -5.7867 -5.7867 -5.7788 -5.7788 -5.3228 -5.3228 -5.3140 -5.3140 1.2325 1.2325 1.6717 1.6717 1.6989 1.6989 5.3000 5.3000 5.4131 5.4131 5.4160 5.4160 6.0221 6.0221 7.5363 7.5363 7.5385 7.5385 8.8727 8.8727 k = 0.0000 0.1207-0.0000 ( 6591 PWs) bands (ev): -21.9097 -21.9097 -21.7897 -21.7897 -21.7858 -21.7858 -10.3210 -10.3210 -9.3735 -9.3735 -6.7779 -6.7779 -6.7565 -6.7565 -6.5288 -6.5288 -5.9516 -5.9516 -5.9481 -5.9481 -5.7881 -5.7881 -5.7731 -5.7731 -5.3250 -5.3250 -5.3130 -5.3130 1.2255 1.2255 1.6599 1.6599 1.6958 1.6958 5.2617 5.2617 5.4090 5.4090 5.4123 5.4123 6.0708 6.0708 7.5658 7.5658 7.5683 7.5683 8.8892 8.8892 k = 0.0000 0.1379-0.0000 ( 6607 PWs) bands (ev): -21.9085 -21.9085 -21.7908 -21.7908 -21.7857 -21.7857 -10.3215 -10.3215 -9.3806 -9.3806 -6.7768 -6.7768 -6.7493 -6.7493 -6.5283 -6.5283 -5.9517 -5.9517 -5.9466 -5.9466 -5.7897 -5.7897 -5.7666 -5.7666 -5.3275 -5.3275 -5.3118 -5.3118 1.2175 1.2175 1.6470 1.6470 1.6924 1.6924 5.2205 5.2205 5.4045 5.4045 5.4081 5.4081 6.1245 6.1245 7.5996 7.5996 7.6020 7.6020 8.9081 8.9081 k = 0.0000 0.1552-0.0000 ( 6603 PWs) bands (ev): -21.9071 -21.9071 -21.7921 -21.7921 -21.7857 -21.7857 -10.3220 -10.3220 -9.3883 -9.3883 -6.7756 -6.7756 -6.7414 -6.7414 -6.5278 -6.5278 -5.9520 -5.9520 -5.9449 -5.9449 -5.7915 -5.7915 -5.7592 -5.7592 -5.3301 -5.3301 -5.3103 -5.3103 1.2086 1.2086 1.6333 1.6333 1.6887 1.6887 5.1768 5.1768 5.3996 5.3996 5.4036 5.4036 6.1827 6.1827 7.6375 7.6375 7.6393 7.6393 8.9295 8.9295 k = 0.0000 0.1724-0.0000 ( 6603 PWs) bands (ev): -21.9056 -21.9056 -21.7936 -21.7936 -21.7857 -21.7857 -10.3225 -10.3225 -9.3965 -9.3965 -6.7743 -6.7743 -6.7330 -6.7330 -6.5273 -6.5273 -5.9525 -5.9525 -5.9430 -5.9430 -5.7935 -5.7935 -5.7512 -5.7512 -5.3330 -5.3330 -5.3086 -5.3086 1.1989 1.1989 1.6191 1.6191 1.6847 1.6847 5.1313 5.1313 5.3943 5.3943 5.3988 5.3988 6.2451 6.2451 7.6792 7.6792 7.6799 7.6799 8.9534 8.9534 k = 0.0000 0.1897-0.0000 ( 6591 PWs) bands (ev): -21.9040 -21.9040 -21.7951 -21.7951 -21.7857 -21.7857 -10.3230 -10.3230 -9.4052 -9.4052 -6.7729 -6.7729 -6.7241 -6.7241 -6.5269 -6.5269 -5.9533 -5.9533 -5.9408 -5.9408 -5.7957 -5.7957 -5.7426 -5.7426 -5.3361 -5.3361 -5.3067 -5.3067 1.1883 1.1883 1.6045 1.6045 1.6804 1.6804 5.0844 5.0844 5.3889 5.3889 5.3938 5.3938 6.3112 6.3112 7.7233 7.7233 7.7247 7.7247 8.9797 8.9797 k = 0.0000 0.2069-0.0000 ( 6583 PWs) bands (ev): -21.9022 -21.9022 -21.7968 -21.7968 -21.7857 -21.7857 -10.3236 -10.3236 -9.4141 -9.4141 -6.7715 -6.7715 -6.7148 -6.7148 -6.5266 -6.5266 -5.9544 -5.9544 -5.9385 -5.9385 -5.7982 -5.7982 -5.7334 -5.7334 -5.3393 -5.3393 -5.3045 -5.3045 1.1771 1.1771 1.5898 1.5898 1.6760 1.6760 5.0367 5.0367 5.3832 5.3832 5.3886 5.3886 6.3809 6.3809 7.7693 7.7693 7.7737 7.7737 9.0084 9.0084 k = 0.0000 0.2241-0.0000 ( 6587 PWs) bands (ev): -21.9003 -21.9003 -21.7986 -21.7986 -21.7856 -21.7856 -10.3242 -10.3242 -9.4233 -9.4233 -6.7700 -6.7700 -6.7052 -6.7052 -6.5264 -6.5264 -5.9557 -5.9557 -5.9359 -5.9359 -5.8008 -5.8008 -5.7240 -5.7240 -5.3426 -5.3426 -5.3019 -5.3019 1.1653 1.1653 1.5752 1.5752 1.6715 1.6715 4.9885 4.9885 5.3774 5.3774 5.3833 5.3833 6.4535 6.4535 7.8171 7.8171 7.8259 7.8259 9.0395 9.0395 k = 0.0000 0.2414-0.0000 ( 6583 PWs) bands (ev): -21.8983 -21.8983 -21.8005 -21.8005 -21.7856 -21.7856 -10.3248 -10.3248 -9.4325 -9.4325 -6.7685 -6.7685 -6.6954 -6.6954 -6.5263 -6.5263 -5.9573 -5.9573 -5.9331 -5.9331 -5.8037 -5.8037 -5.7143 -5.7143 -5.3460 -5.3460 -5.2991 -5.2991 1.1531 1.1531 1.5610 1.5610 1.6669 1.6669 4.9404 4.9404 5.3716 5.3716 5.3779 5.3779 6.5287 6.5287 7.8662 7.8662 7.8809 7.8809 9.0728 9.0728 k = 0.0000 0.2586-0.0000 ( 6571 PWs) bands (ev): -21.8962 -21.8962 -21.8025 -21.8025 -21.7856 -21.7856 -10.3254 -10.3254 -9.4416 -9.4416 -6.7670 -6.7670 -6.6854 -6.6854 -6.5264 -6.5264 -5.9590 -5.9590 -5.9301 -5.9301 -5.8068 -5.8068 -5.7045 -5.7045 -5.3493 -5.3493 -5.2961 -5.2961 1.1406 1.1406 1.5473 1.5473 1.6623 1.6623 4.8928 4.8928 5.3659 5.3659 5.3726 5.3726 6.6061 6.6061 7.9160 7.9160 7.9385 7.9385 9.1085 9.1085 k = 0.0000 0.2759-0.0000 ( 6575 PWs) bands (ev): -21.8941 -21.8941 -21.8046 -21.8046 -21.7856 -21.7856 -10.3260 -10.3260 -9.4507 -9.4507 -6.7655 -6.7655 -6.6755 -6.6755 -6.5266 -6.5266 -5.9610 -5.9610 -5.9268 -5.9268 -5.8101 -5.8101 -5.6948 -5.6948 -5.3527 -5.3527 -5.2928 -5.2928 1.1279 1.1279 1.5341 1.5341 1.6577 1.6577 4.8462 4.8462 5.3602 5.3602 5.3674 5.3674 6.6851 6.6851 7.9657 7.9657 7.9981 7.9981 9.1464 9.1464 k = 0.0000 0.2931-0.0000 ( 6571 PWs) bands (ev): -21.8918 -21.8918 -21.8067 -21.8067 -21.7855 -21.7855 -10.3266 -10.3266 -9.4595 -9.4595 -6.7640 -6.7640 -6.6655 -6.6655 -6.5272 -6.5272 -5.9630 -5.9630 -5.9233 -5.9233 -5.8137 -5.8137 -5.6854 -5.6854 -5.3560 -5.3560 -5.2892 -5.2892 1.1153 1.1153 1.5217 1.5217 1.6533 1.6533 4.8011 4.8011 5.3547 5.3547 5.3623 5.3623 6.7652 6.7652 8.0145 8.0145 8.0593 8.0593 9.1864 9.1864 k = 0.0000 0.3103-0.0000 ( 6579 PWs) bands (ev): -21.8896 -21.8896 -21.8089 -21.8089 -21.7855 -21.7855 -10.3272 -10.3272 -9.4680 -9.4680 -6.7626 -6.7626 -6.6556 -6.6556 -6.5279 -6.5279 -5.9652 -5.9652 -5.9197 -5.9197 -5.8174 -5.8174 -5.6763 -5.6763 -5.3593 -5.3593 -5.2855 -5.2855 1.1029 1.1029 1.5101 1.5101 1.6489 1.6489 4.7579 4.7579 5.3495 5.3495 5.3575 5.3575 6.8458 6.8458 8.0614 8.0614 8.1214 8.1214 9.2285 9.2285 k = 0.0000 0.3276-0.0000 ( 6579 PWs) bands (ev): -21.8872 -21.8872 -21.8111 -21.8111 -21.7855 -21.7855 -10.3278 -10.3278 -9.4760 -9.4760 -6.7612 -6.7612 -6.6459 -6.6459 -6.5290 -6.5290 -5.9673 -5.9673 -5.9158 -5.9158 -5.8214 -5.8214 -5.6677 -5.6677 -5.3623 -5.3623 -5.2817 -5.2817 1.0909 1.0909 1.4994 1.4994 1.6448 1.6448 4.7170 4.7170 5.3445 5.3445 5.3529 5.3529 6.9262 6.9262 8.1054 8.1054 8.1838 8.1838 9.2725 9.2725 k = 0.0000 0.3448-0.0000 ( 6583 PWs) bands (ev): -21.8849 -21.8849 -21.8133 -21.8133 -21.7855 -21.7855 -10.3283 -10.3283 -9.4836 -9.4836 -6.7599 -6.7599 -6.6365 -6.6365 -6.5303 -6.5303 -5.9695 -5.9695 -5.9117 -5.9117 -5.8255 -5.8255 -5.6597 -5.6597 -5.3653 -5.3653 -5.2778 -5.2778 1.0795 1.0795 1.4897 1.4897 1.6409 1.6409 4.6788 4.6788 5.3398 5.3398 5.3486 5.3486 7.0057 7.0057 8.1458 8.1458 8.2457 8.2457 9.3182 9.3182 k = 0.0000 0.3621-0.0000 ( 6579 PWs) bands (ev): -21.8827 -21.8827 -21.8156 -21.8156 -21.7854 -21.7854 -10.3288 -10.3288 -9.4905 -9.4905 -6.7587 -6.7587 -6.6273 -6.6273 -6.5320 -6.5320 -5.9716 -5.9716 -5.9074 -5.9074 -5.8298 -5.8298 -5.6524 -5.6524 -5.3680 -5.3680 -5.2740 -5.2740 1.0687 1.0687 1.4809 1.4809 1.6373 1.6373 4.6436 4.6436 5.3355 5.3355 5.3446 5.3446 7.0832 7.0832 8.1814 8.1814 8.3060 8.3060 9.3654 9.3654 k = 0.0000 0.3793-0.0000 ( 6556 PWs) bands (ev): -21.8804 -21.8804 -21.8177 -21.8177 -21.7854 -21.7854 -10.3292 -10.3292 -9.4968 -9.4968 -6.7576 -6.7576 -6.6185 -6.6185 -6.5340 -6.5340 -5.9736 -5.9736 -5.9030 -5.9030 -5.8343 -5.8343 -5.6458 -5.6458 -5.3705 -5.3705 -5.2703 -5.2703 1.0589 1.0589 1.4731 1.4731 1.6340 1.6340 4.6118 4.6118 5.3316 5.3316 5.3410 5.3410 7.1578 7.1578 8.2116 8.2116 8.3638 8.3638 9.4137 9.4137 k = 0.0000 0.3966-0.0000 ( 6564 PWs) bands (ev): -21.8783 -21.8783 -21.8198 -21.8198 -21.7854 -21.7854 -10.3296 -10.3296 -9.5024 -9.5024 -6.7566 -6.7566 -6.6101 -6.6101 -6.5364 -6.5364 -5.9754 -5.9754 -5.8984 -5.8984 -5.8389 -5.8389 -5.6401 -5.6401 -5.3727 -5.3727 -5.2669 -5.2669 1.0500 1.0500 1.4663 1.4663 1.6311 1.6311 4.5836 4.5836 5.3282 5.3282 5.3378 5.3378 7.2281 7.2281 8.2359 8.2359 8.4178 8.4178 9.4627 9.4627 k = 0.0000 0.4138-0.0000 ( 6556 PWs) bands (ev): -21.8763 -21.8763 -21.8217 -21.8217 -21.7854 -21.7854 -10.3299 -10.3299 -9.5072 -9.5072 -6.7558 -6.7558 -6.6022 -6.6022 -6.5390 -6.5390 -5.9771 -5.9771 -5.8937 -5.8937 -5.8437 -5.8437 -5.6351 -5.6351 -5.3746 -5.3746 -5.2637 -5.2637 1.0423 1.0423 1.4606 1.4606 1.6285 1.6285 4.5592 4.5592 5.3252 5.3252 5.3351 5.3351 7.2927 7.2927 8.2541 8.2541 8.4669 8.4669 9.5116 9.5116 k = 0.0000 0.4310-0.0000 ( 6556 PWs) bands (ev): -21.8746 -21.8746 -21.8234 -21.8234 -21.7854 -21.7854 -10.3302 -10.3302 -9.5112 -9.5112 -6.7551 -6.7551 -6.5949 -6.5949 -6.5420 -6.5420 -5.9784 -5.9784 -5.8888 -5.8888 -5.8485 -5.8485 -5.6311 -5.6311 -5.3762 -5.3762 -5.2610 -5.2610 1.0359 1.0359 1.4559 1.4559 1.6264 1.6264 4.5391 4.5391 5.3227 5.3227 5.3328 5.3328 7.3496 7.3496 8.2667 8.2667 8.5095 8.5095 9.5592 9.5592 k = 0.0000 0.4483-0.0000 ( 6548 PWs) bands (ev): -21.8731 -21.8731 -21.8248 -21.8248 -21.7854 -21.7854 -10.3304 -10.3304 -9.5144 -9.5144 -6.7545 -6.7545 -6.5884 -6.5884 -6.5451 -6.5451 -5.9796 -5.9796 -5.8839 -5.8839 -5.8535 -5.8535 -5.6279 -5.6279 -5.3774 -5.3774 -5.2588 -5.2588 1.0307 1.0307 1.4522 1.4522 1.6248 1.6248 4.5232 4.5232 5.3208 5.3208 5.3310 5.3310 7.3971 7.3971 8.2744 8.2744 8.5445 8.5445 9.6034 9.6034 k = 0.0000 0.4655-0.0000 ( 6548 PWs) bands (ev): -21.8720 -21.8720 -21.8259 -21.8259 -21.7854 -21.7854 -10.3306 -10.3306 -9.5166 -9.5166 -6.7541 -6.7541 -6.5829 -6.5829 -6.5481 -6.5481 -5.9804 -5.9804 -5.8789 -5.8789 -5.8585 -5.8585 -5.6256 -5.6256 -5.3784 -5.3784 -5.2572 -5.2572 1.0270 1.0270 1.4496 1.4496 1.6235 1.6235 4.5117 4.5117 5.3194 5.3194 5.3297 5.3297 7.4330 7.4330 8.2784 8.2784 8.5705 8.5705 9.6410 9.6410 k = 0.0000 0.4828-0.0000 ( 6548 PWs) bands (ev): -21.8713 -21.8713 -21.8266 -21.8266 -21.7854 -21.7854 -10.3307 -10.3307 -9.5180 -9.5180 -6.7539 -6.7539 -6.5790 -6.5790 -6.5505 -6.5505 -5.9809 -5.9809 -5.8738 -5.8738 -5.8636 -5.8636 -5.6243 -5.6243 -5.3789 -5.3789 -5.2562 -5.2562 1.0248 1.0248 1.4480 1.4480 1.6228 1.6228 4.5048 4.5048 5.3186 5.3186 5.3289 5.3289 7.4555 7.4555 8.2801 8.2801 8.5865 8.5865 9.6673 9.6673 k = 0.0000 0.5000-0.0000 ( 6528 PWs) bands (ev): -21.8711 -21.8711 -21.8268 -21.8268 -21.7853 -21.7853 -10.3307 -10.3307 -9.5185 -9.5185 -6.7538 -6.7538 -6.5775 -6.5775 -6.5515 -6.5515 -5.9811 -5.9811 -5.8689 -5.8689 -5.8684 -5.8684 -5.6238 -5.6238 -5.3791 -5.3791 -5.2559 -5.2559 1.0241 1.0241 1.4475 1.4475 1.6226 1.6226 4.5025 4.5025 5.3183 5.3183 5.3287 5.3287 7.4632 7.4632 8.2806 8.2806 8.5919 8.5919 9.6769 9.6769 k = 0.0000 0.5000-0.0000 ( 6528 PWs) bands (ev): -21.8711 -21.8711 -21.8268 -21.8268 -21.7853 -21.7853 -10.3307 -10.3307 -9.5185 -9.5185 -6.7538 -6.7538 -6.5775 -6.5775 -6.5515 -6.5515 -5.9811 -5.9811 -5.8689 -5.8689 -5.8684 -5.8684 -5.6238 -5.6238 -5.3791 -5.3791 -5.2559 -5.2559 1.0241 1.0241 1.4475 1.4475 1.6226 1.6226 4.5025 4.5025 5.3183 5.3183 5.3287 5.3287 7.4632 7.4632 8.2806 8.2806 8.5919 8.5919 9.6769 9.6769 k = 0.0172 0.5000-0.0000 ( 6534 PWs) bands (ev): -21.8710 -21.8710 -21.8268 -21.8268 -21.7854 -21.7854 -10.3307 -10.3307 -9.5190 -9.5190 -6.7536 -6.7536 -6.5784 -6.5784 -6.5506 -6.5506 -5.9808 -5.9808 -5.8762 -5.8762 -5.8610 -5.8610 -5.6235 -5.6235 -5.3791 -5.3791 -5.2558 -5.2558 1.0243 1.0243 1.4474 1.4474 1.6222 1.6222 4.5022 4.5022 5.3164 5.3164 5.3271 5.3271 7.4659 7.4659 8.2821 8.2821 8.5941 8.5941 9.6785 9.6785 k = 0.0345 0.5000-0.0000 ( 6546 PWs) bands (ev): -21.8708 -21.8708 -21.8268 -21.8268 -21.7856 -21.7856 -10.3307 -10.3307 -9.5206 -9.5206 -6.7530 -6.7530 -6.5807 -6.5807 -6.5484 -6.5484 -5.9799 -5.9799 -5.8836 -5.8836 -5.8532 -5.8532 -5.6225 -5.6225 -5.3790 -5.3790 -5.2557 -5.2557 1.0250 1.0250 1.4471 1.4471 1.6210 1.6210 4.5013 4.5013 5.3093 5.3093 5.3243 5.3243 7.4740 7.4740 8.2867 8.2867 8.6006 8.6006 9.6833 9.6833 k = 0.0517 0.5000-0.0000 ( 6534 PWs) bands (ev): -21.8705 -21.8705 -21.8268 -21.8268 -21.7859 -21.7859 -10.3307 -10.3307 -9.5232 -9.5232 -6.7520 -6.7520 -6.5840 -6.5840 -6.5453 -6.5453 -5.9785 -5.9785 -5.8906 -5.8906 -5.8453 -5.8453 -5.6209 -5.6209 -5.3789 -5.3789 -5.2555 -5.2555 1.0261 1.0261 1.4466 1.4466 1.6190 1.6190 4.4999 4.4999 5.2954 5.2954 5.3217 5.3217 7.4876 7.4876 8.2944 8.2944 8.6115 8.6115 9.6913 9.6913 k = 0.0690 0.5000-0.0000 ( 6554 PWs) bands (ev): -21.8700 -21.8700 -21.8268 -21.8268 -21.7863 -21.7863 -10.3306 -10.3306 -9.5267 -9.5267 -6.7507 -6.7507 -6.5878 -6.5878 -6.5416 -6.5416 -5.9766 -5.9766 -5.8971 -5.8971 -5.8375 -5.8375 -5.6187 -5.6187 -5.3787 -5.3787 -5.2553 -5.2553 1.0276 1.0276 1.4459 1.4459 1.6163 1.6163 4.4979 4.4979 5.2752 5.2752 5.3191 5.3191 7.5064 7.5064 8.3051 8.3051 8.6267 8.6267 9.7023 9.7023 k = 0.0862 0.5000-0.0000 ( 6562 PWs) bands (ev): -21.8694 -21.8694 -21.8268 -21.8268 -21.7868 -21.7868 -10.3305 -10.3305 -9.5312 -9.5312 -6.7491 -6.7491 -6.5919 -6.5919 -6.5377 -6.5377 -5.9744 -5.9744 -5.9032 -5.9032 -5.8297 -5.8297 -5.6160 -5.6160 -5.3783 -5.3783 -5.2550 -5.2550 1.0294 1.0294 1.4451 1.4451 1.6129 1.6129 4.4954 4.4954 5.2496 5.2496 5.3162 5.3162 7.5305 7.5305 8.3186 8.3186 8.6462 8.6462 9.7163 9.7163 k = 0.1034 0.5000-0.0000 ( 6574 PWs) bands (ev): -21.8687 -21.8687 -21.8268 -21.8268 -21.7875 -21.7875 -10.3304 -10.3304 -9.5366 -9.5366 -6.7472 -6.7472 -6.5963 -6.5963 -6.5336 -6.5336 -5.9721 -5.9721 -5.9085 -5.9085 -5.8221 -5.8221 -5.6128 -5.6128 -5.3777 -5.3777 -5.2546 -5.2546 1.0316 1.0316 1.4442 1.4442 1.6089 1.6089 4.4924 4.4924 5.2189 5.2189 5.3129 5.3129 7.5597 7.5597 8.3350 8.3350 8.6700 8.6700 9.7331 9.7331 k = 0.1207 0.5000-0.0000 ( 6582 PWs) bands (ev): -21.8679 -21.8679 -21.8267 -21.8267 -21.7882 -21.7882 -10.3303 -10.3303 -9.5427 -9.5427 -6.7451 -6.7451 -6.6007 -6.6007 -6.5295 -6.5295 -5.9700 -5.9700 -5.9131 -5.9131 -5.8146 -5.8146 -5.6092 -5.6092 -5.3768 -5.3768 -5.2541 -5.2541 1.0340 1.0340 1.4433 1.4433 1.6043 1.6043 4.4890 4.4890 5.1839 5.1839 5.3092 5.3092 7.5939 7.5939 8.3540 8.3540 8.6979 8.6979 9.7525 9.7525 k = 0.1379 0.5000-0.0000 ( 6584 PWs) bands (ev): -21.8669 -21.8669 -21.8267 -21.8267 -21.7891 -21.7891 -10.3302 -10.3302 -9.5496 -9.5496 -6.7429 -6.7429 -6.6051 -6.6051 -6.5253 -6.5253 -5.9681 -5.9681 -5.9166 -5.9166 -5.8072 -5.8072 -5.6053 -5.6053 -5.3754 -5.3754 -5.2536 -5.2536 1.0367 1.0367 1.4423 1.4423 1.5992 1.5992 4.4851 4.4851 5.1449 5.1449 5.3050 5.3050 7.6329 7.6329 8.3756 8.3756 8.7299 8.7299 9.7744 9.7744 k = 0.1552 0.5000-0.0000 ( 6588 PWs) bands (ev): -21.8658 -21.8658 -21.8267 -21.8267 -21.7901 -21.7901 -10.3301 -10.3301 -9.5570 -9.5570 -6.7406 -6.7406 -6.6096 -6.6096 -6.5210 -6.5210 -5.9669 -5.9669 -5.9190 -5.9190 -5.7999 -5.7999 -5.6014 -5.6014 -5.3734 -5.3734 -5.2530 -5.2530 1.0394 1.0394 1.4413 1.4413 1.5937 1.5937 4.4808 4.4808 5.1027 5.1027 5.3005 5.3005 7.6765 7.6765 8.3995 8.3995 8.7660 8.7660 9.7985 9.7985 k = 0.1724 0.5000-0.0000 ( 6588 PWs) bands (ev): -21.8646 -21.8646 -21.8267 -21.8267 -21.7912 -21.7912 -10.3300 -10.3300 -9.5650 -9.5650 -6.7382 -6.7382 -6.6139 -6.6139 -6.5168 -6.5168 -5.9666 -5.9666 -5.9201 -5.9201 -5.7927 -5.7927 -5.5974 -5.5974 -5.3708 -5.3708 -5.2523 -5.2523 1.0422 1.0422 1.4404 1.4404 1.5879 1.5879 4.4762 4.4762 5.0577 5.0577 5.2957 5.2957 7.7246 7.7246 8.4256 8.4256 8.8061 8.8061 9.8246 9.8246 k = 0.1897 0.5000-0.0000 ( 6588 PWs) bands (ev): -21.8633 -21.8633 -21.8266 -21.8266 -21.7924 -21.7924 -10.3298 -10.3298 -9.5734 -9.5734 -6.7360 -6.7360 -6.6182 -6.6182 -6.5126 -6.5126 -5.9671 -5.9671 -5.9199 -5.9199 -5.7856 -5.7856 -5.5937 -5.5937 -5.3674 -5.3674 -5.2515 -5.2515 1.0449 1.0449 1.4396 1.4396 1.5818 1.5818 4.4712 4.4712 5.0106 5.0106 5.2907 5.2907 7.7768 7.7768 8.4538 8.4538 8.8499 8.8499 9.8523 9.8523 k = 0.2069 0.5000-0.0000 ( 6580 PWs) bands (ev): -21.8619 -21.8619 -21.8266 -21.8266 -21.7937 -21.7937 -10.3297 -10.3297 -9.5821 -9.5821 -6.7338 -6.7338 -6.6223 -6.6223 -6.5084 -6.5084 -5.9683 -5.9683 -5.9189 -5.9189 -5.7786 -5.7786 -5.5904 -5.5904 -5.3632 -5.3632 -5.2507 -5.2507 1.0475 1.0475 1.4390 1.4390 1.5755 1.5755 4.4661 4.4661 4.9621 4.9621 5.2855 5.2855 7.8330 7.8330 8.4839 8.4839 8.8973 8.8973 9.8813 9.8813 k = 0.2241 0.5000-0.0000 ( 6584 PWs) bands (ev): -21.8604 -21.8604 -21.8266 -21.8266 -21.7951 -21.7951 -10.3295 -10.3295 -9.5910 -9.5910 -6.7317 -6.7317 -6.6262 -6.6262 -6.5043 -6.5043 -5.9700 -5.9700 -5.9172 -5.9172 -5.7716 -5.7716 -5.5876 -5.5876 -5.3580 -5.3580 -5.2498 -5.2498 1.0500 1.0500 1.4385 1.4385 1.5693 1.5693 4.4608 4.4608 4.9126 4.9126 5.2801 5.2801 7.8928 7.8928 8.5156 8.5156 8.9482 8.9482 9.9113 9.9113 k = 0.2414 0.5000-0.0000 ( 6582 PWs) bands (ev): -21.8588 -21.8588 -21.8265 -21.8265 -21.7966 -21.7966 -10.3294 -10.3294 -9.5999 -9.5999 -6.7298 -6.7298 -6.6300 -6.6300 -6.5002 -6.5002 -5.9719 -5.9719 -5.9152 -5.9152 -5.7646 -5.7646 -5.5855 -5.5855 -5.3520 -5.3520 -5.2488 -5.2488 1.0523 1.0523 1.4382 1.4382 1.5630 1.5630 4.4554 4.4554 4.8629 4.8629 5.2748 5.2748 7.9560 7.9560 8.5488 8.5488 9.0023 9.0023 9.9412 9.9412 k = 0.2586 0.5000-0.0000 ( 6582 PWs) bands (ev): -21.8571 -21.8571 -21.8265 -21.8265 -21.7981 -21.7981 -10.3292 -10.3292 -9.6089 -9.6089 -6.7281 -6.7281 -6.6335 -6.6335 -6.4962 -6.4962 -5.9739 -5.9739 -5.9131 -5.9131 -5.7576 -5.7576 -5.5841 -5.5841 -5.3452 -5.3452 -5.2477 -5.2477 1.0544 1.0544 1.4381 1.4381 1.5569 1.5569 4.4499 4.4499 4.8135 4.8135 5.2694 5.2694 8.0222 8.0222 8.5832 8.5832 9.0591 9.0591 9.9368 9.9368 k = 0.2759 0.5000-0.0000 ( 6582 PWs) bands (ev): -21.8553 -21.8553 -21.8264 -21.8264 -21.7998 -21.7998 -10.3291 -10.3291 -9.6177 -9.6177 -6.7266 -6.7266 -6.6368 -6.6368 -6.4924 -6.4924 -5.9759 -5.9759 -5.9110 -5.9110 -5.7506 -5.7506 -5.5834 -5.5834 -5.3377 -5.3377 -5.2465 -5.2465 1.0561 1.0561 1.4381 1.4381 1.5510 1.5510 4.4445 4.4445 4.7649 4.7649 5.2641 5.2641 8.0911 8.0911 8.6187 8.6187 9.1184 9.1184 9.8806 9.8806 k = 0.2931 0.5000-0.0000 ( 6588 PWs) bands (ev): -21.8535 -21.8535 -21.8264 -21.8264 -21.8016 -21.8016 -10.3289 -10.3289 -9.6263 -9.6263 -6.7254 -6.7254 -6.6398 -6.6398 -6.4887 -6.4887 -5.9778 -5.9778 -5.9092 -5.9092 -5.7437 -5.7437 -5.5835 -5.5835 -5.3297 -5.3297 -5.2452 -5.2452 1.0576 1.0576 1.4384 1.4384 1.5454 1.5454 4.4391 4.4391 4.7176 4.7176 5.2589 5.2589 8.1622 8.1622 8.6548 8.6548 9.1794 9.1794 9.8253 9.8253 k = 0.3103 0.5000-0.0000 ( 6578 PWs) bands (ev): -21.8515 -21.8515 -21.8264 -21.8264 -21.8034 -21.8034 -10.3288 -10.3288 -9.6345 -9.6345 -6.7244 -6.7244 -6.6426 -6.6426 -6.4852 -6.4852 -5.9795 -5.9795 -5.9076 -5.9076 -5.7369 -5.7369 -5.5843 -5.5843 -5.3215 -5.3215 -5.2436 -5.2436 1.0588 1.0588 1.4387 1.4387 1.5401 1.5401 4.4339 4.4339 4.6723 4.6723 5.2540 5.2540 8.2352 8.2352 8.6914 8.6914 9.2413 9.2413 9.7724 9.7724 k = 0.3276 0.5000-0.0000 ( 6576 PWs) bands (ev): -21.8495 -21.8495 -21.8263 -21.8263 -21.8053 -21.8053 -10.3287 -10.3287 -9.6424 -9.6424 -6.7236 -6.7236 -6.6451 -6.6451 -6.4818 -6.4818 -5.9809 -5.9809 -5.9062 -5.9062 -5.7302 -5.7302 -5.5857 -5.5857 -5.3132 -5.3132 -5.2419 -5.2419 1.0597 1.0597 1.4391 1.4391 1.5353 1.5353 4.4289 4.4289 4.6292 4.6292 5.2492 5.2492 8.3095 8.3095 8.7281 8.7281 9.3026 9.3026 9.7220 9.7220 k = 0.3448 0.5000-0.0000 ( 6576 PWs) bands (ev): -21.8474 -21.8474 -21.8263 -21.8263 -21.8072 -21.8072 -10.3285 -10.3285 -9.6498 -9.6498 -6.7231 -6.7231 -6.6472 -6.6472 -6.4787 -6.4787 -5.9822 -5.9822 -5.9051 -5.9051 -5.7237 -5.7237 -5.5877 -5.5877 -5.3052 -5.3052 -5.2400 -5.2400 1.0603 1.0603 1.4395 1.4395 1.5310 1.5310 4.4241 4.4241 4.5889 4.5889 5.2448 5.2448 8.3846 8.3846 8.7645 8.7645 9.3615 9.3615 9.6745 9.6745 k = 0.3621 0.5000-0.0000 ( 6562 PWs) bands (ev): -21.8453 -21.8453 -21.8263 -21.8263 -21.8093 -21.8093 -10.3284 -10.3284 -9.6566 -9.6566 -6.7227 -6.7227 -6.6491 -6.6491 -6.4758 -6.4758 -5.9833 -5.9833 -5.9042 -5.9042 -5.7175 -5.7175 -5.5900 -5.5900 -5.2978 -5.2978 -5.2377 -5.2377 1.0608 1.0608 1.4399 1.4399 1.5272 1.5272 4.4196 4.4196 4.5519 4.5519 5.2407 5.2407 8.4599 8.4599 8.8003 8.8003 9.4147 9.4147 9.6299 9.6299 k = 0.3793 0.5000-0.0000 ( 6560 PWs) bands (ev): -21.8431 -21.8431 -21.8263 -21.8263 -21.8113 -21.8113 -10.3283 -10.3283 -9.6627 -9.6627 -6.7225 -6.7225 -6.6508 -6.6508 -6.4732 -6.4732 -5.9842 -5.9842 -5.9036 -5.9036 -5.7116 -5.7116 -5.5926 -5.5926 -5.2912 -5.2912 -5.2352 -5.2352 1.0610 1.0610 1.4403 1.4403 1.5240 1.5240 4.4155 4.4155 4.5183 4.5183 5.2370 5.2370 8.5345 8.5345 8.8350 8.8350 9.4575 9.4575 9.5888 9.5888 k = 0.3966 0.5000-0.0000 ( 6558 PWs) bands (ev): -21.8409 -21.8409 -21.8262 -21.8262 -21.8135 -21.8135 -10.3282 -10.3282 -9.6682 -9.6682 -6.7223 -6.7223 -6.6522 -6.6522 -6.4709 -6.4709 -5.9849 -5.9849 -5.9031 -5.9031 -5.7061 -5.7061 -5.5953 -5.5953 -5.2855 -5.2855 -5.2325 -5.2325 1.0611 1.0611 1.4405 1.4405 1.5213 1.5213 4.4118 4.4118 4.4887 4.4887 5.2337 5.2337 8.6075 8.6075 8.8680 8.8680 9.4841 9.4841 9.5523 9.5523 k = 0.4138 0.5000-0.0000 ( 6562 PWs) bands (ev): -21.8387 -21.8387 -21.8262 -21.8262 -21.8157 -21.8157 -10.3281 -10.3281 -9.6729 -9.6729 -6.7223 -6.7223 -6.6533 -6.6533 -6.4689 -6.4689 -5.9855 -5.9855 -5.9027 -5.9027 -5.7011 -5.7011 -5.5980 -5.5980 -5.2808 -5.2808 -5.2297 -5.2297 1.0611 1.0611 1.4407 1.4407 1.5191 1.5191 4.4083 4.4083 4.4633 4.4633 5.2308 5.2308 8.6776 8.6776 8.8987 8.8987 9.4876 9.4876 9.5243 9.5243 k = 0.4310 0.5000-0.0000 ( 6554 PWs) bands (ev): -21.8364 -21.8364 -21.8262 -21.8262 -21.8179 -21.8179 -10.3280 -10.3280 -9.6769 -9.6769 -6.7224 -6.7224 -6.6542 -6.6542 -6.4673 -6.4673 -5.9860 -5.9860 -5.9025 -5.9025 -5.6967 -5.6967 -5.6005 -5.6005 -5.2772 -5.2772 -5.2270 -5.2270 1.0610 1.0610 1.4409 1.4409 1.5174 1.5174 4.4052 4.4052 4.4425 4.4425 5.2285 5.2285 8.7429 8.7429 8.9262 8.9262 9.4685 9.4685 9.5065 9.5065 k = 0.4483 0.5000-0.0000 ( 6550 PWs) bands (ev): -21.8341 -21.8341 -21.8262 -21.8262 -21.8201 -21.8201 -10.3280 -10.3280 -9.6800 -9.6800 -6.7224 -6.7224 -6.6549 -6.6549 -6.4659 -6.4659 -5.9863 -5.9863 -5.9024 -5.9024 -5.6931 -5.6931 -5.6028 -5.6028 -5.2745 -5.2745 -5.2246 -5.2246 1.0609 1.0609 1.4409 1.4409 1.5161 1.5161 4.4020 4.4020 4.4267 4.4267 5.2266 5.2266 8.8008 8.8008 8.9495 8.9495 9.4435 9.4435 9.4888 9.4888 k = 0.4655 0.5000-0.0000 ( 6550 PWs) bands (ev): -21.8318 -21.8318 -21.8262 -21.8262 -21.8224 -21.8224 -10.3279 -10.3279 -9.6822 -9.6822 -6.7225 -6.7225 -6.6553 -6.6553 -6.4650 -6.4650 -5.9865 -5.9865 -5.9023 -5.9023 -5.6904 -5.6904 -5.6045 -5.6045 -5.2727 -5.2727 -5.2227 -5.2227 1.0609 1.0609 1.4409 1.4409 1.5153 1.5153 4.3987 4.3987 4.4165 4.4165 5.2253 5.2253 8.8478 8.8478 8.9676 8.9676 9.4211 9.4211 9.4709 9.4709 k = 0.4828 0.5000-0.0000 ( 6536 PWs) bands (ev): -21.8296 -21.8296 -21.8262 -21.8262 -21.8246 -21.8246 -10.3279 -10.3279 -9.6835 -9.6835 -6.7225 -6.7225 -6.6556 -6.6556 -6.4644 -6.4644 -5.9866 -5.9866 -5.9022 -5.9022 -5.6887 -5.6887 -5.6056 -5.6056 -5.2716 -5.2716 -5.2215 -5.2215 1.0608 1.0608 1.4409 1.4409 1.5148 1.5148 4.3955 4.3955 4.4114 4.4114 5.2245 5.2245 8.8792 8.8792 8.9791 8.9791 9.4053 9.4053 9.4579 9.4579 k = 0.5000 0.5000-0.0000 ( 6536 PWs) bands (ev): -21.8280 -21.8280 -21.8262 -21.8262 -21.8262 -21.8262 -10.3279 -10.3279 -9.6840 -9.6840 -6.7225 -6.7225 -6.6557 -6.6557 -6.4642 -6.4642 -5.9867 -5.9867 -5.9022 -5.9022 -5.6881 -5.6881 -5.6060 -5.6060 -5.2712 -5.2712 -5.2210 -5.2210 1.0608 1.0608 1.4409 1.4409 1.5146 1.5146 4.3942 4.3942 4.4100 4.4100 5.2242 5.2242 8.8903 8.8903 8.9831 8.9831 9.3994 9.3994 9.4532 9.4532 k = 0.5000 0.5000-0.0000 ( 6536 PWs) bands (ev): -21.8280 -21.8280 -21.8262 -21.8262 -21.8262 -21.8262 -10.3279 -10.3279 -9.6840 -9.6840 -6.7225 -6.7225 -6.6557 -6.6557 -6.4642 -6.4642 -5.9867 -5.9867 -5.9022 -5.9022 -5.6881 -5.6881 -5.6060 -5.6060 -5.2712 -5.2712 -5.2210 -5.2210 1.0608 1.0608 1.4409 1.4409 1.5146 1.5146 4.3942 4.3942 4.4100 4.4100 5.2242 5.2242 8.8903 8.8903 8.9831 8.9831 9.3994 9.3994 9.4532 9.4532 k = 0.4878 0.4878-0.0000 ( 6536 PWs) bands (ev): -21.8296 -21.8296 -21.8261 -21.8261 -21.8246 -21.8246 -10.3279 -10.3279 -9.6835 -9.6835 -6.7225 -6.7225 -6.6556 -6.6556 -6.4644 -6.4644 -5.9866 -5.9866 -5.9022 -5.9022 -5.6887 -5.6887 -5.6056 -5.6056 -5.2716 -5.2716 -5.2215 -5.2215 1.0608 1.0608 1.4409 1.4409 1.5148 1.5148 4.3956 4.3956 4.4114 4.4114 5.2245 5.2245 8.8785 8.8785 8.9799 8.9799 9.4040 9.4040 9.4590 9.4590 k = 0.4756 0.4756-0.0000 ( 6554 PWs) bands (ev): -21.8319 -21.8319 -21.8259 -21.8259 -21.8225 -21.8225 -10.3279 -10.3279 -9.6822 -9.6822 -6.7225 -6.7225 -6.6554 -6.6554 -6.4650 -6.4650 -5.9865 -5.9865 -5.9023 -5.9023 -5.6904 -5.6904 -5.6045 -5.6045 -5.2726 -5.2726 -5.2227 -5.2227 1.0609 1.0609 1.4409 1.4409 1.5153 1.5153 4.3997 4.3997 4.4154 4.4154 5.2253 5.2253 8.8413 8.8413 8.9770 8.9770 9.4059 9.4059 9.4833 9.4833 k = 0.4634 0.4634-0.0000 ( 6552 PWs) bands (ev): -21.8344 -21.8344 -21.8256 -21.8256 -21.8204 -21.8204 -10.3280 -10.3280 -9.6799 -9.6799 -6.7224 -6.7224 -6.6549 -6.6549 -6.4660 -6.4660 -5.9863 -5.9863 -5.9024 -5.9024 -5.6931 -5.6931 -5.6028 -5.6028 -5.2743 -5.2743 -5.2248 -5.2248 1.0610 1.0610 1.4410 1.4410 1.5161 1.5161 4.4066 4.4066 4.4223 4.4223 5.2266 5.2266 8.7814 8.7814 8.9798 8.9798 9.3961 9.3961 9.5254 9.5254 k = 0.4512 0.4512-0.0000 ( 6564 PWs) bands (ev): -21.8369 -21.8369 -21.8252 -21.8252 -21.8183 -21.8183 -10.3280 -10.3280 -9.6768 -9.6768 -6.7223 -6.7223 -6.6543 -6.6543 -6.4673 -6.4673 -5.9860 -5.9860 -5.9025 -5.9025 -5.6966 -5.6966 -5.6006 -5.6006 -5.2767 -5.2767 -5.2275 -5.2275 1.0612 1.0612 1.4410 1.4410 1.5173 1.5173 4.4160 4.4160 4.4319 4.4319 5.2285 5.2285 8.7066 8.7066 8.9864 8.9864 9.3770 9.3770 9.5744 9.5744 k = 0.4390 0.4390-0.0000 ( 6566 PWs) bands (ev): -21.8395 -21.8395 -21.8247 -21.8247 -21.8164 -21.8164 -10.3281 -10.3281 -9.6728 -9.6728 -6.7223 -6.7223 -6.6535 -6.6535 -6.4690 -6.4690 -5.9856 -5.9856 -5.9026 -5.9026 -5.7009 -5.7009 -5.5982 -5.5982 -5.2797 -5.2797 -5.2309 -5.2309 1.0614 1.0614 1.4412 1.4412 1.5190 1.5190 4.4278 4.4278 4.4444 4.4444 5.2309 5.2309 8.6228 8.6228 8.9934 8.9934 9.3503 9.3503 9.6230 9.6230 k = 0.4268 0.4268-0.0000 ( 6562 PWs) bands (ev): -21.8421 -21.8421 -21.8241 -21.8241 -21.8145 -21.8145 -10.3282 -10.3282 -9.6680 -9.6680 -6.7222 -6.7222 -6.6526 -6.6526 -6.4710 -6.4710 -5.9850 -5.9850 -5.9029 -5.9029 -5.7057 -5.7057 -5.5957 -5.5957 -5.2834 -5.2834 -5.2349 -5.2349 1.0617 1.0617 1.4415 1.4415 1.5210 1.5210 4.4419 4.4419 4.4598 4.4598 5.2338 5.2338 8.5332 8.5332 8.9977 8.9977 9.3163 9.3163 9.6667 9.6667 k = 0.4146 0.4146-0.0000 ( 6566 PWs) bands (ev): -21.8448 -21.8448 -21.8233 -21.8233 -21.8126 -21.8126 -10.3282 -10.3282 -9.6623 -9.6623 -6.7222 -6.7222 -6.6517 -6.6517 -6.4733 -6.4733 -5.9844 -5.9844 -5.9032 -5.9032 -5.7109 -5.7109 -5.5933 -5.5933 -5.2877 -5.2877 -5.2392 -5.2392 1.0622 1.0622 1.4419 1.4419 1.5235 1.5235 4.4582 4.4582 4.4780 4.4780 5.2372 5.2372 8.4398 8.4398 8.9957 8.9957 9.2754 9.2754 9.7035 9.7035 k = 0.4024 0.4024-0.0000 ( 6574 PWs) bands (ev): -21.8475 -21.8475 -21.8225 -21.8225 -21.8108 -21.8108 -10.3283 -10.3283 -9.6558 -9.6558 -6.7223 -6.7223 -6.6507 -6.6507 -6.4760 -6.4760 -5.9836 -5.9836 -5.9036 -5.9036 -5.7164 -5.7164 -5.5912 -5.5912 -5.2924 -5.2924 -5.2439 -5.2439 1.0628 1.0628 1.4426 1.4426 1.5266 1.5266 4.4764 4.4764 4.4989 4.4989 5.2411 5.2411 8.3438 8.3438 8.9843 8.9843 9.2277 9.2277 9.7353 9.7353 k = 0.3902 0.3902-0.0000 ( 6568 PWs) bands (ev): -21.8503 -21.8503 -21.8216 -21.8216 -21.8091 -21.8091 -10.3284 -10.3284 -9.6486 -9.6486 -6.7225 -6.7225 -6.6496 -6.6496 -6.4790 -6.4790 -5.9826 -5.9826 -5.9041 -5.9041 -5.7222 -5.7222 -5.5896 -5.5896 -5.2976 -5.2976 -5.2488 -5.2488 1.0635 1.0635 1.4436 1.4436 1.5301 1.5301 4.4967 4.4967 4.5224 4.5224 5.2455 5.2455 8.2460 8.2460 8.9616 8.9616 9.1740 9.1740 9.7679 9.7679 k = 0.3780 0.3780-0.0000 ( 6566 PWs) bands (ev): -21.8530 -21.8530 -21.8206 -21.8206 -21.8075 -21.8075 -10.3284 -10.3284 -9.6406 -9.6406 -6.7228 -6.7228 -6.6487 -6.6487 -6.4822 -6.4822 -5.9815 -5.9815 -5.9048 -5.9048 -5.7281 -5.7281 -5.5885 -5.5885 -5.3032 -5.3032 -5.2537 -5.2537 1.0645 1.0645 1.4450 1.4450 1.5341 1.5341 4.5189 4.5189 4.5484 4.5484 5.2503 5.2503 8.1469 8.1469 8.9274 8.9274 9.1147 9.1147 9.8069 9.8069 k = 0.3659 0.3659-0.0000 ( 6580 PWs) bands (ev): -21.8559 -21.8559 -21.8195 -21.8195 -21.8060 -21.8060 -10.3285 -10.3285 -9.6319 -9.6319 -6.7233 -6.7233 -6.6479 -6.6479 -6.4856 -6.4856 -5.9802 -5.9802 -5.9056 -5.9056 -5.7340 -5.7340 -5.5882 -5.5882 -5.3089 -5.3089 -5.2587 -5.2587 1.0658 1.0658 1.4469 1.4469 1.5385 1.5385 4.5430 4.5430 4.5766 4.5766 5.2555 5.2555 8.0471 8.0471 8.8828 8.8828 9.0507 9.0507 9.8537 9.8537 k = 0.3537 0.3537-0.0000 ( 6584 PWs) bands (ev): -21.8587 -21.8587 -21.8183 -21.8183 -21.8045 -21.8045 -10.3285 -10.3285 -9.6226 -9.6226 -6.7239 -6.7239 -6.6473 -6.6473 -6.4892 -6.4892 -5.9788 -5.9788 -5.9066 -5.9066 -5.7399 -5.7399 -5.5887 -5.5887 -5.3146 -5.3146 -5.2636 -5.2636 1.0674 1.0674 1.4493 1.4493 1.5435 1.5435 4.5689 4.5689 4.6068 4.6068 5.2610 5.2610 7.9468 7.9468 8.8300 8.8300 8.9828 8.9828 9.8822 9.8823 k = 0.3415 0.3415-0.0000 ( 6576 PWs) bands (ev): -21.8615 -21.8615 -21.8170 -21.8170 -21.8031 -21.8031 -10.3285 -10.3285 -9.6126 -9.6126 -6.7247 -6.7247 -6.6470 -6.6470 -6.4928 -6.4928 -5.9772 -5.9772 -5.9077 -5.9077 -5.7458 -5.7458 -5.5903 -5.5903 -5.3202 -5.3202 -5.2683 -5.2683 1.0694 1.0694 1.4524 1.4524 1.5489 1.5489 4.5964 4.5964 4.6389 4.6389 5.2670 5.2670 7.8464 7.8464 8.7710 8.7710 8.9116 8.9116 9.8328 9.8328 k = 0.3293 0.3293-0.0000 ( 6580 PWs) bands (ev): -21.8644 -21.8644 -21.8157 -21.8157 -21.8017 -21.8017 -10.3284 -10.3284 -9.6021 -9.6021 -6.7257 -6.7257 -6.6471 -6.6471 -6.4965 -6.4965 -5.9754 -5.9754 -5.9091 -5.9091 -5.7515 -5.7515 -5.5930 -5.5930 -5.3254 -5.3254 -5.2729 -5.2729 1.0719 1.0719 1.4562 1.4562 1.5546 1.5546 4.6255 4.6255 4.6726 4.6726 5.2733 5.2733 7.7461 7.7461 8.7078 8.7078 8.8380 8.8380 9.7801 9.7801 k = 0.3171 0.3171-0.0000 ( 6578 PWs) bands (ev): -21.8672 -21.8672 -21.8143 -21.8143 -21.8004 -21.8004 -10.3283 -10.3283 -9.5911 -9.5911 -6.7269 -6.7269 -6.6477 -6.6477 -6.5001 -6.5001 -5.9735 -5.9735 -5.9106 -5.9106 -5.7569 -5.7569 -5.5969 -5.5969 -5.3300 -5.3300 -5.2774 -5.2774 1.0750 1.0750 1.4607 1.4607 1.5608 1.5608 4.6561 4.6561 4.7077 4.7077 5.2799 5.2799 7.6461 7.6461 8.6418 8.6418 8.7626 8.7626 9.7263 9.7263 k = 0.3049 0.3049-0.0000 ( 6576 PWs) bands (ev): -21.8701 -21.8701 -21.8129 -21.8129 -21.7992 -21.7992 -10.3282 -10.3282 -9.5796 -9.5796 -6.7284 -6.7284 -6.6489 -6.6489 -6.5037 -6.5037 -5.9715 -5.9715 -5.9123 -5.9123 -5.7621 -5.7621 -5.6020 -5.6020 -5.3340 -5.3340 -5.2816 -5.2816 1.0786 1.0786 1.4660 1.4660 1.5673 1.5673 4.6880 4.6880 4.7440 4.7440 5.2867 5.2867 7.5467 7.5467 8.5741 8.5741 8.6860 8.6860 9.6720 9.6720 k = 0.2927 0.2927-0.0000 ( 6582 PWs) bands (ev): -21.8729 -21.8729 -21.8114 -21.8114 -21.7981 -21.7981 -10.3281 -10.3281 -9.5678 -9.5678 -6.7300 -6.7300 -6.6507 -6.6507 -6.5070 -6.5070 -5.9694 -5.9694 -5.9141 -5.9141 -5.7670 -5.7670 -5.6084 -5.6084 -5.3373 -5.3373 -5.2855 -5.2855 1.0830 1.0830 1.4720 1.4720 1.5741 1.5741 4.7211 4.7211 4.7813 4.7813 5.2938 5.2938 7.4480 7.4480 8.5056 8.5056 8.6088 8.6088 9.6175 9.6175 k = 0.2805 0.2805-0.0000 ( 6580 PWs) bands (ev): -21.8757 -21.8757 -21.8099 -21.8099 -21.7970 -21.7970 -10.3279 -10.3279 -9.5556 -9.5556 -6.7319 -6.7319 -6.6533 -6.6533 -6.5100 -6.5100 -5.9672 -5.9672 -5.9162 -5.9162 -5.7715 -5.7715 -5.6159 -5.6159 -5.3398 -5.3398 -5.2893 -5.2893 1.0880 1.0880 1.4789 1.4789 1.5811 1.5811 4.7553 4.7553 4.8194 4.8194 5.3011 5.3011 7.3502 7.3502 8.4370 8.4370 8.5315 8.5315 9.5631 9.5631 k = 0.2683 0.2683-0.0000 ( 6588 PWs) bands (ev): -21.8784 -21.8784 -21.8084 -21.8084 -21.7960 -21.7960 -10.3277 -10.3277 -9.5431 -9.5431 -6.7339 -6.7339 -6.6567 -6.6567 -6.5128 -6.5128 -5.9649 -5.9649 -5.9183 -5.9183 -5.7756 -5.7756 -5.6245 -5.6245 -5.3415 -5.3415 -5.2927 -5.2927 1.0937 1.0937 1.4866 1.4866 1.5884 1.5884 4.7903 4.7903 4.8580 4.8580 5.3085 5.3085 7.2536 7.2536 8.3687 8.3687 8.4546 8.4546 9.5093 9.5093 k = 0.2561 0.2561-0.0000 ( 6576 PWs) bands (ev): -21.8811 -21.8811 -21.8069 -21.8069 -21.7950 -21.7950 -10.3274 -10.3274 -9.5305 -9.5305 -6.7362 -6.7362 -6.6609 -6.6609 -6.5152 -6.5152 -5.9627 -5.9627 -5.9206 -5.9206 -5.7793 -5.7793 -5.6340 -5.6340 -5.3425 -5.3425 -5.2959 -5.2959 1.1002 1.1002 1.4950 1.4950 1.5959 1.5959 4.8261 4.8261 4.8969 4.8969 5.3161 5.3161 7.1582 7.1582 8.3011 8.3011 8.3785 8.3785 9.4562 9.4562 k = 0.2439 0.2439-0.0000 ( 6596 PWs) bands (ev): -21.8838 -21.8838 -21.8053 -21.8053 -21.7941 -21.7941 -10.3271 -10.3271 -9.5177 -9.5177 -6.7386 -6.7386 -6.6659 -6.6659 -6.5173 -6.5173 -5.9605 -5.9605 -5.9230 -5.9230 -5.7825 -5.7825 -5.6443 -5.6443 -5.3428 -5.3428 -5.2989 -5.2989 1.1074 1.1074 1.5042 1.5042 1.6034 1.6034 4.8625 4.8625 4.9359 4.9359 5.3237 5.3237 7.0643 7.0643 8.2345 8.2345 8.3035 8.3035 9.4041 9.4041 k = 0.2317 0.2317-0.0000 ( 6596 PWs) bands (ev): -21.8864 -21.8864 -21.8038 -21.8038 -21.7932 -21.7932 -10.3267 -10.3267 -9.5049 -9.5049 -6.7412 -6.7412 -6.6717 -6.6717 -6.5191 -6.5191 -5.9584 -5.9584 -5.9254 -5.9254 -5.7852 -5.7852 -5.6552 -5.6552 -5.3425 -5.3425 -5.3016 -5.3016 1.1153 1.1153 1.5142 1.5142 1.6111 1.6111 4.8993 4.8993 4.9748 4.9748 5.3314 5.3314 6.9721 6.9721 8.1693 8.1693 8.2301 8.2301 9.3533 9.3533 k = 0.2195 0.2195-0.0000 ( 6604 PWs) bands (ev): -21.8889 -21.8889 -21.8022 -21.8022 -21.7924 -21.7924 -10.3263 -10.3263 -9.4920 -9.4920 -6.7440 -6.7440 -6.6781 -6.6781 -6.5205 -6.5205 -5.9565 -5.9565 -5.9278 -5.9278 -5.7874 -5.7874 -5.6664 -5.6664 -5.3417 -5.3417 -5.3040 -5.3040 1.1238 1.1238 1.5249 1.5249 1.6188 1.6188 4.9363 4.9363 5.0133 5.0133 5.3391 5.3391 6.8817 6.8817 8.1056 8.1056 8.1586 8.1586 9.3039 9.3039 k = 0.2073 0.2073-0.0000 ( 6593 PWs) bands (ev): -21.8914 -21.8914 -21.8007 -21.8007 -21.7917 -21.7917 -10.3259 -10.3259 -9.4793 -9.4793 -6.7468 -6.7468 -6.6851 -6.6851 -6.5218 -6.5218 -5.9547 -5.9547 -5.9303 -5.9303 -5.7892 -5.7892 -5.6779 -5.6779 -5.3405 -5.3405 -5.3061 -5.3061 1.1328 1.1328 1.5362 1.5362 1.6265 1.6265 4.9734 4.9734 5.0512 5.0512 5.3467 5.3467 6.7934 6.7934 8.0436 8.0436 8.0893 8.0893 9.2562 9.2562 k = 0.1951 0.1951-0.0000 ( 6595 PWs) bands (ev): -21.8937 -21.8937 -21.7993 -21.7993 -21.7910 -21.7910 -10.3254 -10.3254 -9.4668 -9.4668 -6.7497 -6.7497 -6.6925 -6.6925 -6.5228 -6.5228 -5.9531 -5.9531 -5.9327 -5.9327 -5.7905 -5.7905 -5.6894 -5.6894 -5.3390 -5.3390 -5.3080 -5.3080 1.1423 1.1423 1.5481 1.5481 1.6341 1.6341 5.0104 5.0104 5.0884 5.0884 5.3542 5.3542 6.7073 6.7073 7.9836 7.9836 8.0225 8.0225 9.2104 9.2104 k = 0.1829 0.1829-0.0000 ( 6599 PWs) bands (ev): -21.8960 -21.8960 -21.7978 -21.7978 -21.7903 -21.7903 -10.3249 -10.3249 -9.4545 -9.4545 -6.7526 -6.7526 -6.7003 -6.7003 -6.5237 -6.5237 -5.9518 -5.9518 -5.9350 -5.9350 -5.7913 -5.7913 -5.7007 -5.7007 -5.3373 -5.3373 -5.3097 -5.3097 1.1521 1.1521 1.5606 1.5606 1.6416 1.6416 5.0471 5.0471 5.1245 5.1245 5.3616 5.3616 6.6237 6.6237 7.9258 7.9258 7.9583 7.9583 9.1665 9.1665 k = 0.1707 0.1707-0.0000 ( 6601 PWs) bands (ev): -21.8982 -21.8982 -21.7964 -21.7964 -21.7897 -21.7897 -10.3244 -10.3244 -9.4425 -9.4425 -6.7556 -6.7556 -6.7083 -6.7083 -6.5244 -6.5244 -5.9508 -5.9508 -5.9372 -5.9372 -5.7917 -5.7917 -5.7118 -5.7118 -5.3354 -5.3354 -5.3111 -5.3111 1.1621 1.1621 1.5735 1.5735 1.6489 1.6489 5.0833 5.0833 5.1594 5.1594 5.3688 5.3688 6.5428 6.5428 7.8703 7.8703 7.8972 7.8972 9.1248 9.1248 k = 0.1585 0.1585-0.0000 ( 6601 PWs) bands (ev): -21.9002 -21.9002 -21.7951 -21.7951 -21.7892 -21.7892 -10.3239 -10.3239 -9.4309 -9.4309 -6.7586 -6.7586 -6.7164 -6.7164 -6.5252 -6.5252 -5.9500 -5.9500 -5.9393 -5.9393 -5.7918 -5.7918 -5.7225 -5.7225 -5.3334 -5.3334 -5.3123 -5.3123 1.1722 1.1722 1.5867 1.5867 1.6561 1.6561 5.1190 5.1190 5.1930 5.1930 5.3758 5.3758 6.4649 6.4649 7.8174 7.8174 7.8392 7.8392 9.0855 9.0855 k = 0.1463 0.1463-0.0000 ( 6599 PWs) bands (ev): -21.9021 -21.9021 -21.7938 -21.7938 -21.7887 -21.7887 -10.3234 -10.3234 -9.4199 -9.4199 -6.7615 -6.7615 -6.7245 -6.7245 -6.5258 -6.5258 -5.9496 -5.9496 -5.9412 -5.9412 -5.7915 -5.7915 -5.7327 -5.7327 -5.3314 -5.3314 -5.3133 -5.3133 1.1822 1.1822 1.6001 1.6001 1.6629 1.6629 5.1538 5.1538 5.2249 5.2249 5.3825 5.3825 6.3901 6.3901 7.7673 7.7673 7.7847 7.7847 9.0486 9.0486 k = 0.1341 0.1341-0.0000 ( 6597 PWs) bands (ev): -21.9039 -21.9039 -21.7926 -21.7926 -21.7882 -21.7882 -10.3229 -10.3229 -9.4093 -9.4093 -6.7643 -6.7643 -6.7323 -6.7323 -6.5264 -6.5264 -5.9493 -5.9493 -5.9430 -5.9430 -5.7910 -5.7910 -5.7423 -5.7423 -5.3294 -5.3294 -5.3141 -5.3141 1.1920 1.1920 1.6136 1.6136 1.6694 1.6694 5.1877 5.1877 5.2550 5.2550 5.3889 5.3889 6.3188 6.3188 7.7201 7.7201 7.7337 7.7337 9.0142 9.0142 k = 0.1220 0.1220-0.0000 ( 6589 PWs) bands (ev): -21.9056 -21.9056 -21.7915 -21.7915 -21.7878 -21.7878 -10.3224 -10.3224 -9.3994 -9.3994 -6.7670 -6.7670 -6.7400 -6.7400 -6.5271 -6.5271 -5.9494 -5.9494 -5.9447 -5.9447 -5.7902 -5.7902 -5.7512 -5.7512 -5.3274 -5.3274 -5.3148 -5.3148 1.2014 1.2014 1.6269 1.6269 1.6756 1.6756 5.2205 5.2205 5.2831 5.2831 5.3949 5.3949 6.2512 6.2512 7.6761 7.6761 7.6866 7.6866 8.9825 8.9825 k = 0.1098 0.1098-0.0000 ( 6583 PWs) bands (ev): -21.9071 -21.9071 -21.7905 -21.7905 -21.7874 -21.7874 -10.3219 -10.3219 -9.3903 -9.3903 -6.7696 -6.7696 -6.7472 -6.7472 -6.5277 -6.5277 -5.9496 -5.9496 -5.9462 -5.9462 -5.7893 -5.7893 -5.7593 -5.7593 -5.3255 -5.3255 -5.3153 -5.3153 1.2103 1.2103 1.6399 1.6399 1.6813 1.6813 5.2521 5.2521 5.3091 5.3091 5.4005 5.4005 6.1876 6.1876 7.6356 7.6356 7.6434 7.6434 8.9535 8.9535 k = 0.0976 0.0976-0.0000 ( 6591 PWs) bands (ev): -21.9085 -21.9085 -21.7895 -21.7895 -21.7871 -21.7871 -10.3214 -10.3214 -9.3818 -9.3818 -6.7720 -6.7720 -6.7539 -6.7539 -6.5282 -6.5282 -5.9499 -5.9499 -5.9475 -5.9475 -5.7883 -5.7883 -5.7667 -5.7667 -5.3238 -5.3238 -5.3157 -5.3157 1.2186 1.2186 1.6524 1.6524 1.6866 1.6866 5.2821 5.2821 5.3329 5.3329 5.4056 5.4056 6.1283 6.1283 7.5986 7.5986 7.6043 7.6043 8.9273 8.9273 k = 0.0854 0.0854-0.0000 ( 6581 PWs) bands (ev): -21.9097 -21.9097 -21.7887 -21.7887 -21.7868 -21.7868 -10.3210 -10.3210 -9.3743 -9.3743 -6.7741 -6.7741 -6.7601 -6.7601 -6.5288 -6.5288 -5.9504 -5.9504 -5.9487 -5.9487 -5.7873 -5.7873 -5.7732 -5.7732 -5.3221 -5.3221 -5.3160 -5.3160 1.2262 1.2262 1.6641 1.6641 1.6914 1.6914 5.3105 5.3105 5.3541 5.3541 5.4102 5.4102 6.0736 6.0736 7.5654 7.5654 7.5695 7.5695 8.9041 8.9041 k = 0.0732 0.0732-0.0000 ( 6589 PWs) bands (ev): -21.9108 -21.9108 -21.7879 -21.7879 -21.7865 -21.7865 -10.3206 -10.3206 -9.3676 -9.3676 -6.7761 -6.7761 -6.7656 -6.7656 -6.5293 -6.5293 -5.9509 -5.9509 -5.9498 -5.9498 -5.7863 -5.7863 -5.7789 -5.7789 -5.3207 -5.3207 -5.3162 -5.3162 1.2329 1.2329 1.6748 1.6748 1.6956 1.6956 5.3370 5.3370 5.3729 5.3729 5.4144 5.4144 6.0241 6.0241 7.5362 7.5362 7.5390 7.5390 8.8838 8.8838 k = 0.0610 0.0610-0.0000 ( 6599 PWs) bands (ev): -21.9117 -21.9117 -21.7873 -21.7873 -21.7863 -21.7863 -10.3203 -10.3203 -9.3618 -9.3618 -6.7778 -6.7778 -6.7704 -6.7704 -6.5298 -6.5298 -5.9515 -5.9515 -5.9507 -5.9507 -5.7855 -5.7855 -5.7836 -5.7836 -5.3195 -5.3195 -5.3163 -5.3163 1.2387 1.2387 1.6844 1.6844 1.6993 1.6993 5.3612 5.3612 5.3889 5.3889 5.4179 5.4179 5.9800 5.9800 7.5112 7.5112 7.5130 7.5130 8.8665 8.8666 k = 0.0488 0.0488-0.0000 ( 6605 PWs) bands (ev): -21.9125 -21.9125 -21.7868 -21.7868 -21.7861 -21.7861 -10.3200 -10.3200 -9.3570 -9.3570 -6.7792 -6.7792 -6.7745 -6.7745 -6.5302 -6.5302 -5.9519 -5.9519 -5.9514 -5.9514 -5.7877 -5.7877 -5.7845 -5.7845 -5.3184 -5.3184 -5.3164 -5.3164 1.2435 1.2435 1.6925 1.6925 1.7023 1.7023 5.3825 5.3825 5.4022 5.4022 5.4209 5.4209 5.9422 5.9422 7.4905 7.4905 7.4916 7.4916 8.8522 8.8523 k = 0.0366 0.0366-0.0000 ( 6617 PWs) bands (ev): -21.9131 -21.9131 -21.7864 -21.7864 -21.7860 -21.7860 -10.3198 -10.3198 -9.3533 -9.3533 -6.7803 -6.7803 -6.7776 -6.7776 -6.5305 -6.5305 -5.9523 -5.9523 -5.9521 -5.9521 -5.7907 -5.7907 -5.7839 -5.7839 -5.3176 -5.3176 -5.3165 -5.3165 1.2474 1.2474 1.6990 1.6990 1.7047 1.7047 5.4005 5.4005 5.4126 5.4126 5.4232 5.4232 5.9113 5.9113 7.4743 7.4743 7.4749 7.4749 8.8409 8.8411 k = 0.0244 0.0244-0.0000 ( 6619 PWs) bands (ev): -21.9135 -21.9135 -21.7861 -21.7861 -21.7859 -21.7859 -10.3196 -10.3196 -9.3506 -9.3506 -6.7811 -6.7811 -6.7799 -6.7799 -6.5308 -6.5308 -5.9526 -5.9526 -5.9525 -5.9525 -5.7929 -5.7929 -5.7834 -5.7834 -5.3170 -5.3170 -5.3165 -5.3165 1.2501 1.2501 1.7038 1.7038 1.7064 1.7064 5.4141 5.4141 5.4200 5.4200 5.4251 5.4251 5.8883 5.8883 7.4627 7.4627 7.4629 7.4629 8.8324 8.8324 k = 0.0122 0.0122-0.0000 ( 6619 PWs) bands (ev): -21.9138 -21.9138 -21.7859 -21.7859 -21.7859 -21.7859 -10.3195 -10.3195 -9.3489 -9.3489 -6.7816 -6.7816 -6.7813 -6.7813 -6.5309 -6.5309 -5.9528 -5.9528 -5.9528 -5.9528 -5.7942 -5.7942 -5.7831 -5.7831 -5.3166 -5.3166 -5.3165 -5.3165 1.2518 1.2518 1.7068 1.7068 1.7074 1.7074 5.4226 5.4226 5.4241 5.4241 5.4268 5.4268 5.8740 5.8740 7.4556 7.4556 7.4557 7.4557 8.8265 8.8267 k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev): -21.9138 -21.9138 -21.7858 -21.7858 -21.7858 -21.7858 -10.3195 -10.3195 -9.3484 -9.3484 -6.7818 -6.7818 -6.7818 -6.7818 -6.5310 -6.5310 -5.9529 -5.9529 -5.9529 -5.9529 -5.7946 -5.7946 -5.7830 -5.7830 -5.3165 -5.3165 -5.3165 -5.3165 1.2524 1.2524 1.7078 1.7078 1.7078 1.7078 5.4252 5.4252 5.4252 5.4252 5.4280 5.4280 5.8691 5.8691 7.4533 7.4533 7.4533 7.4533 8.8243 8.8245 k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev): -21.9138 -21.9138 -21.7858 -21.7858 -21.7858 -21.7858 -10.3195 -10.3195 -9.3484 -9.3484 -6.7818 -6.7818 -6.7818 -6.7818 -6.5310 -6.5310 -5.9529 -5.9529 -5.9529 -5.9529 -5.7946 -5.7946 -5.7830 -5.7830 -5.3165 -5.3165 -5.3165 -5.3165 1.2524 1.2524 1.7078 1.7078 1.7078 1.7078 5.4252 5.4252 5.4252 5.4252 5.4280 5.4280 5.8691 5.8691 7.4533 7.4533 7.4533 7.4533 8.8243 8.8244 k = 0.0100 0.0100 0.0100 ( 6619 PWs) bands (ev): -21.9137 -21.9137 -21.7859 -21.7859 -21.7859 -21.7859 -10.3195 -10.3195 -9.3490 -9.3490 -6.7816 -6.7816 -6.7814 -6.7814 -6.5309 -6.5309 -5.9528 -5.9528 -5.9528 -5.9528 -5.7942 -5.7942 -5.7831 -5.7831 -5.3166 -5.3166 -5.3166 -5.3166 1.2518 1.2518 1.7068 1.7068 1.7074 1.7074 5.4229 5.4229 5.4240 5.4240 5.4265 5.4265 5.8740 5.8740 7.4557 7.4557 7.4557 7.4557 8.8265 8.8267 k = 0.0200 0.0200 0.0200 ( 6619 PWs) bands (ev): -21.9135 -21.9135 -21.7860 -21.7860 -21.7860 -21.7860 -10.3196 -10.3196 -9.3506 -9.3506 -6.7810 -6.7810 -6.7801 -6.7801 -6.5308 -6.5308 -5.9526 -5.9526 -5.9525 -5.9525 -5.7929 -5.7929 -5.7834 -5.7834 -5.3168 -5.3168 -5.3167 -5.3167 1.2501 1.2501 1.7040 1.7040 1.7062 1.7062 5.4155 5.4155 5.4207 5.4207 5.4228 5.4228 5.8885 5.8885 7.4628 7.4628 7.4630 7.4630 8.8329 8.8331 k = 0.0300 0.0300 0.0300 ( 6613 PWs) bands (ev): -21.9131 -21.9131 -21.7862 -21.7862 -21.7862 -21.7862 -10.3198 -10.3198 -9.3533 -9.3533 -6.7800 -6.7800 -6.7780 -6.7780 -6.5305 -6.5305 -5.9523 -5.9523 -5.9520 -5.9520 -5.7907 -5.7907 -5.7839 -5.7839 -5.3171 -5.3171 -5.3169 -5.3169 1.2473 1.2473 1.6993 1.6993 1.7043 1.7043 5.4036 5.4036 5.4151 5.4151 5.4171 5.4171 5.9118 5.9118 7.4746 7.4746 7.4750 7.4750 8.8432 8.8433 k = 0.0400 0.0400 0.0400 ( 6601 PWs) bands (ev): -21.9125 -21.9125 -21.7865 -21.7865 -21.7865 -21.7865 -10.3200 -10.3200 -9.3571 -9.3571 -6.7786 -6.7786 -6.7750 -6.7750 -6.5302 -6.5302 -5.9520 -5.9520 -5.9513 -5.9513 -5.7876 -5.7876 -5.7845 -5.7845 -5.3176 -5.3176 -5.3173 -5.3173 1.2435 1.2435 1.6929 1.6929 1.7017 1.7017 5.3881 5.3881 5.4073 5.4073 5.4092 5.4092 5.9430 5.9430 7.4910 7.4910 7.4918 7.4918 8.8572 8.8591 k = 0.0500 0.0500 0.0500 ( 6589 PWs) bands (ev): -21.9117 -21.9117 -21.7868 -21.7868 -21.7868 -21.7868 -10.3203 -10.3203 -9.3620 -9.3620 -6.7768 -6.7768 -6.7713 -6.7713 -6.5298 -6.5298 -5.9516 -5.9516 -5.9504 -5.9504 -5.7854 -5.7854 -5.7836 -5.7836 -5.3182 -5.3182 -5.3177 -5.3177 1.2386 1.2386 1.6850 1.6850 1.6984 1.6984 5.3698 5.3698 5.3973 5.3973 5.3991 5.3991 5.9813 5.9813 7.5121 7.5121 7.5132 7.5132 8.8755 8.8771 k = 0.0600 0.0600 0.0600 ( 6592 PWs) bands (ev): -21.9108 -21.9108 -21.7872 -21.7872 -21.7872 -21.7872 -10.3206 -10.3206 -9.3679 -9.3679 -6.7747 -6.7747 -6.7668 -6.7668 -6.5293 -6.5293 -5.9512 -5.9512 -5.9493 -5.9493 -5.7861 -5.7861 -5.7788 -5.7788 -5.3188 -5.3188 -5.3181 -5.3181 1.2328 1.2328 1.6756 1.6756 1.6945 1.6945 5.3492 5.3492 5.3852 5.3852 5.3869 5.3869 6.0259 6.0259 7.5375 7.5375 7.5392 7.5392 8.8965 8.8966 k = 0.0700 0.0700 0.0700 ( 6595 PWs) bands (ev): -21.9097 -21.9097 -21.7877 -21.7877 -21.7877 -21.7877 -10.3210 -10.3210 -9.3747 -9.3747 -6.7723 -6.7723 -6.7616 -6.7616 -6.5288 -6.5288 -5.9510 -5.9510 -5.9480 -5.9480 -5.7870 -5.7870 -5.7731 -5.7731 -5.3196 -5.3196 -5.3186 -5.3186 1.2261 1.2261 1.6651 1.6651 1.6899 1.6899 5.3268 5.3268 5.3711 5.3711 5.3726 5.3726 6.0761 6.0761 7.5674 7.5674 7.5696 7.5696 8.9219 8.9220 k = 0.0800 0.0800 0.0800 ( 6604 PWs) bands (ev): -21.9085 -21.9085 -21.7883 -21.7883 -21.7883 -21.7883 -10.3214 -10.3214 -9.3826 -9.3826 -6.7697 -6.7697 -6.7558 -6.7558 -6.5282 -6.5282 -5.9509 -5.9509 -5.9463 -5.9463 -5.7878 -5.7878 -5.7666 -5.7666 -5.3204 -5.3204 -5.3192 -5.3192 1.2186 1.2186 1.6536 1.6536 1.6849 1.6849 5.3029 5.3029 5.3548 5.3548 5.3562 5.3562 6.1315 6.1315 7.6013 7.6013 7.6042 7.6042 8.9518 8.9532 k = 0.0900 0.0900 0.0900 ( 6586 PWs) bands (ev): -21.9071 -21.9071 -21.7890 -21.7890 -21.7890 -21.7890 -10.3219 -10.3219 -9.3913 -9.3913 -6.7669 -6.7669 -6.7494 -6.7494 -6.5276 -6.5276 -5.9511 -5.9511 -5.9444 -5.9444 -5.7884 -5.7884 -5.7592 -5.7592 -5.3212 -5.3212 -5.3197 -5.3197 1.2104 1.2104 1.6413 1.6413 1.6794 1.6794 5.2778 5.2778 5.3367 5.3367 5.3378 5.3378 6.1915 6.1915 7.6394 7.6394 7.6429 7.6429 8.9837 8.9842 k = 0.1000 0.1000 0.1000 ( 6586 PWs) bands (ev): -21.9055 -21.9055 -21.7897 -21.7897 -21.7897 -21.7897 -10.3223 -10.3223 -9.4009 -9.4009 -6.7639 -6.7639 -6.7426 -6.7426 -6.5269 -6.5269 -5.9516 -5.9516 -5.9421 -5.9421 -5.7888 -5.7888 -5.7509 -5.7509 -5.3221 -5.3221 -5.3203 -5.3203 1.2016 1.2016 1.6285 1.6285 1.6735 1.6735 5.2516 5.2516 5.3166 5.3166 5.3176 5.3176 6.2557 6.2557 7.6812 7.6812 7.6855 7.6855 9.0197 9.0215 k = 0.1100 0.1100 0.1100 ( 6592 PWs) bands (ev): -21.9038 -21.9038 -21.7904 -21.7904 -21.7904 -21.7904 -10.3228 -10.3228 -9.4113 -9.4113 -6.7608 -6.7608 -6.7353 -6.7353 -6.5262 -6.5262 -5.9526 -5.9526 -5.9394 -5.9394 -5.7889 -5.7889 -5.7418 -5.7418 -5.3229 -5.3229 -5.3209 -5.3209 1.1923 1.1923 1.6155 1.6155 1.6674 1.6674 5.2243 5.2243 5.2947 5.2947 5.2954 5.2954 6.3239 6.3239 7.7267 7.7267 7.7318 7.7318 9.0592 9.0609 k = 0.1200 0.1200 0.1200 ( 6589 PWs) bands (ev): -21.9020 -21.9020 -21.7913 -21.7913 -21.7913 -21.7913 -10.3233 -10.3233 -9.4225 -9.4225 -6.7576 -6.7576 -6.7278 -6.7278 -6.5254 -6.5254 -5.9541 -5.9541 -5.9364 -5.9364 -5.7885 -5.7885 -5.7319 -5.7319 -5.3236 -5.3236 -5.3214 -5.3214 1.1827 1.1827 1.6023 1.6023 1.6610 1.6610 5.1960 5.1960 5.2710 5.2710 5.2715 5.2715 6.3956 6.3956 7.7757 7.7757 7.7816 7.7816 9.1018 9.1033 k = 0.1300 0.1300 0.1300 ( 6592 PWs) bands (ev): -21.9001 -21.9001 -21.7922 -21.7922 -21.7922 -21.7922 -10.3238 -10.3238 -9.4343 -9.4343 -6.7545 -6.7545 -6.7201 -6.7201 -6.5244 -6.5244 -5.9562 -5.9562 -5.9330 -5.9330 -5.7878 -5.7878 -5.7212 -5.7212 -5.3243 -5.3243 -5.3219 -5.3219 1.1728 1.1728 1.5892 1.5892 1.6544 1.6544 5.1669 5.1669 5.2457 5.2457 5.2459 5.2459 6.4704 6.4704 7.8279 7.8279 7.8347 7.8347 9.1473 9.1482 k = 0.1400 0.1400 0.1400 ( 6586 PWs) bands (ev): -21.8980 -21.8980 -21.7931 -21.7931 -21.7931 -21.7931 -10.3242 -10.3242 -9.4469 -9.4469 -6.7514 -6.7514 -6.7125 -6.7125 -6.5233 -6.5233 -5.9591 -5.9591 -5.9291 -5.9291 -5.7865 -5.7865 -5.7097 -5.7097 -5.3248 -5.3248 -5.3223 -5.3223 1.1630 1.1630 1.5764 1.5764 1.6478 1.6478 5.1369 5.1369 5.2187 5.2187 5.2188 5.2188 6.5482 6.5482 7.8830 7.8830 7.8908 7.8908 9.1955 9.1957 k = 0.1500 0.1500 0.1500 ( 6592 PWs) bands (ev): -21.8958 -21.8958 -21.7941 -21.7941 -21.7941 -21.7941 -10.3246 -10.3246 -9.4600 -9.4600 -6.7485 -6.7485 -6.7049 -6.7049 -6.5220 -6.5220 -5.9626 -5.9626 -5.9248 -5.9248 -5.7846 -5.7846 -5.6975 -5.6975 -5.3252 -5.3252 -5.3227 -5.3227 1.1532 1.1532 1.5640 1.5640 1.6412 1.6412 5.1062 5.1062 5.1900 5.1900 5.1904 5.1904 6.6284 6.6284 7.9409 7.9409 7.9496 7.9496 9.2464 9.2473 k = 0.1600 0.1600 0.1600 ( 6580 PWs) bands (ev): -21.8936 -21.8936 -21.7951 -21.7951 -21.7951 -21.7951 -10.3250 -10.3250 -9.4736 -9.4736 -6.7457 -6.7457 -6.6977 -6.6977 -6.5202 -6.5202 -5.9669 -5.9669 -5.9199 -5.9199 -5.7823 -5.7823 -5.6845 -5.6845 -5.3254 -5.3254 -5.3229 -5.3229 1.1436 1.1436 1.5523 1.5523 1.6347 1.6347 5.0747 5.0747 5.1599 5.1599 5.1607 5.1607 6.7108 6.7108 8.0013 8.0013 8.0110 8.0110 9.2989 9.2992 k = 0.1700 0.1700 0.1700 ( 6580 PWs) bands (ev): -21.8912 -21.8912 -21.7962 -21.7962 -21.7962 -21.7962 -10.3254 -10.3254 -9.4877 -9.4877 -6.7432 -6.7432 -6.6911 -6.6911 -6.5181 -6.5181 -5.9720 -5.9720 -5.9146 -5.9146 -5.7794 -5.7794 -5.6709 -5.6709 -5.3253 -5.3253 -5.3230 -5.3230 1.1345 1.1345 1.5412 1.5412 1.6283 1.6283 5.0426 5.0426 5.1286 5.1286 5.1297 5.1297 6.7950 6.7950 8.0640 8.0640 8.0746 8.0746 9.3531 9.3532 k = 0.1800 0.1800 0.1800 ( 6583 PWs) bands (ev): -21.8887 -21.8887 -21.7973 -21.7973 -21.7973 -21.7973 -10.3256 -10.3256 -9.5022 -9.5022 -6.7410 -6.7410 -6.6851 -6.6851 -6.5153 -6.5153 -5.9777 -5.9777 -5.9087 -5.9087 -5.7760 -5.7760 -5.6567 -5.6567 -5.3249 -5.3249 -5.3230 -5.3230 1.1259 1.1259 1.5309 1.5309 1.6222 1.6222 5.0100 5.0100 5.0960 5.0960 5.0975 5.0975 6.8806 6.8806 8.1285 8.1285 8.1402 8.1402 9.4081 9.4085 k = 0.1900 0.1900 0.1900 ( 6595 PWs) bands (ev): -21.8862 -21.8862 -21.7985 -21.7985 -21.7985 -21.7985 -10.3259 -10.3259 -9.5171 -9.5171 -6.7390 -6.7390 -6.6800 -6.6800 -6.5118 -6.5118 -5.9842 -5.9842 -5.9022 -5.9022 -5.7721 -5.7721 -5.6419 -5.6419 -5.3243 -5.3243 -5.3228 -5.3228 1.1179 1.1179 1.5215 1.5215 1.6163 1.6163 4.9768 4.9768 5.0624 5.0624 5.0643 5.0643 6.9672 6.9672 8.1945 8.1945 8.2073 8.2073 9.4636 9.4638 k = 0.2000 0.2000 0.2000 ( 6589 PWs) bands (ev): -21.8836 -21.8836 -21.7997 -21.7997 -21.7997 -21.7997 -10.3260 -10.3260 -9.5322 -9.5322 -6.7375 -6.7375 -6.6761 -6.6761 -6.5075 -6.5075 -5.9914 -5.9914 -5.8953 -5.8953 -5.7679 -5.7679 -5.6265 -5.6265 -5.3232 -5.3232 -5.3224 -5.3224 1.1107 1.1107 1.5131 1.5131 1.6107 1.6107 4.9432 4.9432 5.0278 5.0278 5.0302 5.0302 7.0546 7.0546 8.2618 8.2618 8.2757 8.2757 9.5185 9.5186 k = 0.2100 0.2100 0.2100 ( 6595 PWs) bands (ev): -21.8810 -21.8810 -21.8009 -21.8009 -21.8009 -21.8009 -10.3261 -10.3261 -9.5475 -9.5475 -6.7364 -6.7364 -6.6732 -6.6732 -6.5023 -6.5023 -5.9991 -5.9991 -5.8878 -5.8878 -5.7634 -5.7634 -5.6107 -5.6107 -5.3219 -5.3219 -5.3218 -5.3218 1.1044 1.1044 1.5057 1.5057 1.6055 1.6055 4.9094 4.9094 4.9924 4.9924 4.9953 4.9953 7.1422 7.1422 8.3299 8.3299 8.3449 8.3449 9.5719 9.5720 k = 0.2200 0.2200 0.2200 ( 6580 PWs) bands (ev): -21.8783 -21.8783 -21.8021 -21.8021 -21.8021 -21.8021 -10.3261 -10.3261 -9.5630 -9.5630 -6.7356 -6.7356 -6.6717 -6.6717 -6.4962 -6.4962 -6.0074 -6.0074 -5.8798 -5.8798 -5.7586 -5.7586 -5.5944 -5.5944 -5.3211 -5.3211 -5.3200 -5.3200 1.0991 1.0991 1.4993 1.4993 1.6008 1.6008 4.8752 4.8752 4.9563 4.9563 4.9596 4.9596 7.2296 7.2296 8.3983 8.3983 8.4144 8.4144 9.6227 9.6229 k = 0.2300 0.2300 0.2300 ( 6577 PWs) bands (ev): -21.8755 -21.8755 -21.8033 -21.8033 -21.8033 -21.8033 -10.3260 -10.3260 -9.5785 -9.5785 -6.7353 -6.7353 -6.6714 -6.6714 -6.4893 -6.4893 -6.0161 -6.0161 -5.8713 -5.8713 -5.7537 -5.7537 -5.5778 -5.5778 -5.3202 -5.3202 -5.3178 -5.3178 1.0948 1.0948 1.4940 1.4940 1.5965 1.5965 4.8410 4.8410 4.9196 4.9196 4.9235 4.9235 7.3165 7.3165 8.4665 8.4665 8.4837 8.4837 9.6694 9.6701 k = 0.2400 0.2400 0.2400 ( 6577 PWs) bands (ev): -21.8728 -21.8728 -21.8046 -21.8046 -21.8046 -21.8046 -10.3258 -10.3258 -9.5941 -9.5941 -6.7355 -6.7355 -6.6723 -6.6723 -6.4816 -6.4816 -6.0253 -6.0253 -5.8624 -5.8624 -5.7486 -5.7486 -5.5610 -5.5610 -5.3191 -5.3191 -5.3151 -5.3151 1.0916 1.0916 1.4897 1.4897 1.5926 1.5926 4.8067 4.8067 4.8825 4.8825 4.8869 4.8869 7.4025 7.4025 8.5337 8.5337 8.5521 8.5521 9.7083 9.7083 k = 0.2500 0.2500 0.2500 ( 6571 PWs) bands (ev): -21.8700 -21.8700 -21.8058 -21.8058 -21.8058 -21.8058 -10.3255 -10.3255 -9.6097 -9.6097 -6.7360 -6.7360 -6.6743 -6.6743 -6.4732 -6.4732 -6.0349 -6.0349 -5.8531 -5.8531 -5.7436 -5.7436 -5.5438 -5.5438 -5.3177 -5.3177 -5.3120 -5.3120 1.0895 1.0895 1.4866 1.4866 1.5893 1.5893 4.7724 4.7724 4.8451 4.8451 4.8499 4.8499 7.4871 7.4871 8.5990 8.5990 8.6187 8.6187 9.7273 9.7273 k = 0.2600 0.2600 0.2600 ( 6565 PWs) bands (ev): -21.8672 -21.8672 -21.8071 -21.8071 -21.8071 -21.8071 -10.3252 -10.3252 -9.6251 -9.6251 -6.7370 -6.7370 -6.6773 -6.6773 -6.4642 -6.4642 -6.0447 -6.0447 -5.8434 -5.8434 -5.7385 -5.7385 -5.5266 -5.5266 -5.3161 -5.3161 -5.3085 -5.3085 1.0885 1.0885 1.4847 1.4847 1.5864 1.5864 4.7383 4.7383 4.8075 4.8075 4.8129 4.8129 7.5699 7.5699 8.6615 8.6615 8.6824 8.6824 9.7064 9.7064 k = 0.2700 0.2700 0.2700 ( 6571 PWs) bands (ev): -21.8645 -21.8645 -21.8083 -21.8083 -21.8083 -21.8083 -10.3247 -10.3247 -9.6404 -9.6404 -6.7384 -6.7384 -6.6812 -6.6812 -6.4548 -6.4548 -6.0548 -6.0548 -5.8335 -5.8335 -5.7335 -5.7335 -5.5093 -5.5093 -5.3143 -5.3143 -5.3045 -5.3045 1.0886 1.0886 1.4838 1.4838 1.5841 1.5841 4.7044 4.7044 4.7699 4.7699 4.7758 4.7758 7.6504 7.6504 8.7199 8.7199 8.7419 8.7419 9.6628 9.6628 k = 0.2800 0.2800 0.2800 ( 6571 PWs) bands (ev): -21.8617 -21.8617 -21.8095 -21.8095 -21.8095 -21.8095 -10.3242 -10.3242 -9.6555 -9.6555 -6.7402 -6.7402 -6.6859 -6.6859 -6.4452 -6.4452 -6.0650 -6.0650 -5.8233 -5.8233 -5.7286 -5.7286 -5.4919 -5.4919 -5.3122 -5.3122 -5.3001 -5.3001 1.0897 1.0897 1.4840 1.4840 1.5823 1.5823 4.6708 4.6708 4.7325 4.7325 4.7388 4.7388 7.7283 7.7283 8.7727 8.7727 8.7956 8.7956 9.6070 9.6070 k = 0.2900 0.2900 0.2900 ( 6566 PWs) bands (ev): -21.8590 -21.8590 -21.8107 -21.8107 -21.8107 -21.8107 -10.3236 -10.3236 -9.6703 -9.6703 -6.7423 -6.7423 -6.6912 -6.6912 -6.4354 -6.4354 -6.0753 -6.0753 -5.8130 -5.8130 -5.7239 -5.7239 -5.4747 -5.4747 -5.3100 -5.3100 -5.2954 -5.2954 1.0918 1.0918 1.4853 1.4853 1.5810 1.5810 4.6377 4.6377 4.6952 4.6952 4.7021 4.7021 7.8031 7.8031 8.8181 8.8181 8.8419 8.8419 9.5432 9.5432 k = 0.3000 0.3000 0.3000 ( 6572 PWs) bands (ev): -21.8563 -21.8563 -21.8119 -21.8119 -21.8119 -21.8119 -10.3229 -10.3229 -9.6848 -9.6848 -6.7447 -6.7447 -6.6970 -6.6970 -6.4256 -6.4256 -6.0857 -6.0857 -5.8026 -5.8026 -5.7193 -5.7193 -5.4575 -5.4575 -5.3075 -5.3075 -5.2903 -5.2903 1.0949 1.0949 1.4876 1.4876 1.5802 1.5802 4.6051 4.6051 4.6585 4.6585 4.6657 4.6657 7.8745 7.8745 8.8547 8.8547 8.8789 8.8789 9.4738 9.4738 k = 0.3100 0.3100 0.3100 ( 6566 PWs) bands (ev): -21.8537 -21.8537 -21.8131 -21.8131 -21.8131 -21.8131 -10.3221 -10.3221 -9.6989 -9.6989 -6.7474 -6.7474 -6.7032 -6.7032 -6.4158 -6.4158 -6.0960 -6.0960 -5.7922 -5.7922 -5.7149 -5.7149 -5.4407 -5.4407 -5.3049 -5.3049 -5.2848 -5.2848 1.0988 1.0988 1.4910 1.4910 1.5799 1.5799 4.5731 4.5731 4.6222 4.6222 4.6300 4.6300 7.9421 7.9421 8.8809 8.8809 8.9052 8.9052 9.4010 9.4010 k = 0.3200 0.3200 0.3200 ( 6563 PWs) bands (ev): -21.8511 -21.8511 -21.8143 -21.8143 -21.8142 -21.8142 -10.3213 -10.3213 -9.7126 -9.7126 -6.7503 -6.7503 -6.7097 -6.7097 -6.4061 -6.4061 -6.1063 -6.1063 -5.7818 -5.7818 -5.7107 -5.7107 -5.4241 -5.4241 -5.3020 -5.3020 -5.2792 -5.2792 1.1034 1.1034 1.4952 1.4952 1.5800 1.5800 4.5419 4.5419 4.5867 4.5867 4.5949 4.5949 8.0057 8.0057 8.8960 8.8960 8.9199 8.9199 9.3264 9.3264 k = 0.3300 0.3300 0.3300 ( 6557 PWs) bands (ev): -21.8487 -21.8487 -21.8154 -21.8154 -21.8154 -21.8154 -10.3204 -10.3204 -9.7258 -9.7258 -6.7534 -6.7534 -6.7164 -6.7164 -6.3967 -6.3967 -6.1165 -6.1165 -5.7716 -5.7716 -5.7067 -5.7067 -5.4079 -5.4079 -5.2990 -5.2990 -5.2733 -5.2733 1.1086 1.1086 1.5004 1.5004 1.5805 1.5805 4.5115 4.5115 4.5521 4.5521 4.5606 4.5606 8.0651 8.0651 8.9002 8.9002 8.9233 8.9233 9.2513 9.2513 k = 0.3400 0.3400 0.3400 ( 6563 PWs) bands (ev): -21.8463 -21.8463 -21.8164 -21.8164 -21.8164 -21.8164 -10.3195 -10.3195 -9.7386 -9.7386 -6.7566 -6.7566 -6.7232 -6.7232 -6.3875 -6.3875 -6.1264 -6.1264 -5.7617 -5.7617 -5.7030 -5.7030 -5.3922 -5.3922 -5.2958 -5.2958 -5.2672 -5.2672 1.1143 1.1143 1.5064 1.5064 1.5813 1.5813 4.4820 4.4820 4.5185 4.5185 4.5273 4.5273 8.1199 8.1199 8.8944 8.8944 8.9163 8.9163 9.1767 9.1767 k = 0.3500 0.3500 0.3500 ( 6575 PWs) bands (ev): -21.8439 -21.8439 -21.8175 -21.8175 -21.8175 -21.8175 -10.3185 -10.3185 -9.7507 -9.7507 -6.7600 -6.7600 -6.7300 -6.7300 -6.3788 -6.3788 -6.1360 -6.1360 -5.7520 -5.7520 -5.6995 -5.6995 -5.3770 -5.3770 -5.2926 -5.2926 -5.2611 -5.2611 1.1205 1.1205 1.5131 1.5131 1.5825 1.5825 4.4535 4.4535 4.4862 4.4862 4.4951 4.4951 8.1702 8.1702 8.8802 8.8802 8.9008 8.9008 9.1035 9.1035 k = 0.3600 0.3600 0.3600 ( 6575 PWs) bands (ev): -21.8417 -21.8417 -21.8184 -21.8184 -21.8184 -21.8184 -10.3176 -10.3176 -9.7623 -9.7623 -6.7633 -6.7633 -6.7368 -6.7368 -6.3703 -6.3703 -6.1454 -6.1454 -5.7427 -5.7427 -5.6962 -5.6962 -5.3624 -5.3624 -5.2892 -5.2892 -5.2550 -5.2550 1.1268 1.1268 1.5204 1.5204 1.5840 1.5840 4.4262 4.4262 4.4551 4.4551 4.4642 4.4642 8.2158 8.2158 8.8595 8.8595 8.8786 8.8786 9.0326 9.0326 k = 0.3700 0.3700 0.3700 ( 6572 PWs) bands (ev): -21.8396 -21.8396 -21.8194 -21.8194 -21.8194 -21.8194 -10.3166 -10.3166 -9.7733 -9.7733 -6.7667 -6.7667 -6.7435 -6.7435 -6.3624 -6.3624 -6.1543 -6.1543 -5.7339 -5.7339 -5.6932 -5.6932 -5.3486 -5.3486 -5.2858 -5.2858 -5.2488 -5.2488 1.1333 1.1333 1.5282 1.5282 1.5857 1.5857 4.4000 4.4000 4.4256 4.4256 4.4347 4.4347 8.2567 8.2567 8.8341 8.8341 8.8519 8.8519 8.9646 8.9646 k = 0.3800 0.3800 0.3800 ( 6572 PWs) bands (ev): -21.8377 -21.8377 -21.8202 -21.8202 -21.8202 -21.8202 -10.3156 -10.3156 -9.7836 -9.7836 -6.7700 -6.7700 -6.7499 -6.7499 -6.3549 -6.3549 -6.1629 -6.1629 -5.7255 -5.7255 -5.6904 -5.6904 -5.3355 -5.3355 -5.2824 -5.2824 -5.2427 -5.2427 1.1398 1.1398 1.5363 1.5363 1.5876 1.5876 4.3750 4.3750 4.3978 4.3978 4.4067 4.4067 8.2930 8.2930 8.8059 8.8059 8.8223 8.8223 8.9003 8.9003 k = 0.3900 0.3900 0.3900 ( 6575 PWs) bands (ev): -21.8358 -21.8358 -21.8211 -21.8211 -21.8211 -21.8211 -10.3147 -10.3147 -9.7931 -9.7931 -6.7732 -6.7732 -6.7561 -6.7561 -6.3479 -6.3479 -6.1709 -6.1709 -5.7176 -5.7176 -5.6879 -5.6879 -5.3233 -5.3233 -5.2791 -5.2791 -5.2368 -5.2368 1.1463 1.1463 1.5446 1.5446 1.5896 1.5896 4.3514 4.3514 4.3719 4.3719 4.3804 4.3804 8.3245 8.3245 8.7762 8.7762 8.7913 8.7913 8.8402 8.8402 k = 0.4000 0.4000 0.4000 ( 6566 PWs) bands (ev): -21.8341 -21.8341 -21.8218 -21.8218 -21.8218 -21.8218 -10.3138 -10.3138 -9.8020 -9.8020 -6.7763 -6.7763 -6.7620 -6.7620 -6.3415 -6.3415 -6.1784 -6.1784 -5.7103 -5.7103 -5.6855 -5.6855 -5.3120 -5.3120 -5.2758 -5.2758 -5.2311 -5.2311 1.1525 1.1525 1.5530 1.5530 1.5916 1.5916 4.3292 4.3292 4.3480 4.3480 4.3559 4.3559 8.3513 8.3513 8.7462 8.7462 8.7603 8.7603 8.7850 8.7850 k = 0.4100 0.4100 0.4100 ( 6593 PWs) bands (ev): -21.8325 -21.8325 -21.8225 -21.8225 -21.8225 -21.8225 -10.3129 -10.3129 -9.8101 -9.8101 -6.7792 -6.7792 -6.7675 -6.7675 -6.3356 -6.3356 -6.1853 -6.1853 -5.7037 -5.7037 -5.6834 -5.6834 -5.3016 -5.3016 -5.2726 -5.2726 -5.2257 -5.2257 1.1584 1.1584 1.5613 1.5613 1.5937 1.5937 4.3084 4.3084 4.3262 4.3262 4.3333 4.3333 8.3732 8.3732 8.7168 8.7168 8.7300 8.7300 8.7356 8.7356 k = 0.4200 0.4200 0.4200 ( 6599 PWs) bands (ev): -21.8311 -21.8311 -21.8231 -21.8231 -21.8231 -21.8231 -10.3121 -10.3121 -9.8174 -9.8174 -6.7819 -6.7819 -6.7725 -6.7725 -6.3303 -6.3303 -6.1916 -6.1916 -5.6977 -5.6977 -5.6816 -5.6816 -5.2923 -5.2923 -5.2696 -5.2696 -5.2206 -5.2206 1.1639 1.1639 1.5693 1.5693 1.5957 1.5957 4.2893 4.2893 4.3066 4.3066 4.3128 4.3128 8.3902 8.3902 8.6874 8.6874 8.6939 8.6939 8.7014 8.7014 k = 0.4300 0.4300 0.4300 ( 6611 PWs) bands (ev): -21.8298 -21.8298 -21.8237 -21.8237 -21.8237 -21.8237 -10.3113 -10.3113 -9.8239 -9.8239 -6.7843 -6.7843 -6.7771 -6.7771 -6.3257 -6.3257 -6.1972 -6.1972 -5.6923 -5.6923 -5.6799 -5.6799 -5.2840 -5.2840 -5.2669 -5.2669 -5.2159 -5.2159 1.1689 1.1689 1.5768 1.5768 1.5977 1.5977 4.2720 4.2720 4.2893 4.2893 4.2944 4.2944 8.4018 8.4018 8.6543 8.6543 8.6651 8.6651 8.6750 8.6750 k = 0.4400 0.4400 0.4400 ( 6617 PWs) bands (ev): -21.8287 -21.8287 -21.8242 -21.8242 -21.8242 -21.8242 -10.3107 -10.3107 -9.8296 -9.8296 -6.7865 -6.7865 -6.7812 -6.7812 -6.3216 -6.3216 -6.2021 -6.2021 -5.6876 -5.6876 -5.6785 -5.6785 -5.2768 -5.2768 -5.2644 -5.2644 -5.2116 -5.2116 1.1734 1.1734 1.5837 1.5837 1.5994 1.5994 4.2566 4.2566 4.2743 4.2743 4.2782 4.2782 8.4081 8.4081 8.6260 8.6260 8.6420 8.6420 8.6513 8.6513 k = 0.4500 0.4500 0.4500 ( 6620 PWs) bands (ev): -21.8278 -21.8278 -21.8246 -21.8246 -21.8246 -21.8246 -10.3101 -10.3101 -9.8345 -9.8345 -6.7884 -6.7884 -6.7847 -6.7847 -6.3181 -6.3181 -6.2063 -6.2063 -5.6836 -5.6836 -5.6773 -5.6773 -5.2708 -5.2708 -5.2622 -5.2622 -5.2079 -5.2079 1.1774 1.1774 1.5899 1.5899 1.6010 1.6010 4.2433 4.2433 4.2615 4.2615 4.2644 4.2644 8.4092 8.4092 8.6050 8.6050 8.6222 8.6222 8.6306 8.6306 k = 0.4600 0.4600 0.4600 ( 6623 PWs) bands (ev): -21.8270 -21.8270 -21.8250 -21.8250 -21.8250 -21.8250 -10.3096 -10.3096 -9.8384 -9.8384 -6.7900 -6.7900 -6.7876 -6.7876 -6.3153 -6.3153 -6.2098 -6.2098 -5.6804 -5.6804 -5.6763 -5.6763 -5.2658 -5.2658 -5.2603 -5.2603 -5.2047 -5.2047 1.1806 1.1806 1.5951 1.5951 1.6024 1.6024 4.2323 4.2323 4.2511 4.2511 4.2530 4.2530 8.4064 8.4064 8.5906 8.5906 8.6061 8.6061 8.6134 8.6134 k = 0.4700 0.4700 0.4700 ( 6629 PWs) bands (ev): -21.8264 -21.8264 -21.8252 -21.8252 -21.8252 -21.8252 -10.3092 -10.3092 -9.8416 -9.8416 -6.7912 -6.7912 -6.7899 -6.7899 -6.3131 -6.3131 -6.2125 -6.2125 -5.6778 -5.6778 -5.6755 -5.6755 -5.2619 -5.2619 -5.2589 -5.2589 -5.2022 -5.2022 1.1832 1.1832 1.5993 1.5993 1.6035 1.6035 4.2236 4.2236 4.2429 4.2429 4.2440 4.2440 8.4014 8.4014 8.5812 8.5812 8.5942 8.5942 8.5998 8.5998 k = 0.4800 0.4800 0.4800 ( 6635 PWs) bands (ev): -21.8259 -21.8259 -21.8254 -21.8254 -21.8254 -21.8254 -10.3089 -10.3089 -9.8438 -9.8438 -6.7921 -6.7921 -6.7915 -6.7915 -6.3115 -6.3115 -6.2145 -6.2145 -5.6760 -5.6760 -5.6750 -5.6750 -5.2591 -5.2591 -5.2578 -5.2578 -5.2004 -5.2004 1.1851 1.1851 1.6024 1.6024 1.6043 1.6043 4.2173 4.2173 4.2371 4.2371 4.2376 4.2376 8.3962 8.3962 8.5746 8.5746 8.5867 8.5867 8.5900 8.5900 k = 0.4900 0.4900 0.4900 ( 6683 PWs) bands (ev): -21.8257 -21.8257 -21.8256 -21.8256 -21.8256 -21.8256 -10.3087 -10.3087 -9.8451 -9.8451 -6.7927 -6.7927 -6.7925 -6.7925 -6.3106 -6.3106 -6.2156 -6.2156 -5.6749 -5.6749 -5.6747 -5.6747 -5.2575 -5.2575 -5.2571 -5.2571 -5.1993 -5.1993 1.1862 1.1862 1.6043 1.6043 1.6048 1.6048 4.2135 4.2135 4.2336 4.2336 4.2337 4.2337 8.3925 8.3925 8.5704 8.5704 8.5831 8.5831 8.5840 8.5840 k = 0.5000 0.5000 0.5000 ( 6704 PWs) bands (ev): -21.8256 -21.8256 -21.8256 -21.8256 -21.8256 -21.8256 -10.3087 -10.3087 -9.8456 -9.8456 -6.7928 -6.7928 -6.7928 -6.7928 -6.3103 -6.3103 -6.2160 -6.2160 -5.6746 -5.6746 -5.6746 -5.6746 -5.2569 -5.2569 -5.2569 -5.2569 -5.1989 -5.1989 1.1866 1.1866 1.6049 1.6049 1.6049 1.6049 4.2122 4.2122 4.2324 4.2324 4.2324 4.2324 8.3911 8.3911 8.5689 8.5689 8.5820 8.5820 8.5820 8.5820 k = 0.5000 0.5000 0.5000 ( 6704 PWs) bands (ev): -21.8256 -21.8256 -21.8256 -21.8256 -21.8256 -21.8256 -10.3087 -10.3087 -9.8456 -9.8456 -6.7928 -6.7928 -6.7928 -6.7928 -6.3103 -6.3103 -6.2160 -6.2160 -5.6746 -5.6746 -5.6746 -5.6746 -5.2569 -5.2569 -5.2569 -5.2569 -5.1989 -5.1989 1.1866 1.1866 1.6049 1.6049 1.6049 1.6049 4.2122 4.2122 4.2324 4.2324 4.2324 4.2324 8.3911 8.3911 8.5689 8.5689 8.5820 8.5820 8.5820 8.5820 k = 0.4878 0.5000 0.4878 ( 6688 PWs) bands (ev): -21.8257 -21.8257 -21.8256 -21.8256 -21.8255 -21.8255 -10.3087 -10.3087 -9.8451 -9.8451 -6.7927 -6.7927 -6.7925 -6.7925 -6.3106 -6.3106 -6.2156 -6.2156 -5.6749 -5.6749 -5.6747 -5.6747 -5.2575 -5.2575 -5.2571 -5.2571 -5.1993 -5.1993 1.1862 1.1862 1.6043 1.6043 1.6047 1.6047 4.2135 4.2135 4.2333 4.2333 4.2340 4.2340 8.3925 8.3925 8.5704 8.5704 8.5831 8.5831 8.5839 8.5839 k = 0.4756 0.5000 0.4756 ( 6638 PWs) bands (ev): -21.8258 -21.8258 -21.8256 -21.8256 -21.8253 -21.8253 -10.3089 -10.3089 -9.8438 -9.8438 -6.7921 -6.7921 -6.7915 -6.7915 -6.3115 -6.3115 -6.2145 -6.2145 -5.6760 -5.6760 -5.6750 -5.6750 -5.2593 -5.2593 -5.2576 -5.2576 -5.2004 -5.2004 1.1851 1.1851 1.6025 1.6025 1.6042 1.6042 4.2170 4.2170 4.2361 4.2361 4.2387 4.2387 8.3963 8.3963 8.5746 8.5746 8.5867 8.5867 8.5898 8.5898 k = 0.4634 0.5000 0.4634 ( 6626 PWs) bands (ev): -21.8262 -21.8262 -21.8256 -21.8256 -21.8251 -21.8251 -10.3092 -10.3092 -9.8416 -9.8416 -6.7912 -6.7912 -6.7899 -6.7899 -6.3131 -6.3131 -6.2125 -6.2125 -5.6778 -5.6778 -5.6755 -5.6755 -5.2623 -5.2623 -5.2584 -5.2584 -5.2021 -5.2021 1.1832 1.1832 1.5996 1.5996 1.6033 1.6033 4.2223 4.2223 4.2413 4.2413 4.2465 4.2465 8.4019 8.4019 8.5804 8.5804 8.5941 8.5941 8.5998 8.5998 k = 0.4512 0.5000 0.4512 ( 6622 PWs) bands (ev): -21.8266 -21.8266 -21.8256 -21.8256 -21.8246 -21.8246 -10.3096 -10.3096 -9.8385 -9.8385 -6.7899 -6.7899 -6.7877 -6.7877 -6.3153 -6.3153 -6.2099 -6.2099 -5.6803 -5.6803 -5.6763 -5.6763 -5.2666 -5.2666 -5.2596 -5.2596 -5.2044 -5.2044 1.1807 1.1807 1.5955 1.5955 1.6020 1.6020 4.2285 4.2285 4.2497 4.2497 4.2575 4.2575 8.4083 8.4083 8.5866 8.5866 8.6069 8.6069 8.6142 8.6142 k = 0.4390 0.5000 0.4390 ( 6622 PWs) bands (ev): -21.8272 -21.8272 -21.8256 -21.8256 -21.8241 -21.8241 -10.3101 -10.3101 -9.8346 -9.8346 -6.7883 -6.7883 -6.7848 -6.7848 -6.3180 -6.3180 -6.2064 -6.2064 -5.6836 -5.6836 -5.6772 -5.6772 -5.2720 -5.2720 -5.2613 -5.2613 -5.2072 -5.2072 1.1774 1.1774 1.5905 1.5905 1.6005 1.6005 4.2350 4.2350 4.2617 4.2617 4.2715 4.2715 8.4144 8.4144 8.5931 8.5931 8.6256 8.6256 8.6334 8.6334 k = 0.4268 0.5000 0.4268 ( 6626 PWs) bands (ev): -21.8280 -21.8280 -21.8256 -21.8256 -21.8235 -21.8235 -10.3107 -10.3107 -9.8298 -9.8298 -6.7864 -6.7864 -6.7814 -6.7814 -6.3215 -6.3215 -6.2022 -6.2022 -5.6875 -5.6875 -5.6784 -5.6784 -5.2787 -5.2787 -5.2634 -5.2634 -5.2103 -5.2103 1.1736 1.1736 1.5844 1.5844 1.5987 1.5987 4.2417 4.2417 4.2773 4.2773 4.2885 4.2885 8.4192 8.4192 8.6002 8.6002 8.6494 8.6494 8.6583 8.6583 k = 0.4146 0.5000 0.4146 ( 6604 PWs) bands (ev): -21.8288 -21.8288 -21.8257 -21.8257 -21.8228 -21.8228 -10.3113 -10.3113 -9.8243 -9.8243 -6.7842 -6.7842 -6.7774 -6.7774 -6.3255 -6.3255 -6.1974 -6.1974 -5.6921 -5.6921 -5.6798 -5.6798 -5.2866 -5.2866 -5.2660 -5.2660 -5.2135 -5.2135 1.1691 1.1691 1.5776 1.5776 1.5967 1.5967 4.2488 4.2488 4.2960 4.2960 4.3086 4.3086 8.4219 8.4219 8.6079 8.6079 8.6768 8.6768 8.6903 8.6903 k = 0.4024 0.5000 0.4024 ( 6588 PWs) bands (ev): -21.8298 -21.8298 -21.8257 -21.8257 -21.8219 -21.8219 -10.3121 -10.3121 -9.8179 -9.8179 -6.7817 -6.7817 -6.7729 -6.7729 -6.3301 -6.3301 -6.1918 -6.1918 -5.6974 -5.6974 -5.6815 -5.6815 -5.2957 -5.2957 -5.2691 -5.2691 -5.2168 -5.2168 1.1641 1.1641 1.5701 1.5701 1.5945 1.5945 4.2564 4.2564 4.3175 4.3175 4.3315 4.3315 8.4221 8.4221 8.6162 8.6162 8.7076 8.7076 8.7295 8.7295 k = 0.3902 0.5000 0.3902 ( 6586 PWs) bands (ev): -21.8308 -21.8308 -21.8257 -21.8257 -21.8210 -21.8210 -10.3129 -10.3129 -9.8108 -9.8108 -6.7789 -6.7789 -6.7679 -6.7679 -6.3353 -6.3353 -6.1855 -6.1855 -5.7033 -5.7033 -5.6833 -5.6833 -5.3059 -5.3059 -5.2728 -5.2728 -5.2199 -5.2199 1.1587 1.1587 1.5620 1.5620 1.5922 1.5922 4.2646 4.2646 4.3416 4.3416 4.3571 4.3571 8.4198 8.4198 8.6247 8.6247 8.7419 8.7419 8.7752 8.7752 k = 0.3780 0.5000 0.3780 ( 6590 PWs) bands (ev): -21.8320 -21.8320 -21.8257 -21.8257 -21.8200 -21.8200 -10.3138 -10.3138 -9.8030 -9.8030 -6.7760 -6.7760 -6.7624 -6.7624 -6.3410 -6.3410 -6.1787 -6.1787 -5.7098 -5.7098 -5.6855 -5.6855 -5.3171 -5.3171 -5.2771 -5.2771 -5.2229 -5.2229 1.1528 1.1528 1.5535 1.5535 1.5898 1.5898 4.2734 4.2734 4.3682 4.3682 4.3853 4.3853 8.4147 8.4147 8.6333 8.6333 8.7799 8.7799 8.8264 8.8264 k = 0.3659 0.5000 0.3659 ( 6582 PWs) bands (ev): -21.8332 -21.8332 -21.8258 -21.8258 -21.8189 -21.8189 -10.3147 -10.3147 -9.7944 -9.7944 -6.7729 -6.7729 -6.7566 -6.7566 -6.3473 -6.3473 -6.1712 -6.1712 -5.7169 -5.7169 -5.6878 -5.6878 -5.3293 -5.3293 -5.2819 -5.2819 -5.2257 -5.2257 1.1467 1.1467 1.5446 1.5446 1.5874 1.5874 4.2826 4.2826 4.3970 4.3970 4.4159 4.4159 8.4069 8.4069 8.6416 8.6416 8.8214 8.8214 8.8827 8.8827 k = 0.3537 0.5000 0.3537 ( 6570 PWs) bands (ev): -21.8346 -21.8346 -21.8258 -21.8258 -21.8177 -21.8177 -10.3157 -10.3157 -9.7853 -9.7853 -6.7696 -6.7696 -6.7503 -6.7503 -6.3541 -6.3541 -6.1632 -6.1632 -5.7245 -5.7245 -5.6904 -5.6904 -5.3423 -5.3423 -5.2871 -5.2871 -5.2282 -5.2282 1.1404 1.1404 1.5355 1.5355 1.5851 1.5851 4.2923 4.2923 4.4279 4.4279 4.4486 4.4486 8.3964 8.3964 8.6493 8.6493 8.8665 8.8665 8.9432 8.9432 k = 0.3415 0.5000 0.3415 ( 6574 PWs) bands (ev): -21.8360 -21.8360 -21.8258 -21.8258 -21.8165 -21.8165 -10.3166 -10.3166 -9.7755 -9.7755 -6.7662 -6.7662 -6.7438 -6.7438 -6.3614 -6.3614 -6.1547 -6.1547 -5.7327 -5.7327 -5.6933 -5.6933 -5.3560 -5.3560 -5.2928 -5.2928 -5.2304 -5.2304 1.1339 1.1339 1.5263 1.5263 1.5828 1.5828 4.3023 4.3023 4.4607 4.4607 4.4833 4.4833 8.3830 8.3830 8.6561 8.6561 8.9149 8.9149 9.0073 9.0073 k = 0.3293 0.5000 0.3293 ( 6574 PWs) bands (ev): -21.8375 -21.8375 -21.8259 -21.8259 -21.8151 -21.8151 -10.3176 -10.3176 -9.7653 -9.7653 -6.7628 -6.7628 -6.7370 -6.7370 -6.3692 -6.3692 -6.1458 -6.1458 -5.7414 -5.7414 -5.6964 -5.6964 -5.3704 -5.3704 -5.2987 -5.2987 -5.2325 -5.2325 1.1274 1.1274 1.5171 1.5171 1.5807 1.5807 4.3127 4.3127 4.4953 4.4953 4.5197 4.5197 8.3666 8.3666 8.6616 8.6616 8.9667 8.9667 9.0743 9.0743 k = 0.3171 0.5000 0.3171 ( 6582 PWs) bands (ev): -21.8391 -21.8391 -21.8259 -21.8259 -21.8138 -21.8138 -10.3187 -10.3187 -9.7545 -9.7545 -6.7594 -6.7594 -6.7299 -6.7299 -6.3773 -6.3773 -6.1365 -6.1365 -5.7504 -5.7504 -5.6997 -5.6997 -5.3852 -5.3852 -5.3049 -5.3049 -5.2343 -5.2343 1.1209 1.1209 1.5081 1.5081 1.5787 1.5787 4.3233 4.3233 4.5315 4.5315 4.5577 4.5577 8.3471 8.3471 8.6655 8.6655 9.0217 9.0217 9.1437 9.1437 k = 0.3049 0.5000 0.3049 ( 6566 PWs) bands (ev): -21.8407 -21.8407 -21.8260 -21.8260 -21.8123 -21.8123 -10.3197 -10.3197 -9.7432 -9.7432 -6.7560 -6.7560 -6.7227 -6.7227 -6.3857 -6.3857 -6.1268 -6.1268 -5.7599 -5.7599 -5.7034 -5.7034 -5.4003 -5.4003 -5.3111 -5.3111 -5.2360 -5.2360 1.1145 1.1145 1.4994 1.4994 1.5770 1.5770 4.3341 4.3341 4.5691 4.5691 4.5969 4.5969 8.3245 8.3245 8.6673 8.6673 9.0798 9.0798 9.2149 9.2149 k = 0.2927 0.5000 0.2927 ( 6574 PWs) bands (ev): -21.8424 -21.8424 -21.8260 -21.8260 -21.8109 -21.8109 -10.3206 -10.3206 -9.7316 -9.7316 -6.7527 -6.7527 -6.7154 -6.7154 -6.3945 -6.3945 -6.1168 -6.1168 -5.7697 -5.7697 -5.7073 -5.7073 -5.4156 -5.4156 -5.3173 -5.3173 -5.2376 -5.2376 1.1083 1.1083 1.4909 1.4909 1.5755 1.5755 4.3450 4.3450 4.6080 4.6080 4.6371 4.6371 8.2988 8.2988 8.6668 8.6668 9.1409 9.1409 9.2871 9.2871 k = 0.2805 0.5000 0.2805 ( 6574 PWs) bands (ev): -21.8441 -21.8441 -21.8261 -21.8261 -21.8094 -21.8094 -10.3216 -10.3216 -9.7197 -9.7197 -6.7496 -6.7496 -6.7080 -6.7080 -6.4035 -6.4035 -6.1067 -6.1067 -5.7798 -5.7798 -5.7115 -5.7115 -5.4310 -5.4310 -5.3235 -5.3235 -5.2391 -5.2391 1.1023 1.1023 1.4830 1.4830 1.5743 1.5743 4.3559 4.3559 4.6479 4.6479 4.6780 4.6780 8.2698 8.2698 8.6637 8.6637 9.2047 9.2047 9.3597 9.3597 k = 0.2683 0.5000 0.2683 ( 6572 PWs) bands (ev): -21.8458 -21.8458 -21.8261 -21.8261 -21.8078 -21.8078 -10.3225 -10.3225 -9.7075 -9.7075 -6.7466 -6.7466 -6.7005 -6.7005 -6.4126 -6.4126 -6.0964 -6.0964 -5.7901 -5.7901 -5.7160 -5.7160 -5.4463 -5.4463 -5.3295 -5.3295 -5.2404 -5.2404 1.0966 1.0966 1.4755 1.4755 1.5734 1.5734 4.3667 4.3667 4.6886 4.6886 4.7196 4.7196 8.2376 8.2376 8.6579 8.6579 9.2711 9.2711 9.4318 9.4318 k = 0.2561 0.5000 0.2561 ( 6566 PWs) bands (ev): -21.8476 -21.8476 -21.8262 -21.8262 -21.8063 -21.8063 -10.3234 -10.3234 -9.6952 -9.6952 -6.7439 -6.7439 -6.6930 -6.6930 -6.4219 -6.4219 -6.0859 -6.0859 -5.8005 -5.8005 -5.7208 -5.7208 -5.4614 -5.4614 -5.3353 -5.3353 -5.2417 -5.2417 1.0911 1.0911 1.4687 1.4687 1.5729 1.5729 4.3774 4.3774 4.7299 4.7299 4.7614 4.7614 8.2024 8.2024 8.6491 8.6491 9.3399 9.3399 9.4860 9.4860 k = 0.2439 0.5000 0.2439 ( 6566 PWs) bands (ev): -21.8493 -21.8493 -21.8262 -21.8262 -21.8048 -21.8048 -10.3242 -10.3242 -9.6827 -9.6827 -6.7415 -6.7415 -6.6856 -6.6856 -6.4311 -6.4311 -6.0755 -6.0755 -5.8111 -5.8111 -5.7258 -5.7258 -5.4762 -5.4762 -5.3408 -5.3408 -5.2429 -5.2429 1.0858 1.0858 1.4625 1.4625 1.5727 1.5727 4.3880 4.3880 4.7716 4.7716 4.8032 4.8032 8.1643 8.1643 8.6374 8.6374 9.4027 9.4027 9.4269 9.4269 k = 0.2317 0.5000 0.2317 ( 6576 PWs) bands (ev): -21.8510 -21.8510 -21.8263 -21.8263 -21.8032 -21.8032 -10.3250 -10.3250 -9.6702 -9.6702 -6.7395 -6.7395 -6.6782 -6.6782 -6.4403 -6.4403 -6.0651 -6.0651 -5.8218 -5.8218 -5.7312 -5.7312 -5.4906 -5.4906 -5.3460 -5.3460 -5.2441 -5.2441 1.0808 1.0808 1.4571 1.4571 1.5730 1.5730 4.3983 4.3983 4.8134 4.8134 4.8449 4.8449 8.1236 8.1236 8.6230 8.6230 9.3409 9.3409 9.4872 9.4872 k = 0.2195 0.5000 0.2195 ( 6572 PWs) bands (ev): -21.8528 -21.8528 -21.8263 -21.8263 -21.8017 -21.8017 -10.3258 -10.3258 -9.6577 -9.6577 -6.7378 -6.7378 -6.6710 -6.6710 -6.4494 -6.4494 -6.0547 -6.0547 -5.8324 -5.8324 -5.7368 -5.7368 -5.5045 -5.5045 -5.3508 -5.3508 -5.2452 -5.2452 1.0761 1.0761 1.4524 1.4524 1.5736 1.5736 4.4084 4.4084 4.8551 4.8551 4.8861 4.8861 8.0805 8.0805 8.6058 8.6058 9.2684 9.2684 9.5626 9.5626 k = 0.2073 0.5000 0.2073 ( 6586 PWs) bands (ev): -21.8545 -21.8545 -21.8264 -21.8264 -21.8002 -21.8002 -10.3265 -10.3265 -9.6453 -9.6453 -6.7365 -6.7365 -6.6638 -6.6638 -6.4583 -6.4583 -6.0445 -6.0445 -5.8429 -5.8429 -5.7427 -5.7427 -5.5177 -5.5177 -5.3553 -5.3553 -5.2463 -5.2463 1.0716 1.0716 1.4485 1.4485 1.5747 1.5747 4.4181 4.4181 4.8965 4.8965 4.9266 4.9266 8.0356 8.0356 8.5864 8.5864 9.1986 9.1986 9.6404 9.6404 k = 0.1951 0.5000 0.1951 ( 6586 PWs) bands (ev): -21.8561 -21.8561 -21.8264 -21.8264 -21.7987 -21.7987 -10.3271 -10.3271 -9.6331 -9.6331 -6.7357 -6.7357 -6.6568 -6.6568 -6.4669 -6.4669 -6.0346 -6.0346 -5.8532 -5.8532 -5.7489 -5.7489 -5.5303 -5.5303 -5.3593 -5.3593 -5.2473 -5.2473 1.0672 1.0672 1.4454 1.4454 1.5762 1.5762 4.4274 4.4274 4.9374 4.9374 4.9663 4.9663 7.9891 7.9891 8.5649 8.5649 9.1320 9.1320 9.7200 9.7200 k = 0.1829 0.5000 0.1829 ( 6590 PWs) bands (ev): -21.8577 -21.8577 -21.8264 -21.8264 -21.7973 -21.7973 -10.3276 -10.3276 -9.6212 -9.6212 -6.7354 -6.7354 -6.6500 -6.6500 -6.4752 -6.4752 -6.0249 -6.0249 -5.8632 -5.8632 -5.7553 -5.7553 -5.5422 -5.5422 -5.3629 -5.3629 -5.2483 -5.2483 1.0630 1.0630 1.4431 1.4431 1.5782 1.5782 4.4363 4.4363 4.9774 4.9774 5.0048 5.0048 7.9415 7.9415 8.5419 8.5419 9.0687 9.0687 9.8012 9.8012 k = 0.1707 0.5000 0.1707 ( 6598 PWs) bands (ev): -21.8593 -21.8593 -21.8265 -21.8265 -21.7959 -21.7959 -10.3281 -10.3281 -9.6095 -9.6095 -6.7355 -6.7355 -6.6433 -6.6433 -6.4832 -6.4832 -6.0156 -6.0156 -5.8728 -5.8728 -5.7620 -5.7620 -5.5533 -5.5533 -5.3661 -5.3661 -5.2492 -5.2492 1.0589 1.0589 1.4415 1.4415 1.5806 1.5806 4.4447 4.4447 5.0163 5.0163 5.0420 5.0420 7.8934 7.8934 8.5176 8.5176 9.0089 9.0089 9.8831 9.8831 k = 0.1585 0.5000 0.1585 ( 6584 PWs) bands (ev): -21.8608 -21.8608 -21.8265 -21.8265 -21.7946 -21.7946 -10.3286 -10.3286 -9.5983 -9.5983 -6.7360 -6.7360 -6.6369 -6.6369 -6.4907 -6.4907 -6.0067 -6.0067 -5.8819 -5.8819 -5.7688 -5.7688 -5.5635 -5.5635 -5.3688 -5.3688 -5.2501 -5.2501 1.0550 1.0550 1.4405 1.4405 1.5834 1.5834 4.4526 4.4526 5.0538 5.0538 5.0777 5.0777 7.8454 7.8454 8.4927 8.4927 8.9528 8.9528 9.9134 9.9134 k = 0.1463 0.5000 0.1463 ( 6574 PWs) bands (ev): -21.8622 -21.8622 -21.8266 -21.8266 -21.7933 -21.7933 -10.3290 -10.3290 -9.5876 -9.5876 -6.7369 -6.7369 -6.6306 -6.6306 -6.4979 -6.4979 -5.9984 -5.9984 -5.8902 -5.8902 -5.7759 -5.7759 -5.5729 -5.5729 -5.3711 -5.3711 -5.2509 -5.2509 1.0511 1.0511 1.4401 1.4401 1.5866 1.5866 4.4600 4.4600 5.0898 5.0898 5.1117 5.1117 7.7980 7.7980 8.4674 8.4674 8.9004 8.9004 9.8857 9.8857 k = 0.1341 0.5000 0.1341 ( 6578 PWs) bands (ev): -21.8635 -21.8635 -21.8266 -21.8266 -21.7921 -21.7921 -10.3293 -10.3293 -9.5774 -9.5774 -6.7382 -6.7382 -6.6245 -6.6245 -6.5046 -6.5046 -5.9909 -5.9909 -5.8975 -5.8975 -5.7832 -5.7832 -5.5815 -5.5815 -5.3731 -5.3731 -5.2516 -5.2516 1.0474 1.0474 1.4402 1.4402 1.5901 1.5901 4.4668 4.4668 5.1240 5.1240 5.1437 5.1437 7.7517 7.7517 8.4424 8.4424 8.8520 8.8520 9.8568 9.8568 k = 0.1220 0.5000 0.1220 ( 6570 PWs) bands (ev): -21.8648 -21.8648 -21.8266 -21.8266 -21.7910 -21.7910 -10.3296 -10.3296 -9.5678 -9.5678 -6.7398 -6.7398 -6.6186 -6.6186 -6.5109 -6.5109 -5.9845 -5.9845 -5.9034 -5.9034 -5.7906 -5.7906 -5.5892 -5.5892 -5.3747 -5.3747 -5.2523 -5.2523 1.0439 1.0439 1.4406 1.4406 1.5939 1.5939 4.4731 4.4731 5.1560 5.1560 5.1737 5.1737 7.7072 7.7072 8.4180 8.4180 8.8074 8.8074 9.8285 9.8285 k = 0.1098 0.5000 0.1098 ( 6574 PWs) bands (ev): -21.8659 -21.8659 -21.8267 -21.8267 -21.7900 -21.7900 -10.3299 -10.3299 -9.5589 -9.5589 -6.7416 -6.7416 -6.6130 -6.6130 -6.5168 -6.5168 -5.9794 -5.9794 -5.9076 -5.9076 -5.7981 -5.7981 -5.5960 -5.5960 -5.3759 -5.3759 -5.2530 -5.2530 1.0405 1.0405 1.4413 1.4413 1.5979 1.5979 4.4787 4.4787 5.1857 5.1857 5.2014 5.2014 7.6650 7.6650 8.3946 8.3946 8.7669 8.7669 9.8016 9.8016 k = 0.0976 0.5000 0.0976 ( 6562 PWs) bands (ev): -21.8670 -21.8670 -21.8267 -21.8267 -21.7890 -21.7890 -10.3301 -10.3301 -9.5508 -9.5508 -6.7435 -6.7435 -6.6075 -6.6075 -6.5224 -6.5224 -5.9760 -5.9760 -5.9096 -5.9096 -5.8058 -5.8058 -5.6021 -5.6021 -5.3769 -5.3769 -5.2536 -5.2536 1.0374 1.0374 1.4422 1.4422 1.6020 1.6020 4.4837 4.4837 5.2128 5.2128 5.2268 5.2268 7.6257 7.6257 8.3726 8.3726 8.7305 8.7305 9.7767 9.7767 k = 0.0854 0.5000 0.0854 ( 6562 PWs) bands (ev): -21.8679 -21.8679 -21.8267 -21.8267 -21.7882 -21.7882 -10.3303 -10.3303 -9.5434 -9.5434 -6.7455 -6.7455 -6.6022 -6.6022 -6.5276 -6.5276 -5.9744 -5.9744 -5.9093 -5.9093 -5.8136 -5.8136 -5.6073 -5.6073 -5.3777 -5.3777 -5.2541 -5.2541 1.0345 1.0345 1.4432 1.4432 1.6060 1.6060 4.4882 4.4882 5.2372 5.2372 5.2496 5.2496 7.5896 7.5896 8.3523 8.3523 8.6982 8.6982 9.7540 9.7540 k = 0.0732 0.5000 0.0732 ( 6558 PWs) bands (ev): -21.8687 -21.8687 -21.8268 -21.8268 -21.7875 -21.7875 -10.3304 -10.3304 -9.5370 -9.5370 -6.7474 -6.7474 -6.5972 -6.5972 -6.5325 -6.5325 -5.9744 -5.9744 -5.9067 -5.9067 -5.8215 -5.8215 -5.6118 -5.6118 -5.3782 -5.3782 -5.2546 -5.2546 1.0318 1.0318 1.4442 1.4442 1.6098 1.6098 4.4920 4.4920 5.2585 5.2585 5.2699 5.2699 7.5574 7.5574 8.3341 8.3341 8.6701 8.6701 9.7340 9.7340 k = 0.0610 0.5000 0.0610 ( 6546 PWs) bands (ev): -21.8694 -21.8694 -21.8268 -21.8268 -21.7868 -21.7868 -10.3305 -10.3305 -9.5314 -9.5314 -6.7492 -6.7492 -6.5925 -6.5925 -6.5371 -6.5371 -5.9754 -5.9754 -5.9024 -5.9024 -5.8294 -5.8294 -5.6155 -5.6155 -5.3786 -5.3786 -5.2550 -5.2550 1.0296 1.0296 1.4451 1.4451 1.6134 1.6134 4.4952 4.4952 5.2767 5.2767 5.2874 5.2874 7.5294 7.5294 8.3182 8.3182 8.6463 8.6463 9.7167 9.7168 k = 0.0488 0.5000 0.0488 ( 6550 PWs) bands (ev): -21.8700 -21.8700 -21.8268 -21.8268 -21.7863 -21.7863 -10.3306 -10.3306 -9.5268 -9.5268 -6.7507 -6.7507 -6.5881 -6.5881 -6.5413 -6.5413 -5.9770 -5.9770 -5.8969 -5.8969 -5.8373 -5.8373 -5.6185 -5.6185 -5.3788 -5.3788 -5.2553 -5.2553 1.0276 1.0276 1.4459 1.4459 1.6165 1.6165 4.4978 4.4978 5.2916 5.2916 5.3020 5.3020 7.5060 7.5060 8.3049 8.3049 8.6268 8.6268 9.7025 9.7025 k = 0.0366 0.5000 0.0366 ( 6534 PWs) bands (ev): -21.8705 -21.8705 -21.8268 -21.8268 -21.7859 -21.7859 -10.3307 -10.3307 -9.5232 -9.5232 -6.7520 -6.7520 -6.5841 -6.5841 -6.5452 -6.5452 -5.9786 -5.9786 -5.8905 -5.8905 -5.8452 -5.8452 -5.6208 -5.6208 -5.3789 -5.3789 -5.2555 -5.2555 1.0261 1.0261 1.4466 1.4466 1.6191 1.6191 4.4999 4.4999 5.3033 5.3033 5.3135 5.3135 7.4874 7.4874 8.2944 8.2944 8.6115 8.6115 9.6914 9.6914 k = 0.0244 0.5000 0.0244 ( 6540 PWs) bands (ev): -21.8708 -21.8708 -21.8268 -21.8268 -21.7856 -21.7856 -10.3307 -10.3307 -9.5206 -9.5206 -6.7530 -6.7530 -6.5807 -6.5807 -6.5484 -6.5484 -5.9799 -5.9799 -5.8836 -5.8836 -5.8531 -5.8531 -5.6225 -5.6225 -5.3790 -5.3790 -5.2557 -5.2557 1.0250 1.0250 1.4471 1.4471 1.6210 1.6210 4.5013 4.5013 5.3116 5.3116 5.3219 5.3219 7.4740 7.4740 8.2867 8.2867 8.6006 8.6006 9.6834 9.6834 k = 0.0122 0.5000 0.0122 ( 6532 PWs) bands (ev): -21.8710 -21.8710 -21.8268 -21.8268 -21.7854 -21.7854 -10.3307 -10.3307 -9.5190 -9.5190 -6.7536 -6.7536 -6.5784 -6.5784 -6.5506 -6.5506 -5.9808 -5.9808 -5.8762 -5.8762 -5.8610 -5.8610 -5.6235 -5.6235 -5.3791 -5.3791 -5.2558 -5.2558 1.0243 1.0243 1.4474 1.4474 1.6222 1.6222 4.5022 4.5022 5.3166 5.3166 5.3270 5.3270 7.4659 7.4659 8.2821 8.2821 8.5941 8.5941 9.6785 9.6785 k = 0.0000 0.5000-0.0000 ( 6528 PWs) bands (ev): -21.8711 -21.8711 -21.8268 -21.8268 -21.7853 -21.7853 -10.3307 -10.3307 -9.5185 -9.5185 -6.7538 -6.7538 -6.5775 -6.5775 -6.5515 -6.5515 -5.9811 -5.9811 -5.8689 -5.8689 -5.8684 -5.8684 -5.6238 -5.6238 -5.3791 -5.3791 -5.2559 -5.2559 1.0241 1.0241 1.4475 1.4475 1.6226 1.6226 4.5025 4.5025 5.3183 5.3183 5.3287 5.3287 7.4632 7.4632 8.2806 8.2806 8.5919 8.5919 9.6769 9.6769 k = 0.5000 0.5000-0.0000 ( 6536 PWs) bands (ev): -21.8280 -21.8280 -21.8262 -21.8262 -21.8262 -21.8262 -10.3279 -10.3279 -9.6840 -9.6840 -6.7225 -6.7225 -6.6557 -6.6557 -6.4642 -6.4642 -5.9867 -5.9867 -5.9022 -5.9022 -5.6881 -5.6881 -5.6060 -5.6060 -5.2712 -5.2712 -5.2210 -5.2210 1.0608 1.0608 1.4409 1.4409 1.5146 1.5146 4.3942 4.3942 4.4100 4.4100 5.2242 5.2242 8.8903 8.8903 8.9831 8.9831 9.3994 9.3994 9.4532 9.4532 k = 0.5000 0.5000 0.0172 ( 6536 PWs) bands (ev): -21.8280 -21.8280 -21.8262 -21.8262 -21.8262 -21.8262 -10.3278 -10.3278 -9.6845 -9.6845 -6.7227 -6.7227 -6.6564 -6.6564 -6.4635 -6.4635 -5.9891 -5.9891 -5.8998 -5.8998 -5.6884 -5.6884 -5.6047 -5.6047 -5.2712 -5.2712 -5.2210 -5.2210 1.0611 1.0611 1.4414 1.4414 1.5149 1.5149 4.3937 4.3937 4.4095 4.4095 5.2208 5.2208 8.8889 8.8889 8.9817 8.9817 9.3953 9.3953 9.4487 9.4487 k = 0.5000 0.5000 0.0345 ( 6560 PWs) bands (ev): -21.8280 -21.8280 -21.8262 -21.8262 -21.8262 -21.8262 -10.3277 -10.3277 -9.6860 -9.6860 -6.7234 -6.7234 -6.6582 -6.6582 -6.4613 -6.4613 -5.9958 -5.9958 -5.8931 -5.8931 -5.6891 -5.6891 -5.6009 -5.6009 -5.2711 -5.2711 -5.2210 -5.2210 1.0622 1.0622 1.4428 1.4428 1.5156 1.5156 4.3922 4.3922 4.4080 4.4080 5.2109 5.2109 8.8847 8.8847 8.9776 8.9776 9.3834 9.3834 9.4354 9.4354 k = 0.5000 0.5000 0.0517 ( 6568 PWs) bands (ev): -21.8279 -21.8279 -21.8262 -21.8262 -21.8261 -21.8261 -10.3274 -10.3274 -9.6885 -9.6885 -6.7244 -6.7244 -6.6612 -6.6612 -6.4578 -6.4578 -6.0052 -6.0052 -5.8836 -5.8836 -5.6901 -5.6901 -5.5947 -5.5947 -5.2709 -5.2709 -5.2209 -5.2209 1.0640 1.0640 1.4450 1.4450 1.5169 1.5169 4.3897 4.3897 4.4054 4.4054 5.1945 5.1945 8.8777 8.8777 8.9709 8.9709 9.3642 9.3642 9.4140 9.4140 k = 0.5000 0.5000 0.0690 ( 6568 PWs) bands (ev): -21.8279 -21.8279 -21.8261 -21.8261 -21.8261 -21.8261 -10.3270 -10.3270 -9.6920 -9.6920 -6.7259 -6.7259 -6.6652 -6.6652 -6.4531 -6.4531 -6.0163 -6.0163 -5.8725 -5.8725 -5.6912 -5.6912 -5.5864 -5.5864 -5.2707 -5.2707 -5.2208 -5.2208 1.0665 1.0665 1.4481 1.4481 1.5186 1.5186 4.3863 4.3863 4.4019 4.4019 5.1719 5.1719 8.8680 8.8680 8.9617 8.9617 9.3383 9.3383 9.3853 9.3853 k = 0.5000 0.5000 0.0862 ( 6564 PWs) bands (ev): -21.8278 -21.8278 -21.8261 -21.8261 -21.8261 -21.8261 -10.3265 -10.3265 -9.6963 -9.6963 -6.7277 -6.7277 -6.6701 -6.6701 -6.4474 -6.4474 -6.0282 -6.0282 -5.8606 -5.8606 -5.6923 -5.6923 -5.5761 -5.5761 -5.2704 -5.2704 -5.2206 -5.2206 1.0696 1.0696 1.4521 1.4521 1.5208 1.5208 4.3820 4.3820 4.3975 4.3975 5.1435 5.1435 8.8555 8.8555 8.9501 8.9501 9.3069 9.3069 9.3507 9.3507 k = 0.5000 0.5000 0.1034 ( 6580 PWs) bands (ev): -21.8278 -21.8278 -21.8261 -21.8261 -21.8261 -21.8261 -10.3260 -10.3260 -9.7015 -9.7015 -6.7299 -6.7299 -6.6757 -6.6757 -6.4408 -6.4408 -6.0405 -6.0405 -5.8482 -5.8482 -5.6931 -5.6931 -5.5643 -5.5643 -5.2701 -5.2701 -5.2204 -5.2204 1.0734 1.0734 1.4569 1.4569 1.5234 1.5234 4.3768 4.3768 4.3922 4.3922 5.1099 5.1099 8.8404 8.8404 8.9362 8.9362 9.2710 9.2710 9.3112 9.3112 k = 0.5000 0.5000 0.1207 ( 6568 PWs) bands (ev): -21.8277 -21.8277 -21.8261 -21.8261 -21.8261 -21.8261 -10.3253 -10.3253 -9.7075 -9.7075 -6.7324 -6.7324 -6.6819 -6.6819 -6.4335 -6.4335 -6.0529 -6.0529 -5.8357 -5.8357 -5.6938 -5.6938 -5.5509 -5.5509 -5.2696 -5.2696 -5.2201 -5.2201 1.0777 1.0777 1.4624 1.4624 1.5264 1.5264 4.3707 4.3707 4.3861 4.3861 5.0715 5.0715 8.8227 8.8227 8.9204 8.9204 9.2316 9.2316 9.2681 9.2681 k = 0.5000 0.5000 0.1379 ( 6560 PWs) bands (ev): -21.8276 -21.8276 -21.8261 -21.8261 -21.8261 -21.8261 -10.3245 -10.3245 -9.7142 -9.7142 -6.7352 -6.7352 -6.6885 -6.6885 -6.4257 -6.4257 -6.0654 -6.0654 -5.8232 -5.8232 -5.6941 -5.6941 -5.5363 -5.5363 -5.2691 -5.2691 -5.2199 -5.2199 1.0826 1.0826 1.4686 1.4686 1.5298 1.5298 4.3640 4.3640 4.3792 4.3792 5.0289 5.0289 8.8026 8.8026 8.9029 8.9029 9.1897 9.1897 9.2226 9.2226 k = 0.5000 0.5000 0.1552 ( 6552 PWs) bands (ev): -21.8275 -21.8275 -21.8260 -21.8260 -21.8260 -21.8260 -10.3237 -10.3237 -9.7214 -9.7214 -6.7382 -6.7382 -6.6955 -6.6955 -6.4176 -6.4176 -6.0776 -6.0776 -5.8109 -5.8109 -5.6941 -5.6941 -5.5205 -5.5205 -5.2686 -5.2686 -5.2196 -5.2196 1.0880 1.0880 1.4755 1.4755 1.5336 1.5336 4.3566 4.3566 4.3716 4.3716 4.9828 4.9828 8.7804 8.7804 8.8839 8.8839 9.1461 9.1461 9.1755 9.1755 k = 0.5000 0.5000 0.1724 ( 6544 PWs) bands (ev): -21.8273 -21.8273 -21.8260 -21.8260 -21.8260 -21.8260 -10.3228 -10.3228 -9.7292 -9.7292 -6.7415 -6.7415 -6.7026 -6.7026 -6.4092 -6.4092 -6.0897 -6.0897 -5.7988 -5.7988 -5.6939 -5.6939 -5.5037 -5.5037 -5.2680 -5.2680 -5.2192 -5.2192 1.0938 1.0938 1.4829 1.4829 1.5377 1.5377 4.3486 4.3486 4.3635 4.3635 4.9338 4.9338 8.7564 8.7564 8.8637 8.8637 9.1017 9.1017 9.1276 9.1276 k = 0.5000 0.5000 0.1897 ( 6552 PWs) bands (ev): -21.8272 -21.8272 -21.8260 -21.8260 -21.8260 -21.8260 -10.3219 -10.3219 -9.7373 -9.7373 -6.7450 -6.7450 -6.7099 -6.7099 -6.4008 -6.4008 -6.1014 -6.1014 -5.7870 -5.7870 -5.6934 -5.6934 -5.4861 -5.4861 -5.2674 -5.2674 -5.2188 -5.2188 1.0999 1.0999 1.4907 1.4907 1.5420 1.5420 4.3401 4.3401 4.3548 4.3548 4.8826 4.8826 8.7309 8.7309 8.8426 8.8426 9.0571 9.0571 9.0797 9.0797 k = 0.5000 0.5000 0.2069 ( 6552 PWs) bands (ev): -21.8271 -21.8271 -21.8259 -21.8259 -21.8259 -21.8259 -10.3209 -10.3209 -9.7458 -9.7458 -6.7487 -6.7487 -6.7172 -6.7172 -6.3924 -6.3924 -6.1128 -6.1128 -5.7757 -5.7757 -5.6926 -5.6926 -5.4679 -5.4679 -5.2667 -5.2667 -5.2184 -5.2184 1.1064 1.1064 1.4990 1.4990 1.5465 1.5465 4.3311 4.3311 4.3458 4.3458 4.8299 4.8299 8.7043 8.7043 8.8209 8.8209 9.0128 9.0128 9.0322 9.0322 k = 0.5000 0.5000 0.2241 ( 6552 PWs) bands (ev): -21.8270 -21.8270 -21.8259 -21.8259 -21.8259 -21.8259 -10.3199 -10.3199 -9.7545 -9.7545 -6.7524 -6.7524 -6.7245 -6.7245 -6.3840 -6.3840 -6.1237 -6.1237 -5.7648 -5.7648 -5.6916 -5.6916 -5.4493 -5.4493 -5.2659 -5.2659 -5.2179 -5.2179 1.1130 1.1130 1.5076 1.5076 1.5512 1.5512 4.3219 4.3219 4.3364 4.3364 4.7762 4.7762 8.6769 8.6769 8.7988 8.7988 8.9693 8.9693 8.9857 8.9857 k = 0.5000 0.5000 0.2414 ( 6552 PWs) bands (ev): -21.8268 -21.8268 -21.8259 -21.8259 -21.8259 -21.8259 -10.3189 -10.3189 -9.7632 -9.7632 -6.7562 -6.7562 -6.7316 -6.7316 -6.3759 -6.3759 -6.1342 -6.1342 -5.7543 -5.7543 -5.6905 -5.6905 -5.4303 -5.4303 -5.2652 -5.2652 -5.2173 -5.2173 1.1197 1.1197 1.5163 1.5163 1.5561 1.5561 4.3125 4.3125 4.3269 4.3269 4.7224 4.7224 8.6492 8.6492 8.7767 8.7767 8.9269 8.9269 8.9405 8.9405 k = 0.5000 0.5000 0.2586 ( 6564 PWs) bands (ev): -21.8267 -21.8267 -21.8258 -21.8258 -21.8258 -21.8258 -10.3178 -10.3178 -9.7719 -9.7719 -6.7600 -6.7600 -6.7386 -6.7386 -6.3681 -6.3681 -6.1442 -6.1442 -5.7445 -5.7445 -5.6892 -5.6892 -5.4114 -5.4114 -5.2644 -5.2644 -5.2167 -5.2167 1.1266 1.1266 1.5252 1.5252 1.5609 1.5609 4.3030 4.3030 4.3173 4.3173 4.6689 4.6689 8.6215 8.6215 8.7548 8.7548 8.8861 8.8861 8.8970 8.8970 k = 0.5000 0.5000 0.2759 ( 6568 PWs) bands (ev): -21.8266 -21.8266 -21.8258 -21.8258 -21.8258 -21.8258 -10.3168 -10.3168 -9.7806 -9.7806 -6.7638 -6.7638 -6.7453 -6.7453 -6.3606 -6.3606 -6.1536 -6.1536 -5.7351 -5.7351 -5.6878 -5.6878 -5.3926 -5.3926 -5.2636 -5.2636 -5.2161 -5.2161 1.1334 1.1334 1.5340 1.5340 1.5658 1.5658 4.2936 4.2936 4.3077 4.3077 4.6163 4.6163 8.5942 8.5942 8.7333 8.7333 8.8471 8.8471 8.8555 8.8555 k = 0.5000 0.5000 0.2931 ( 6584 PWs) bands (ev): -21.8265 -21.8265 -21.8258 -21.8258 -21.8258 -21.8258 -10.3158 -10.3158 -9.7890 -9.7890 -6.7675 -6.7675 -6.7518 -6.7518 -6.3535 -6.3535 -6.1625 -6.1625 -5.7264 -5.7264 -5.6863 -5.6863 -5.3743 -5.3743 -5.2628 -5.2628 -5.2153 -5.2153 1.1400 1.1400 1.5428 1.5428 1.5706 1.5706 4.2842 4.2842 4.2983 4.2983 4.5653 4.5653 8.5676 8.5676 8.7126 8.7126 8.8101 8.8101 8.8162 8.8162 k = 0.5000 0.5000 0.3103 ( 6584 PWs) bands (ev): -21.8263 -21.8263 -21.8258 -21.8258 -21.8258 -21.8258 -10.3148 -10.3148 -9.7971 -9.7971 -6.7710 -6.7710 -6.7579 -6.7579 -6.3468 -6.3468 -6.1708 -6.1708 -5.7183 -5.7183 -5.6848 -5.6848 -5.3565 -5.3565 -5.2621 -5.2621 -5.2145 -5.2145 1.1465 1.1465 1.5514 1.5514 1.5754 1.5754 4.2751 4.2751 4.2891 4.2891 4.5164 4.5164 8.5420 8.5420 8.6927 8.6927 8.7753 8.7753 8.7793 8.7793 k = 0.5000 0.5000 0.3276 ( 6584 PWs) bands (ev): -21.8262 -21.8262 -21.8257 -21.8257 -21.8257 -21.8257 -10.3138 -10.3138 -9.8048 -9.8048 -6.7745 -6.7745 -6.7636 -6.7636 -6.3406 -6.3406 -6.1784 -6.1784 -5.7108 -5.7108 -5.6833 -5.6833 -5.3397 -5.3397 -5.2613 -5.2613 -5.2135 -5.2135 1.1528 1.1528 1.5596 1.5596 1.5799 1.5799 4.2663 4.2663 4.2803 4.2803 4.4700 4.4700 8.5178 8.5178 8.6738 8.6738 8.7430 8.7430 8.7451 8.7451 k = 0.5000 0.5000 0.3448 ( 6576 PWs) bands (ev): -21.8261 -21.8261 -21.8257 -21.8257 -21.8257 -21.8257 -10.3129 -10.3129 -9.8120 -9.8120 -6.7777 -6.7777 -6.7689 -6.7689 -6.3350 -6.3350 -6.1854 -6.1854 -5.7040 -5.7040 -5.6819 -5.6819 -5.3240 -5.3240 -5.2606 -5.2606 -5.2123 -5.2123 1.1586 1.1586 1.5674 1.5674 1.5842 1.5842 4.2580 4.2580 4.2720 4.2720 4.4267 4.4267 8.4952 8.4952 8.6563 8.6563 8.7133 8.7133 8.7137 8.7137 k = 0.5000 0.5000 0.3621 ( 6584 PWs) bands (ev): -21.8260 -21.8260 -21.8257 -21.8257 -21.8257 -21.8257 -10.3121 -10.3121 -9.8186 -9.8186 -6.7807 -6.7807 -6.7737 -6.7737 -6.3299 -6.3299 -6.1917 -6.1917 -5.6979 -5.6979 -5.6805 -5.6805 -5.3096 -5.3096 -5.2599 -5.2599 -5.2110 -5.2110 1.1641 1.1641 1.5747 1.5747 1.5882 1.5882 4.2502 4.2502 4.2643 4.2643 4.3868 4.3868 8.4743 8.4743 8.6401 8.6401 8.6853 8.6853 8.6864 8.6864 k = 0.5000 0.5000 0.3793 ( 6604 PWs) bands (ev): -21.8259 -21.8259 -21.8257 -21.8257 -21.8257 -21.8257 -10.3113 -10.3113 -9.8247 -9.8247 -6.7834 -6.7834 -6.7781 -6.7781 -6.3253 -6.3253 -6.1973 -6.1973 -5.6924 -5.6924 -5.6792 -5.6792 -5.2968 -5.2968 -5.2592 -5.2592 -5.2095 -5.2095 1.1691 1.1691 1.5814 1.5814 1.5919 1.5919 4.2430 4.2430 4.2572 4.2572 4.3507 4.3507 8.4555 8.4555 8.6253 8.6253 8.6601 8.6601 8.6624 8.6624 k = 0.5000 0.5000 0.3966 ( 6628 PWs) bands (ev): -21.8258 -21.8258 -21.8256 -21.8256 -21.8256 -21.8256 -10.3107 -10.3107 -9.8301 -9.8301 -6.7858 -6.7858 -6.7819 -6.7819 -6.3214 -6.3214 -6.2022 -6.2022 -5.6877 -5.6877 -5.6780 -5.6780 -5.2857 -5.2857 -5.2587 -5.2587 -5.2077 -5.2077 1.1736 1.1736 1.5874 1.5874 1.5952 1.5952 4.2364 4.2364 4.2509 4.2509 4.3189 4.3189 8.4388 8.4388 8.6121 8.6121 8.6382 8.6382 8.6413 8.6413 k = 0.5000 0.5000 0.4138 ( 6632 PWs) bands (ev): -21.8258 -21.8258 -21.8256 -21.8256 -21.8256 -21.8256 -10.3101 -10.3101 -9.8347 -9.8347 -6.7879 -6.7879 -6.7852 -6.7852 -6.3180 -6.3180 -6.2064 -6.2064 -5.6837 -5.6837 -5.6770 -5.6770 -5.2764 -5.2764 -5.2581 -5.2581 -5.2058 -5.2058 1.1775 1.1775 1.5926 1.5926 1.5981 1.5981 4.2305 4.2305 4.2454 4.2454 4.2916 4.2916 8.4245 8.4245 8.6005 8.6005 8.6198 8.6198 8.6234 8.6234 k = 0.5000 0.5000 0.4310 ( 6620 PWs) bands (ev): -21.8257 -21.8257 -21.8256 -21.8256 -21.8256 -21.8256 -10.3096 -10.3096 -9.8386 -9.8386 -6.7896 -6.7896 -6.7879 -6.7879 -6.3152 -6.3152 -6.2099 -6.2099 -5.6804 -5.6804 -5.6761 -5.6761 -5.2691 -5.2691 -5.2577 -5.2577 -5.2038 -5.2038 1.1807 1.1807 1.5969 1.5969 1.6005 1.6005 4.2253 4.2253 4.2408 4.2408 4.2693 4.2693 8.4126 8.4126 8.5903 8.5903 8.6052 8.6052 8.6086 8.6086 k = 0.5000 0.5000 0.4483 ( 6628 PWs) bands (ev): -21.8256 -21.8256 -21.8256 -21.8256 -21.8256 -21.8256 -10.3092 -10.3092 -9.8416 -9.8416 -6.7910 -6.7910 -6.7901 -6.7901 -6.3131 -6.3131 -6.2125 -6.2125 -5.6778 -5.6778 -5.6755 -5.6755 -5.2636 -5.2636 -5.2574 -5.2574 -5.2019 -5.2019 1.1832 1.1832 1.6004 1.6004 1.6024 1.6024 4.2207 4.2207 4.2372 4.2372 4.2523 4.2523 8.4033 8.4033 8.5816 8.5816 8.5945 8.5945 8.5970 8.5970 k = 0.5000 0.5000 0.4655 ( 6644 PWs) bands (ev): -21.8256 -21.8256 -21.8256 -21.8256 -21.8256 -21.8256 -10.3089 -10.3089 -9.8438 -9.8438 -6.7920 -6.7920 -6.7916 -6.7916 -6.3115 -6.3115 -6.2145 -6.2145 -5.6760 -5.6760 -5.6750 -5.6750 -5.2598 -5.2598 -5.2571 -5.2571 -5.2003 -5.2003 1.1851 1.1851 1.6029 1.6029 1.6038 1.6038 4.2165 4.2165 4.2345 4.2345 4.2407 4.2407 8.3965 8.3965 8.5748 8.5748 8.5874 8.5874 8.5887 8.5887 k = 0.5000 0.5000 0.4828 ( 6692 PWs) bands (ev): -21.8256 -21.8256 -21.8256 -21.8256 -21.8256 -21.8256 -10.3087 -10.3087 -9.8451 -9.8451 -6.7926 -6.7926 -6.7925 -6.7925 -6.3106 -6.3106 -6.2156 -6.2156 -5.6749 -5.6749 -5.6747 -5.6747 -5.2576 -5.2576 -5.2570 -5.2570 -5.1993 -5.1993 1.1862 1.1862 1.6044 1.6044 1.6046 1.6046 4.2134 4.2134 4.2329 4.2329 4.2344 4.2344 8.3925 8.3925 8.5704 8.5704 8.5833 8.5833 8.5837 8.5837 k = 0.5000 0.5000 0.5000 ( 6704 PWs) bands (ev): -21.8256 -21.8256 -21.8256 -21.8256 -21.8256 -21.8256 -10.3087 -10.3087 -9.8456 -9.8456 -6.7928 -6.7928 -6.7928 -6.7928 -6.3103 -6.3103 -6.2160 -6.2160 -5.6746 -5.6746 -5.6746 -5.6746 -5.2569 -5.2569 -5.2569 -5.2569 -5.1989 -5.1989 1.1866 1.1866 1.6049 1.6049 1.6049 1.6049 4.2122 4.2122 4.2324 4.2324 4.2324 4.2324 8.3911 8.3911 8.5689 8.5689 8.5820 8.5820 8.5820 8.5820 Writing output data file Rb3BrO.save init_run : 0.36s CPU 0.72s WALL ( 1 calls) electrons : 121.68s CPU 124.50s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.11s WALL ( 1 calls) potinit : 0.02s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 121.68s CPU 124.50s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.06s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 225 calls) cegterg : 111.17s CPU 112.61s WALL ( 370 calls) Called by sum_band: Called by *egterg: h_psi : 66.24s CPU 67.44s WALL ( 5849 calls) s_psi : 3.64s CPU 3.54s WALL ( 5849 calls) g_psi : 0.24s CPU 0.23s WALL ( 5254 calls) cdiaghg : 35.50s CPU 35.69s WALL ( 5479 calls) cegterg:over : 4.66s CPU 4.90s WALL ( 5254 calls) cegterg:upda : 4.89s CPU 4.92s WALL ( 5254 calls) cegterg:last : 2.28s CPU 2.26s WALL ( 820 calls) cdiaghg:chol : 2.22s CPU 2.04s WALL ( 5479 calls) cdiaghg:inve : 1.42s CPU 1.31s WALL ( 5479 calls) cdiaghg:para : 1.98s CPU 2.03s WALL ( 10958 calls) Called by h_psi: h_psi:vloc : 58.39s CPU 59.25s WALL ( 5849 calls) h_psi:vnl : 7.63s CPU 7.96s WALL ( 5849 calls) add_vuspsi : 3.95s CPU 4.03s WALL ( 5849 calls) General routines calbec : 3.66s CPU 3.91s WALL ( 5849 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 54.77s CPU 55.34s WALL ( 513672 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.20s WALL ( 450 calls) Parallel routines fft_scatter : 20.48s CPU 20.67s WALL ( 513695 calls) PWSCF : 2m15.41s CPU 2m42.72s WALL This run was terminated on: 16: 6:39 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=