Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:18:28 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: ./KIO3.save/ file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 51 29 9 1649 719 119 Max 53 30 10 1651 734 123 Sum 1853 1069 325 59373 26145 4337 bravais-lattice index = 14 lattice parameter (alat) = 8.4452 a.u. unit-cell volume = 602.3204 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.445185 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) I 7.00 126.90450 I( 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= 275 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036364 k( 2) = ( 0.0000000 0.0138889 -0.0000000), wk = 0.0036364 k( 3) = ( 0.0000000 0.0277778 -0.0000000), wk = 0.0036364 k( 4) = ( 0.0000000 0.0416667 -0.0000000), wk = 0.0036364 k( 5) = ( 0.0000000 0.0555556 -0.0000000), wk = 0.0036364 k( 6) = ( 0.0000000 0.0694444 -0.0000000), wk = 0.0036364 k( 7) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0036364 k( 8) = ( 0.0000000 0.0972222 -0.0000000), wk = 0.0036364 k( 9) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0036364 k( 10) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0036364 k( 11) = ( 0.0000000 0.1388889 -0.0000000), wk = 0.0036364 k( 12) = ( 0.0000000 0.1527778 -0.0000000), wk = 0.0036364 k( 13) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0036364 k( 14) = ( 0.0000000 0.1805556 -0.0000000), wk = 0.0036364 k( 15) = ( 0.0000000 0.1944444 -0.0000000), wk = 0.0036364 k( 16) = ( 0.0000000 0.2083333 -0.0000000), wk = 0.0036364 k( 17) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0036364 k( 18) = ( 0.0000000 0.2361111 -0.0000000), wk = 0.0036364 k( 19) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0036364 k( 20) = ( 0.0000000 0.2638889 -0.0000000), wk = 0.0036364 k( 21) = ( 0.0000000 0.2777778 -0.0000000), wk = 0.0036364 k( 22) = ( 0.0000000 0.2916667 -0.0000000), wk = 0.0036364 k( 23) = ( 0.0000000 0.3055556 -0.0000000), wk = 0.0036364 k( 24) = ( 0.0000000 0.3194444 -0.0000000), wk = 0.0036364 k( 25) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0036364 k( 26) = ( 0.0000000 0.3472222 -0.0000000), wk = 0.0036364 k( 27) = ( 0.0000000 0.3611111 -0.0000000), wk = 0.0036364 k( 28) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0036364 k( 29) = ( 0.0000000 0.3888889 -0.0000000), wk = 0.0036364 k( 30) = ( 0.0000000 0.4027778 -0.0000000), wk = 0.0036364 k( 31) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0036364 k( 32) = ( 0.0000000 0.4305556 -0.0000000), wk = 0.0036364 k( 33) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0036364 k( 34) = ( 0.0000000 0.4583333 -0.0000000), wk = 0.0036364 k( 35) = ( 0.0000000 0.4722222 -0.0000000), wk = 0.0036364 k( 36) = ( 0.0000000 0.4861111 -0.0000000), wk = 0.0036364 k( 37) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0036364 k( 38) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0036364 k( 39) = ( 0.0138889 0.5000000 -0.0000000), wk = 0.0036364 k( 40) = ( 0.0277778 0.5000000 -0.0000000), wk = 0.0036364 k( 41) = ( 0.0416667 0.5000000 -0.0000000), wk = 0.0036364 k( 42) = ( 0.0555556 0.5000000 -0.0000000), wk = 0.0036364 k( 43) = ( 0.0694444 0.5000000 -0.0000000), wk = 0.0036364 k( 44) = ( 0.0833333 0.5000000 -0.0000000), wk = 0.0036364 k( 45) = ( 0.0972222 0.5000000 -0.0000000), wk = 0.0036364 k( 46) = ( 0.1111111 0.5000000 -0.0000000), wk = 0.0036364 k( 47) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0036364 k( 48) = ( 0.1388889 0.5000000 -0.0000000), wk = 0.0036364 k( 49) = ( 0.1527778 0.5000000 -0.0000000), wk = 0.0036364 k( 50) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0036364 k( 51) = ( 0.1805556 0.5000000 -0.0000000), wk = 0.0036364 k( 52) = ( 0.1944444 0.5000000 -0.0000000), wk = 0.0036364 k( 53) = ( 0.2083333 0.5000000 -0.0000000), wk = 0.0036364 k( 54) = ( 0.2222222 0.5000000 -0.0000000), wk = 0.0036364 k( 55) = ( 0.2361111 0.5000000 -0.0000000), wk = 0.0036364 k( 56) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0036364 k( 57) = ( 0.2638889 0.5000000 -0.0000000), wk = 0.0036364 k( 58) = ( 0.2777778 0.5000000 -0.0000000), wk = 0.0036364 k( 59) = ( 0.2916667 0.5000000 -0.0000000), wk = 0.0036364 k( 60) = ( 0.3055556 0.5000000 -0.0000000), wk = 0.0036364 k( 61) = ( 0.3194444 0.5000000 -0.0000000), wk = 0.0036364 k( 62) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0036364 k( 63) = ( 0.3472222 0.5000000 -0.0000000), wk = 0.0036364 k( 64) = ( 0.3611111 0.5000000 -0.0000000), wk = 0.0036364 k( 65) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0036364 k( 66) = ( 0.3888889 0.5000000 -0.0000000), wk = 0.0036364 k( 67) = ( 0.4027778 0.5000000 -0.0000000), wk = 0.0036364 k( 68) = ( 0.4166667 0.5000000 -0.0000000), wk = 0.0036364 k( 69) = ( 0.4305556 0.5000000 -0.0000000), wk = 0.0036364 k( 70) = ( 0.4444444 0.5000000 -0.0000000), wk = 0.0036364 k( 71) = ( 0.4583333 0.5000000 -0.0000000), wk = 0.0036364 k( 72) = ( 0.4722222 0.5000000 -0.0000000), wk = 0.0036364 k( 73) = ( 0.4861111 0.5000000 -0.0000000), wk = 0.0036364 k( 74) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0036364 k( 75) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0036364 k( 76) = ( 0.4900000 0.4900000 -0.0000000), wk = 0.0036364 k( 77) = ( 0.4800000 0.4800000 -0.0000000), wk = 0.0036364 k( 78) = ( 0.4700000 0.4700000 -0.0000000), wk = 0.0036364 k( 79) = ( 0.4600000 0.4600000 -0.0000000), wk = 0.0036364 k( 80) = ( 0.4500000 0.4500000 -0.0000000), wk = 0.0036364 k( 81) = ( 0.4400000 0.4400000 -0.0000000), wk = 0.0036364 k( 82) = ( 0.4300000 0.4300000 -0.0000000), wk = 0.0036364 k( 83) = ( 0.4200000 0.4200000 -0.0000000), wk = 0.0036364 k( 84) = ( 0.4100000 0.4100000 -0.0000000), wk = 0.0036364 k( 85) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0036364 k( 86) = ( 0.3900000 0.3900000 -0.0000000), wk = 0.0036364 k( 87) = ( 0.3800000 0.3800000 -0.0000000), wk = 0.0036364 k( 88) = ( 0.3700000 0.3700000 -0.0000000), wk = 0.0036364 k( 89) = ( 0.3600000 0.3600000 -0.0000000), wk = 0.0036364 k( 90) = ( 0.3500000 0.3500000 -0.0000000), wk = 0.0036364 k( 91) = ( 0.3400000 0.3400000 -0.0000000), wk = 0.0036364 k( 92) = ( 0.3300000 0.3300000 -0.0000000), wk = 0.0036364 k( 93) = ( 0.3200000 0.3200000 -0.0000000), wk = 0.0036364 k( 94) = ( 0.3100000 0.3100000 -0.0000000), wk = 0.0036364 k( 95) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0036364 k( 96) = ( 0.2900000 0.2900000 -0.0000000), wk = 0.0036364 k( 97) = ( 0.2800000 0.2800000 -0.0000000), wk = 0.0036364 k( 98) = ( 0.2700000 0.2700000 -0.0000000), wk = 0.0036364 k( 99) = ( 0.2600000 0.2600000 -0.0000000), wk = 0.0036364 k( 100) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0036364 k( 101) = ( 0.2400000 0.2400000 -0.0000000), wk = 0.0036364 k( 102) = ( 0.2300000 0.2300000 -0.0000000), wk = 0.0036364 k( 103) = ( 0.2200000 0.2200000 -0.0000000), wk = 0.0036364 k( 104) = ( 0.2100000 0.2100000 -0.0000000), wk = 0.0036364 k( 105) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0036364 k( 106) = ( 0.1900000 0.1900000 -0.0000000), wk = 0.0036364 k( 107) = ( 0.1800000 0.1800000 -0.0000000), wk = 0.0036364 k( 108) = ( 0.1700000 0.1700000 -0.0000000), wk = 0.0036364 k( 109) = ( 0.1600000 0.1600000 -0.0000000), wk = 0.0036364 k( 110) = ( 0.1500000 0.1500000 -0.0000000), wk = 0.0036364 k( 111) = ( 0.1400000 0.1400000 -0.0000000), wk = 0.0036364 k( 112) = ( 0.1300000 0.1300000 -0.0000000), wk = 0.0036364 k( 113) = ( 0.1200000 0.1200000 -0.0000000), wk = 0.0036364 k( 114) = ( 0.1100000 0.1100000 -0.0000000), wk = 0.0036364 k( 115) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0036364 k( 116) = ( 0.0900000 0.0900000 -0.0000000), wk = 0.0036364 k( 117) = ( 0.0800000 0.0800000 -0.0000000), wk = 0.0036364 k( 118) = ( 0.0700000 0.0700000 -0.0000000), wk = 0.0036364 k( 119) = ( 0.0600000 0.0600000 -0.0000000), wk = 0.0036364 k( 120) = ( 0.0500000 0.0500000 -0.0000000), wk = 0.0036364 k( 121) = ( 0.0400000 0.0400000 -0.0000000), wk = 0.0036364 k( 122) = ( 0.0300000 0.0300000 -0.0000000), wk = 0.0036364 k( 123) = ( 0.0200000 0.0200000 -0.0000000), wk = 0.0036364 k( 124) = ( 0.0100000 0.0100000 -0.0000000), wk = 0.0036364 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036364 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036364 k( 127) = ( 0.0081967 0.0081967 0.0081967), wk = 0.0036364 k( 128) = ( 0.0163934 0.0163934 0.0163934), wk = 0.0036364 k( 129) = ( 0.0245902 0.0245902 0.0245902), wk = 0.0036364 k( 130) = ( 0.0327869 0.0327869 0.0327869), wk = 0.0036364 k( 131) = ( 0.0409836 0.0409836 0.0409836), wk = 0.0036364 k( 132) = ( 0.0491803 0.0491803 0.0491803), wk = 0.0036364 k( 133) = ( 0.0573770 0.0573770 0.0573770), wk = 0.0036364 k( 134) = ( 0.0655738 0.0655738 0.0655738), wk = 0.0036364 k( 135) = ( 0.0737705 0.0737705 0.0737705), wk = 0.0036364 k( 136) = ( 0.0819672 0.0819672 0.0819672), wk = 0.0036364 k( 137) = ( 0.0901639 0.0901639 0.0901639), wk = 0.0036364 k( 138) = ( 0.0983607 0.0983607 0.0983607), wk = 0.0036364 k( 139) = ( 0.1065574 0.1065574 0.1065574), wk = 0.0036364 k( 140) = ( 0.1147541 0.1147541 0.1147541), wk = 0.0036364 k( 141) = ( 0.1229508 0.1229508 0.1229508), wk = 0.0036364 k( 142) = ( 0.1311475 0.1311475 0.1311475), wk = 0.0036364 k( 143) = ( 0.1393443 0.1393443 0.1393443), wk = 0.0036364 k( 144) = ( 0.1475410 0.1475410 0.1475410), wk = 0.0036364 k( 145) = ( 0.1557377 0.1557377 0.1557377), wk = 0.0036364 k( 146) = ( 0.1639344 0.1639344 0.1639344), wk = 0.0036364 k( 147) = ( 0.1721312 0.1721311 0.1721311), wk = 0.0036364 k( 148) = ( 0.1803279 0.1803279 0.1803279), wk = 0.0036364 k( 149) = ( 0.1885246 0.1885246 0.1885246), wk = 0.0036364 k( 150) = ( 0.1967213 0.1967213 0.1967213), wk = 0.0036364 k( 151) = ( 0.2049180 0.2049180 0.2049180), wk = 0.0036364 k( 152) = ( 0.2131147 0.2131147 0.2131147), wk = 0.0036364 k( 153) = ( 0.2213115 0.2213115 0.2213115), wk = 0.0036364 k( 154) = ( 0.2295082 0.2295082 0.2295082), wk = 0.0036364 k( 155) = ( 0.2377049 0.2377049 0.2377049), wk = 0.0036364 k( 156) = ( 0.2459016 0.2459016 0.2459016), wk = 0.0036364 k( 157) = ( 0.2540984 0.2540984 0.2540984), wk = 0.0036364 k( 158) = ( 0.2622951 0.2622951 0.2622951), wk = 0.0036364 k( 159) = ( 0.2704918 0.2704918 0.2704918), wk = 0.0036364 k( 160) = ( 0.2786885 0.2786885 0.2786885), wk = 0.0036364 k( 161) = ( 0.2868852 0.2868852 0.2868852), wk = 0.0036364 k( 162) = ( 0.2950820 0.2950820 0.2950820), wk = 0.0036364 k( 163) = ( 0.3032787 0.3032787 0.3032787), wk = 0.0036364 k( 164) = ( 0.3114754 0.3114754 0.3114754), wk = 0.0036364 k( 165) = ( 0.3196721 0.3196721 0.3196721), wk = 0.0036364 k( 166) = ( 0.3278688 0.3278688 0.3278688), wk = 0.0036364 k( 167) = ( 0.3360656 0.3360656 0.3360656), wk = 0.0036364 k( 168) = ( 0.3442623 0.3442623 0.3442623), wk = 0.0036364 k( 169) = ( 0.3524590 0.3524590 0.3524590), wk = 0.0036364 k( 170) = ( 0.3606557 0.3606557 0.3606557), wk = 0.0036364 k( 171) = ( 0.3688525 0.3688525 0.3688525), wk = 0.0036364 k( 172) = ( 0.3770492 0.3770492 0.3770492), wk = 0.0036364 k( 173) = ( 0.3852459 0.3852459 0.3852459), wk = 0.0036364 k( 174) = ( 0.3934426 0.3934426 0.3934426), wk = 0.0036364 k( 175) = ( 0.4016393 0.4016393 0.4016393), wk = 0.0036364 k( 176) = ( 0.4098361 0.4098361 0.4098361), wk = 0.0036364 k( 177) = ( 0.4180328 0.4180328 0.4180328), wk = 0.0036364 k( 178) = ( 0.4262295 0.4262295 0.4262295), wk = 0.0036364 k( 179) = ( 0.4344262 0.4344262 0.4344262), wk = 0.0036364 k( 180) = ( 0.4426230 0.4426229 0.4426229), wk = 0.0036364 k( 181) = ( 0.4508197 0.4508197 0.4508197), wk = 0.0036364 k( 182) = ( 0.4590164 0.4590164 0.4590164), wk = 0.0036364 k( 183) = ( 0.4672131 0.4672131 0.4672131), wk = 0.0036364 k( 184) = ( 0.4754098 0.4754098 0.4754098), wk = 0.0036364 k( 185) = ( 0.4836066 0.4836066 0.4836066), wk = 0.0036364 k( 186) = ( 0.4918033 0.4918033 0.4918033), wk = 0.0036364 k( 187) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036364 k( 188) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036364 k( 189) = ( 0.4900000 0.5000000 0.4900000), wk = 0.0036364 k( 190) = ( 0.4800000 0.5000000 0.4800000), wk = 0.0036364 k( 191) = ( 0.4700000 0.5000000 0.4700000), wk = 0.0036364 k( 192) = ( 0.4600000 0.5000000 0.4600000), wk = 0.0036364 k( 193) = ( 0.4500000 0.5000000 0.4500000), wk = 0.0036364 k( 194) = ( 0.4400000 0.5000000 0.4400000), wk = 0.0036364 k( 195) = ( 0.4300000 0.5000000 0.4300000), wk = 0.0036364 k( 196) = ( 0.4200000 0.5000000 0.4200000), wk = 0.0036364 k( 197) = ( 0.4100000 0.5000000 0.4100000), wk = 0.0036364 k( 198) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0036364 k( 199) = ( 0.3900000 0.5000000 0.3900000), wk = 0.0036364 k( 200) = ( 0.3800000 0.5000000 0.3800000), wk = 0.0036364 k( 201) = ( 0.3700000 0.5000000 0.3700000), wk = 0.0036364 k( 202) = ( 0.3600000 0.5000000 0.3600000), wk = 0.0036364 k( 203) = ( 0.3500000 0.5000000 0.3500000), wk = 0.0036364 k( 204) = ( 0.3400000 0.5000000 0.3400000), wk = 0.0036364 k( 205) = ( 0.3300000 0.5000000 0.3300000), wk = 0.0036364 k( 206) = ( 0.3200000 0.5000000 0.3200000), wk = 0.0036364 k( 207) = ( 0.3100000 0.5000000 0.3100000), wk = 0.0036364 k( 208) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0036364 k( 209) = ( 0.2900000 0.5000000 0.2900000), wk = 0.0036364 k( 210) = ( 0.2800000 0.5000000 0.2800000), wk = 0.0036364 k( 211) = ( 0.2700000 0.5000000 0.2700000), wk = 0.0036364 k( 212) = ( 0.2600000 0.5000000 0.2600000), wk = 0.0036364 k( 213) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0036364 k( 214) = ( 0.2400000 0.5000000 0.2400000), wk = 0.0036364 k( 215) = ( 0.2300000 0.5000000 0.2300000), wk = 0.0036364 k( 216) = ( 0.2200000 0.5000000 0.2200000), wk = 0.0036364 k( 217) = ( 0.2100000 0.5000000 0.2100000), wk = 0.0036364 k( 218) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0036364 k( 219) = ( 0.1900000 0.5000000 0.1900000), wk = 0.0036364 k( 220) = ( 0.1800000 0.5000000 0.1800000), wk = 0.0036364 k( 221) = ( 0.1700000 0.5000000 0.1700000), wk = 0.0036364 k( 222) = ( 0.1600000 0.5000000 0.1600000), wk = 0.0036364 k( 223) = ( 0.1500000 0.5000000 0.1500000), wk = 0.0036364 k( 224) = ( 0.1400000 0.5000000 0.1400000), wk = 0.0036364 k( 225) = ( 0.1300000 0.5000000 0.1300000), wk = 0.0036364 k( 226) = ( 0.1200000 0.5000000 0.1200000), wk = 0.0036364 k( 227) = ( 0.1100000 0.5000000 0.1100000), wk = 0.0036364 k( 228) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0036364 k( 229) = ( 0.0900000 0.5000000 0.0900000), wk = 0.0036364 k( 230) = ( 0.0800000 0.5000000 0.0800000), wk = 0.0036364 k( 231) = ( 0.0700000 0.5000000 0.0700000), wk = 0.0036364 k( 232) = ( 0.0600000 0.5000000 0.0600000), wk = 0.0036364 k( 233) = ( 0.0500000 0.5000000 0.0500000), wk = 0.0036364 k( 234) = ( 0.0400000 0.5000000 0.0400000), wk = 0.0036364 k( 235) = ( 0.0300000 0.5000000 0.0300000), wk = 0.0036364 k( 236) = ( 0.0200000 0.5000000 0.0200000), wk = 0.0036364 k( 237) = ( 0.0100000 0.5000000 0.0100000), wk = 0.0036364 k( 238) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0036364 k( 239) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0036364 k( 240) = ( 0.5000000 0.5000000 0.0138889), wk = 0.0036364 k( 241) = ( 0.5000000 0.5000000 0.0277778), wk = 0.0036364 k( 242) = ( 0.5000000 0.5000000 0.0416667), wk = 0.0036364 k( 243) = ( 0.5000000 0.5000000 0.0555556), wk = 0.0036364 k( 244) = ( 0.5000000 0.5000000 0.0694444), wk = 0.0036364 k( 245) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0036364 k( 246) = ( 0.5000000 0.5000000 0.0972222), wk = 0.0036364 k( 247) = ( 0.5000000 0.5000000 0.1111111), wk = 0.0036364 k( 248) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0036364 k( 249) = ( 0.5000000 0.5000000 0.1388889), wk = 0.0036364 k( 250) = ( 0.5000000 0.5000000 0.1527778), wk = 0.0036364 k( 251) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0036364 k( 252) = ( 0.5000000 0.5000000 0.1805556), wk = 0.0036364 k( 253) = ( 0.5000000 0.5000000 0.1944444), wk = 0.0036364 k( 254) = ( 0.5000000 0.5000000 0.2083333), wk = 0.0036364 k( 255) = ( 0.5000000 0.5000000 0.2222222), wk = 0.0036364 k( 256) = ( 0.5000000 0.5000000 0.2361111), wk = 0.0036364 k( 257) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0036364 k( 258) = ( 0.5000000 0.5000000 0.2638889), wk = 0.0036364 k( 259) = ( 0.5000000 0.5000000 0.2777778), wk = 0.0036364 k( 260) = ( 0.5000000 0.5000000 0.2916667), wk = 0.0036364 k( 261) = ( 0.5000000 0.5000000 0.3055556), wk = 0.0036364 k( 262) = ( 0.5000000 0.5000000 0.3194444), wk = 0.0036364 k( 263) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0036364 k( 264) = ( 0.5000000 0.5000000 0.3472222), wk = 0.0036364 k( 265) = ( 0.5000000 0.5000000 0.3611111), wk = 0.0036364 k( 266) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0036364 k( 267) = ( 0.5000000 0.5000000 0.3888889), wk = 0.0036364 k( 268) = ( 0.5000000 0.5000000 0.4027778), wk = 0.0036364 k( 269) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0036364 k( 270) = ( 0.5000000 0.5000000 0.4305556), wk = 0.0036364 k( 271) = ( 0.5000000 0.5000000 0.4444444), wk = 0.0036364 k( 272) = ( 0.5000000 0.5000000 0.4583333), wk = 0.0036364 k( 273) = ( 0.5000000 0.5000000 0.4722222), wk = 0.0036364 k( 274) = ( 0.5000000 0.5000000 0.4861111), wk = 0.0036364 k( 275) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036364 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036364 k( 2) = ( 0.0000000 0.0138889 0.0000000), wk = 0.0036364 k( 3) = ( 0.0000000 0.0277778 0.0000000), wk = 0.0036364 k( 4) = ( 0.0000000 0.0416667 0.0000000), wk = 0.0036364 k( 5) = ( 0.0000000 0.0555556 0.0000000), wk = 0.0036364 k( 6) = ( 0.0000000 0.0694444 0.0000000), wk = 0.0036364 k( 7) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0036364 k( 8) = ( 0.0000000 0.0972222 0.0000000), wk = 0.0036364 k( 9) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0036364 k( 10) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0036364 k( 11) = ( 0.0000000 0.1388889 0.0000000), wk = 0.0036364 k( 12) = ( 0.0000000 0.1527778 0.0000000), wk = 0.0036364 k( 13) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0036364 k( 14) = ( 0.0000000 0.1805556 0.0000000), wk = 0.0036364 k( 15) = ( 0.0000000 0.1944444 0.0000000), wk = 0.0036364 k( 16) = ( 0.0000000 0.2083333 0.0000000), wk = 0.0036364 k( 17) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0036364 k( 18) = ( 0.0000000 0.2361111 0.0000000), wk = 0.0036364 k( 19) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0036364 k( 20) = ( 0.0000000 0.2638889 0.0000000), wk = 0.0036364 k( 21) = ( 0.0000000 0.2777778 0.0000000), wk = 0.0036364 k( 22) = ( 0.0000000 0.2916667 0.0000000), wk = 0.0036364 k( 23) = ( 0.0000000 0.3055556 0.0000000), wk = 0.0036364 k( 24) = ( 0.0000000 0.3194444 0.0000000), wk = 0.0036364 k( 25) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0036364 k( 26) = ( 0.0000000 0.3472222 0.0000000), wk = 0.0036364 k( 27) = ( 0.0000000 0.3611111 0.0000000), wk = 0.0036364 k( 28) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0036364 k( 29) = ( 0.0000000 0.3888889 0.0000000), wk = 0.0036364 k( 30) = ( 0.0000000 0.4027778 0.0000000), wk = 0.0036364 k( 31) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0036364 k( 32) = ( 0.0000000 0.4305556 0.0000000), wk = 0.0036364 k( 33) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0036364 k( 34) = ( 0.0000000 0.4583333 0.0000000), wk = 0.0036364 k( 35) = ( 0.0000000 0.4722222 0.0000000), wk = 0.0036364 k( 36) = ( 0.0000000 0.4861111 0.0000000), wk = 0.0036364 k( 37) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0036364 k( 38) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0036364 k( 39) = ( 0.0138889 0.5000000 0.0000000), wk = 0.0036364 k( 40) = ( 0.0277778 0.5000000 0.0000000), wk = 0.0036364 k( 41) = ( 0.0416667 0.5000000 0.0000000), wk = 0.0036364 k( 42) = ( 0.0555556 0.5000000 0.0000000), wk = 0.0036364 k( 43) = ( 0.0694444 0.5000000 0.0000000), wk = 0.0036364 k( 44) = ( 0.0833333 0.5000000 0.0000000), wk = 0.0036364 k( 45) = ( 0.0972222 0.5000000 0.0000000), wk = 0.0036364 k( 46) = ( 0.1111111 0.5000000 0.0000000), wk = 0.0036364 k( 47) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0036364 k( 48) = ( 0.1388889 0.5000000 0.0000000), wk = 0.0036364 k( 49) = ( 0.1527778 0.5000000 0.0000000), wk = 0.0036364 k( 50) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0036364 k( 51) = ( 0.1805556 0.5000000 0.0000000), wk = 0.0036364 k( 52) = ( 0.1944444 0.5000000 0.0000000), wk = 0.0036364 k( 53) = ( 0.2083333 0.5000000 0.0000000), wk = 0.0036364 k( 54) = ( 0.2222222 0.5000000 0.0000000), wk = 0.0036364 k( 55) = ( 0.2361111 0.5000000 0.0000000), wk = 0.0036364 k( 56) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0036364 k( 57) = ( 0.2638889 0.5000000 0.0000000), wk = 0.0036364 k( 58) = ( 0.2777778 0.5000000 0.0000000), wk = 0.0036364 k( 59) = ( 0.2916667 0.5000000 0.0000000), wk = 0.0036364 k( 60) = ( 0.3055556 0.5000000 0.0000000), wk = 0.0036364 k( 61) = ( 0.3194444 0.5000000 0.0000000), wk = 0.0036364 k( 62) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0036364 k( 63) = ( 0.3472222 0.5000000 -0.0000000), wk = 0.0036364 k( 64) = ( 0.3611111 0.5000000 0.0000000), wk = 0.0036364 k( 65) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0036364 k( 66) = ( 0.3888889 0.5000000 0.0000000), wk = 0.0036364 k( 67) = ( 0.4027778 0.5000000 0.0000000), wk = 0.0036364 k( 68) = ( 0.4166667 0.5000000 0.0000000), wk = 0.0036364 k( 69) = ( 0.4305556 0.5000000 0.0000000), wk = 0.0036364 k( 70) = ( 0.4444444 0.5000000 0.0000000), wk = 0.0036364 k( 71) = ( 0.4583333 0.5000000 0.0000000), wk = 0.0036364 k( 72) = ( 0.4722222 0.5000000 0.0000000), wk = 0.0036364 k( 73) = ( 0.4861111 0.5000000 0.0000000), wk = 0.0036364 k( 74) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0036364 k( 75) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0036364 k( 76) = ( 0.4900000 0.4900000 0.0000000), wk = 0.0036364 k( 77) = ( 0.4800000 0.4800000 0.0000000), wk = 0.0036364 k( 78) = ( 0.4700000 0.4700000 0.0000000), wk = 0.0036364 k( 79) = ( 0.4600000 0.4600000 0.0000000), wk = 0.0036364 k( 80) = ( 0.4500000 0.4500000 0.0000000), wk = 0.0036364 k( 81) = ( 0.4400000 0.4400000 0.0000000), wk = 0.0036364 k( 82) = ( 0.4300000 0.4300000 0.0000000), wk = 0.0036364 k( 83) = ( 0.4200000 0.4200000 0.0000000), wk = 0.0036364 k( 84) = ( 0.4100000 0.4100000 0.0000000), wk = 0.0036364 k( 85) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0036364 k( 86) = ( 0.3900000 0.3900000 0.0000000), wk = 0.0036364 k( 87) = ( 0.3800000 0.3800000 0.0000000), wk = 0.0036364 k( 88) = ( 0.3700000 0.3700000 0.0000000), wk = 0.0036364 k( 89) = ( 0.3600000 0.3600000 0.0000000), wk = 0.0036364 k( 90) = ( 0.3500000 0.3500000 0.0000000), wk = 0.0036364 k( 91) = ( 0.3400000 0.3400000 0.0000000), wk = 0.0036364 k( 92) = ( 0.3300000 0.3300000 0.0000000), wk = 0.0036364 k( 93) = ( 0.3200000 0.3200000 0.0000000), wk = 0.0036364 k( 94) = ( 0.3100000 0.3100000 0.0000000), wk = 0.0036364 k( 95) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0036364 k( 96) = ( 0.2900000 0.2900000 0.0000000), wk = 0.0036364 k( 97) = ( 0.2800000 0.2800000 0.0000000), wk = 0.0036364 k( 98) = ( 0.2700000 0.2700000 0.0000000), wk = 0.0036364 k( 99) = ( 0.2600000 0.2600000 0.0000000), wk = 0.0036364 k( 100) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0036364 k( 101) = ( 0.2400000 0.2400000 0.0000000), wk = 0.0036364 k( 102) = ( 0.2300000 0.2300000 0.0000000), wk = 0.0036364 k( 103) = ( 0.2200000 0.2200000 0.0000000), wk = 0.0036364 k( 104) = ( 0.2100000 0.2100000 0.0000000), wk = 0.0036364 k( 105) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0036364 k( 106) = ( 0.1900000 0.1900000 0.0000000), wk = 0.0036364 k( 107) = ( 0.1800000 0.1800000 0.0000000), wk = 0.0036364 k( 108) = ( 0.1700000 0.1700000 0.0000000), wk = 0.0036364 k( 109) = ( 0.1600000 0.1600000 0.0000000), wk = 0.0036364 k( 110) = ( 0.1500000 0.1500000 0.0000000), wk = 0.0036364 k( 111) = ( 0.1400000 0.1400000 0.0000000), wk = 0.0036364 k( 112) = ( 0.1300000 0.1300000 0.0000000), wk = 0.0036364 k( 113) = ( 0.1200000 0.1200000 0.0000000), wk = 0.0036364 k( 114) = ( 0.1100000 0.1100000 0.0000000), wk = 0.0036364 k( 115) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0036364 k( 116) = ( 0.0900000 0.0900000 0.0000000), wk = 0.0036364 k( 117) = ( 0.0800000 0.0800000 0.0000000), wk = 0.0036364 k( 118) = ( 0.0700000 0.0700000 0.0000000), wk = 0.0036364 k( 119) = ( 0.0600000 0.0600000 0.0000000), wk = 0.0036364 k( 120) = ( 0.0500000 0.0500000 0.0000000), wk = 0.0036364 k( 121) = ( 0.0400000 0.0400000 0.0000000), wk = 0.0036364 k( 122) = ( 0.0300000 0.0300000 0.0000000), wk = 0.0036364 k( 123) = ( 0.0200000 0.0200000 0.0000000), wk = 0.0036364 k( 124) = ( 0.0100000 0.0100000 0.0000000), wk = 0.0036364 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036364 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036364 k( 127) = ( 0.0081967 0.0081967 0.0081967), wk = 0.0036364 k( 128) = ( 0.0163934 0.0163934 0.0163934), wk = 0.0036364 k( 129) = ( 0.0245902 0.0245902 0.0245902), wk = 0.0036364 k( 130) = ( 0.0327869 0.0327869 0.0327869), wk = 0.0036364 k( 131) = ( 0.0409836 0.0409836 0.0409836), wk = 0.0036364 k( 132) = ( 0.0491803 0.0491803 0.0491803), wk = 0.0036364 k( 133) = ( 0.0573770 0.0573770 0.0573770), wk = 0.0036364 k( 134) = ( 0.0655738 0.0655738 0.0655738), wk = 0.0036364 k( 135) = ( 0.0737705 0.0737705 0.0737705), wk = 0.0036364 k( 136) = ( 0.0819672 0.0819672 0.0819672), wk = 0.0036364 k( 137) = ( 0.0901639 0.0901639 0.0901639), wk = 0.0036364 k( 138) = ( 0.0983607 0.0983607 0.0983607), wk = 0.0036364 k( 139) = ( 0.1065574 0.1065574 0.1065574), wk = 0.0036364 k( 140) = ( 0.1147541 0.1147541 0.1147541), wk = 0.0036364 k( 141) = ( 0.1229508 0.1229508 0.1229508), wk = 0.0036364 k( 142) = ( 0.1311475 0.1311475 0.1311475), wk = 0.0036364 k( 143) = ( 0.1393443 0.1393443 0.1393443), wk = 0.0036364 k( 144) = ( 0.1475410 0.1475410 0.1475410), wk = 0.0036364 k( 145) = ( 0.1557377 0.1557377 0.1557377), wk = 0.0036364 k( 146) = ( 0.1639344 0.1639344 0.1639344), wk = 0.0036364 k( 147) = ( 0.1721312 0.1721312 0.1721312), wk = 0.0036364 k( 148) = ( 0.1803279 0.1803279 0.1803279), wk = 0.0036364 k( 149) = ( 0.1885246 0.1885246 0.1885246), wk = 0.0036364 k( 150) = ( 0.1967213 0.1967213 0.1967213), wk = 0.0036364 k( 151) = ( 0.2049180 0.2049180 0.2049180), wk = 0.0036364 k( 152) = ( 0.2131147 0.2131147 0.2131147), wk = 0.0036364 k( 153) = ( 0.2213115 0.2213115 0.2213115), wk = 0.0036364 k( 154) = ( 0.2295082 0.2295082 0.2295082), wk = 0.0036364 k( 155) = ( 0.2377049 0.2377049 0.2377049), wk = 0.0036364 k( 156) = ( 0.2459016 0.2459016 0.2459016), wk = 0.0036364 k( 157) = ( 0.2540984 0.2540984 0.2540984), wk = 0.0036364 k( 158) = ( 0.2622951 0.2622951 0.2622951), wk = 0.0036364 k( 159) = ( 0.2704918 0.2704918 0.2704918), wk = 0.0036364 k( 160) = ( 0.2786885 0.2786885 0.2786885), wk = 0.0036364 k( 161) = ( 0.2868852 0.2868852 0.2868852), wk = 0.0036364 k( 162) = ( 0.2950820 0.2950820 0.2950820), wk = 0.0036364 k( 163) = ( 0.3032787 0.3032787 0.3032787), wk = 0.0036364 k( 164) = ( 0.3114754 0.3114754 0.3114754), wk = 0.0036364 k( 165) = ( 0.3196721 0.3196721 0.3196721), wk = 0.0036364 k( 166) = ( 0.3278688 0.3278688 0.3278688), wk = 0.0036364 k( 167) = ( 0.3360656 0.3360656 0.3360656), wk = 0.0036364 k( 168) = ( 0.3442623 0.3442623 0.3442623), wk = 0.0036364 k( 169) = ( 0.3524590 0.3524590 0.3524590), wk = 0.0036364 k( 170) = ( 0.3606557 0.3606557 0.3606557), wk = 0.0036364 k( 171) = ( 0.3688525 0.3688525 0.3688525), wk = 0.0036364 k( 172) = ( 0.3770492 0.3770492 0.3770492), wk = 0.0036364 k( 173) = ( 0.3852459 0.3852459 0.3852459), wk = 0.0036364 k( 174) = ( 0.3934426 0.3934426 0.3934426), wk = 0.0036364 k( 175) = ( 0.4016393 0.4016393 0.4016393), wk = 0.0036364 k( 176) = ( 0.4098361 0.4098361 0.4098361), wk = 0.0036364 k( 177) = ( 0.4180328 0.4180328 0.4180328), wk = 0.0036364 k( 178) = ( 0.4262295 0.4262295 0.4262295), wk = 0.0036364 k( 179) = ( 0.4344262 0.4344262 0.4344262), wk = 0.0036364 k( 180) = ( 0.4426230 0.4426230 0.4426230), wk = 0.0036364 k( 181) = ( 0.4508197 0.4508197 0.4508197), wk = 0.0036364 k( 182) = ( 0.4590164 0.4590164 0.4590164), wk = 0.0036364 k( 183) = ( 0.4672131 0.4672131 0.4672131), wk = 0.0036364 k( 184) = ( 0.4754098 0.4754098 0.4754098), wk = 0.0036364 k( 185) = ( 0.4836066 0.4836066 0.4836066), wk = 0.0036364 k( 186) = ( 0.4918033 0.4918033 0.4918033), wk = 0.0036364 k( 187) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036364 k( 188) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036364 k( 189) = ( 0.4900000 0.5000000 0.4900000), wk = 0.0036364 k( 190) = ( 0.4800000 0.5000000 0.4800000), wk = 0.0036364 k( 191) = ( 0.4700000 0.5000000 0.4700000), wk = 0.0036364 k( 192) = ( 0.4600000 0.5000000 0.4600000), wk = 0.0036364 k( 193) = ( 0.4500000 0.5000000 0.4500000), wk = 0.0036364 k( 194) = ( 0.4400000 0.5000000 0.4400000), wk = 0.0036364 k( 195) = ( 0.4300000 0.5000000 0.4300000), wk = 0.0036364 k( 196) = ( 0.4200000 0.5000000 0.4200000), wk = 0.0036364 k( 197) = ( 0.4100000 0.5000000 0.4100000), wk = 0.0036364 k( 198) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0036364 k( 199) = ( 0.3900000 0.5000000 0.3900000), wk = 0.0036364 k( 200) = ( 0.3800000 0.5000000 0.3800000), wk = 0.0036364 k( 201) = ( 0.3700000 0.5000000 0.3700000), wk = 0.0036364 k( 202) = ( 0.3600000 0.5000000 0.3600000), wk = 0.0036364 k( 203) = ( 0.3500000 0.5000000 0.3500000), wk = 0.0036364 k( 204) = ( 0.3400000 0.5000000 0.3400000), wk = 0.0036364 k( 205) = ( 0.3300000 0.5000000 0.3300000), wk = 0.0036364 k( 206) = ( 0.3200000 0.5000000 0.3200000), wk = 0.0036364 k( 207) = ( 0.3100000 0.5000000 0.3100000), wk = 0.0036364 k( 208) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0036364 k( 209) = ( 0.2900000 0.5000000 0.2900000), wk = 0.0036364 k( 210) = ( 0.2800000 0.5000000 0.2800000), wk = 0.0036364 k( 211) = ( 0.2700000 0.5000000 0.2700000), wk = 0.0036364 k( 212) = ( 0.2600000 0.5000000 0.2600000), wk = 0.0036364 k( 213) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0036364 k( 214) = ( 0.2400000 0.5000000 0.2400000), wk = 0.0036364 k( 215) = ( 0.2300000 0.5000000 0.2300000), wk = 0.0036364 k( 216) = ( 0.2200000 0.5000000 0.2200000), wk = 0.0036364 k( 217) = ( 0.2100000 0.5000000 0.2100000), wk = 0.0036364 k( 218) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0036364 k( 219) = ( 0.1900000 0.5000000 0.1900000), wk = 0.0036364 k( 220) = ( 0.1800000 0.5000000 0.1800000), wk = 0.0036364 k( 221) = ( 0.1700000 0.5000000 0.1700000), wk = 0.0036364 k( 222) = ( 0.1600000 0.5000000 0.1600000), wk = 0.0036364 k( 223) = ( 0.1500000 0.5000000 0.1500000), wk = 0.0036364 k( 224) = ( 0.1400000 0.5000000 0.1400000), wk = 0.0036364 k( 225) = ( 0.1300000 0.5000000 0.1300000), wk = 0.0036364 k( 226) = ( 0.1200000 0.5000000 0.1200000), wk = 0.0036364 k( 227) = ( 0.1100000 0.5000000 0.1100000), wk = 0.0036364 k( 228) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0036364 k( 229) = ( 0.0900000 0.5000000 0.0900000), wk = 0.0036364 k( 230) = ( 0.0800000 0.5000000 0.0800000), wk = 0.0036364 k( 231) = ( 0.0700000 0.5000000 0.0700000), wk = 0.0036364 k( 232) = ( 0.0600000 0.5000000 0.0600000), wk = 0.0036364 k( 233) = ( 0.0500000 0.5000000 0.0500000), wk = 0.0036364 k( 234) = ( 0.0400000 0.5000000 0.0400000), wk = 0.0036364 k( 235) = ( 0.0300000 0.5000000 0.0300000), wk = 0.0036364 k( 236) = ( 0.0200000 0.5000000 0.0200000), wk = 0.0036364 k( 237) = ( 0.0100000 0.5000000 0.0100000), wk = 0.0036364 k( 238) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0036364 k( 239) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0036364 k( 240) = ( 0.5000000 0.5000000 0.0138889), wk = 0.0036364 k( 241) = ( 0.5000000 0.5000000 0.0277778), wk = 0.0036364 k( 242) = ( 0.5000000 0.5000000 0.0416667), wk = 0.0036364 k( 243) = ( 0.5000000 0.5000000 0.0555556), wk = 0.0036364 k( 244) = ( 0.5000000 0.5000000 0.0694444), wk = 0.0036364 k( 245) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0036364 k( 246) = ( 0.5000000 0.5000000 0.0972222), wk = 0.0036364 k( 247) = ( 0.5000000 0.5000000 0.1111111), wk = 0.0036364 k( 248) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0036364 k( 249) = ( 0.5000000 0.5000000 0.1388889), wk = 0.0036364 k( 250) = ( 0.5000000 0.5000000 0.1527778), wk = 0.0036364 k( 251) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0036364 k( 252) = ( 0.5000000 0.5000000 0.1805556), wk = 0.0036364 k( 253) = ( 0.5000000 0.5000000 0.1944444), wk = 0.0036364 k( 254) = ( 0.5000000 0.5000000 0.2083333), wk = 0.0036364 k( 255) = ( 0.5000000 0.5000000 0.2222222), wk = 0.0036364 k( 256) = ( 0.5000000 0.5000000 0.2361111), wk = 0.0036364 k( 257) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0036364 k( 258) = ( 0.5000000 0.5000000 0.2638889), wk = 0.0036364 k( 259) = ( 0.5000000 0.5000000 0.2777778), wk = 0.0036364 k( 260) = ( 0.5000000 0.5000000 0.2916667), wk = 0.0036364 k( 261) = ( 0.5000000 0.5000000 0.3055556), wk = 0.0036364 k( 262) = ( 0.5000000 0.5000000 0.3194444), wk = 0.0036364 k( 263) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0036364 k( 264) = ( 0.5000000 0.5000000 0.3472222), wk = 0.0036364 k( 265) = ( 0.5000000 0.5000000 0.3611111), wk = 0.0036364 k( 266) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0036364 k( 267) = ( 0.5000000 0.5000000 0.3888889), wk = 0.0036364 k( 268) = ( 0.5000000 0.5000000 0.4027778), wk = 0.0036364 k( 269) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0036364 k( 270) = ( 0.5000000 0.5000000 0.4305556), wk = 0.0036364 k( 271) = ( 0.5000000 0.5000000 0.4444444), wk = 0.0036364 k( 272) = ( 0.5000000 0.5000000 0.4583333), wk = 0.0036364 k( 273) = ( 0.5000000 0.5000000 0.4722222), wk = 0.0036364 k( 274) = ( 0.5000000 0.5000000 0.4861111), wk = 0.0036364 k( 275) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036364 Dense grid: 59373 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 26145 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 186, 42) NL pseudopotentials 0.16 Mb ( 93, 110) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1651) G-vector shells 0.00 Mb ( 374) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.48 Mb ( 186, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.14 Mb ( 110, 2, 42) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./KIO3.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 2.9 secs Computing kpt #: 3 total cpu time spent up to now is 3.1 secs Computing kpt #: 4 total cpu time spent up to now is 3.4 secs Computing kpt #: 5 total cpu time spent up to now is 3.7 secs Computing kpt #: 6 total cpu time spent up to now is 4.0 secs Computing kpt #: 7 total cpu time spent up to now is 4.2 secs Computing kpt #: 8 total cpu time spent up to now is 4.5 secs Computing kpt #: 9 total cpu time spent up to now is 4.8 secs Computing kpt #: 10 total cpu time spent up to now is 5.1 secs Computing kpt #: 11 total cpu time spent up to now is 5.4 secs Computing kpt #: 12 total cpu time spent up to now is 5.6 secs Computing kpt #: 13 total cpu time spent up to now is 5.9 secs Computing kpt #: 14 total cpu time spent up to now is 6.2 secs Computing kpt #: 15 total cpu time spent up to now is 6.5 secs Computing kpt #: 16 total cpu time spent up to now is 6.7 secs Computing kpt #: 17 total cpu time spent up to now is 7.0 secs Computing kpt #: 18 total cpu time spent up to now is 7.3 secs Computing kpt #: 19 total cpu time spent up to now is 7.6 secs Computing kpt #: 20 total cpu time spent up to now is 7.9 secs Computing kpt #: 21 total cpu time spent up to now is 8.2 secs Computing kpt #: 22 total cpu time spent up to now is 8.5 secs Computing kpt #: 23 total cpu time spent up to now is 8.7 secs Computing kpt #: 24 total cpu time spent up to now is 9.0 secs Computing kpt #: 25 total cpu time spent up to now is 9.3 secs Computing kpt #: 26 total cpu time spent up to now is 9.6 secs Computing kpt #: 27 total cpu time spent up to now is 9.9 secs Computing kpt #: 28 total cpu time spent up to now is 10.3 secs Computing kpt #: 29 total cpu time spent up to now is 10.6 secs Computing kpt #: 30 total cpu time spent up to now is 10.9 secs Computing kpt #: 31 total cpu time spent up to now is 11.2 secs Computing kpt #: 32 total cpu time spent up to now is 11.5 secs Computing kpt #: 33 total cpu time spent up to now is 11.8 secs Computing kpt #: 34 total cpu time spent up to now is 12.2 secs Computing kpt #: 35 total cpu time spent up to now is 12.5 secs Computing kpt #: 36 total cpu time spent up to now is 12.8 secs Computing kpt #: 37 total cpu time spent up to now is 13.1 secs Computing kpt #: 38 total cpu time spent up to now is 13.4 secs Computing kpt #: 39 total cpu time spent up to now is 13.7 secs Computing kpt #: 40 total cpu time spent up to now is 14.0 secs Computing kpt #: 41 total cpu time spent up to now is 14.3 secs Computing kpt #: 42 total cpu time spent up to now is 14.6 secs Computing kpt #: 43 total cpu time spent up to now is 14.9 secs Computing kpt #: 44 total cpu time spent up to now is 15.2 secs Computing kpt #: 45 total cpu time spent up to now is 15.5 secs Computing kpt #: 46 total cpu time spent up to now is 15.8 secs Computing kpt #: 47 total cpu time spent up to now is 16.1 secs Computing kpt #: 48 total cpu time spent up to now is 16.5 secs Computing kpt #: 49 total cpu time spent up to now is 16.8 secs Computing kpt #: 50 total cpu time spent up to now is 17.3 secs Computing kpt #: 51 total cpu time spent up to now is 17.8 secs Computing kpt #: 52 total cpu time spent up to now is 18.2 secs Computing kpt #: 53 total cpu time spent up to now is 18.6 secs Computing kpt #: 54 total cpu time spent up to now is 18.9 secs Computing kpt #: 55 total cpu time spent up to now is 19.2 secs Computing kpt #: 56 total cpu time spent up to now is 19.6 secs Computing kpt #: 57 total cpu time spent up to now is 19.9 secs Computing kpt #: 58 total cpu time spent up to now is 20.3 secs Computing kpt #: 59 total cpu time spent up to now is 20.7 secs Computing kpt #: 60 total cpu time spent up to now is 21.1 secs Computing kpt #: 61 total cpu time spent up to now is 21.4 secs Computing kpt #: 62 total cpu time spent up to now is 21.8 secs Computing kpt #: 63 total cpu time spent up to now is 22.2 secs Computing kpt #: 64 total cpu time spent up to now is 22.6 secs Computing kpt #: 65 total cpu time spent up to now is 23.0 secs Computing kpt #: 66 total cpu time spent up to now is 23.4 secs Computing kpt #: 67 total cpu time spent up to now is 23.7 secs Computing kpt #: 68 total cpu time spent up to now is 24.1 secs Computing kpt #: 69 total cpu time spent up to now is 24.5 secs Computing kpt #: 70 total cpu time spent up to now is 24.9 secs Computing kpt #: 71 total cpu time spent up to now is 25.3 secs Computing kpt #: 72 total cpu time spent up to now is 25.6 secs Computing kpt #: 73 total cpu time spent up to now is 26.0 secs Computing kpt #: 74 total cpu time spent up to now is 26.5 secs Computing kpt #: 75 total cpu time spent up to now is 26.8 secs Computing kpt #: 76 total cpu time spent up to now is 27.2 secs Computing kpt #: 77 total cpu time spent up to now is 27.6 secs Computing kpt #: 78 total cpu time spent up to now is 28.0 secs Computing kpt #: 79 total cpu time spent up to now is 28.3 secs Computing kpt #: 80 total cpu time spent up to now is 28.7 secs Computing kpt #: 81 total cpu time spent up to now is 29.1 secs Computing kpt #: 82 total cpu time spent up to now is 29.5 secs Computing kpt #: 83 total cpu time spent up to now is 29.8 secs Computing kpt #: 84 total cpu time spent up to now is 30.2 secs Computing kpt #: 85 total cpu time spent up to now is 30.5 secs Computing kpt #: 86 total cpu time spent up to now is 30.9 secs Computing kpt #: 87 total cpu time spent up to now is 31.2 secs Computing kpt #: 88 total cpu time spent up to now is 31.5 secs Computing kpt #: 89 total cpu time spent up to now is 31.8 secs Computing kpt #: 90 total cpu time spent up to now is 32.2 secs Computing kpt #: 91 total cpu time spent up to now is 32.5 secs Computing kpt #: 92 total cpu time spent up to now is 32.8 secs Computing kpt #: 93 total cpu time spent up to now is 33.1 secs Computing kpt #: 94 total cpu time spent up to now is 33.4 secs Computing kpt #: 95 total cpu time spent up to now is 33.7 secs Computing kpt #: 96 total cpu time spent up to now is 34.0 secs Computing kpt #: 97 total cpu time spent up to now is 34.3 secs Computing kpt #: 98 total cpu time spent up to now is 34.6 secs Computing kpt #: 99 total cpu time spent up to now is 34.9 secs Computing kpt #: 100 total cpu time spent up to now is 35.2 secs Computing kpt #: 101 total cpu time spent up to now is 35.5 secs Computing kpt #: 102 total cpu time spent up to now is 35.8 secs Computing kpt #: 103 total cpu time spent up to now is 36.1 secs Computing kpt #: 104 total cpu time spent up to now is 36.4 secs Computing kpt #: 105 total cpu time spent up to now is 36.7 secs Computing kpt #: 106 total cpu time spent up to now is 37.0 secs Computing kpt #: 107 total cpu time spent up to now is 37.2 secs Computing kpt #: 108 total cpu time spent up to now is 37.5 secs Computing kpt #: 109 total cpu time spent up to now is 37.8 secs Computing kpt #: 110 total cpu time spent up to now is 38.1 secs Computing kpt #: 111 total cpu time spent up to now is 38.4 secs Computing kpt #: 112 total cpu time spent up to now is 38.7 secs Computing kpt #: 113 total cpu time spent up to now is 39.0 secs Computing kpt #: 114 total cpu time spent up to now is 39.2 secs Computing kpt #: 115 total cpu time spent up to now is 39.5 secs Computing kpt #: 116 total cpu time spent up to now is 39.8 secs Computing kpt #: 117 total cpu time spent up to now is 40.1 secs Computing kpt #: 118 total cpu time spent up to now is 40.4 secs Computing kpt #: 119 total cpu time spent up to now is 40.7 secs Computing kpt #: 120 total cpu time spent up to now is 41.0 secs Computing kpt #: 121 total cpu time spent up to now is 41.2 secs Computing kpt #: 122 total cpu time spent up to now is 41.5 secs Computing kpt #: 123 total cpu time spent up to now is 41.8 secs Computing kpt #: 124 total cpu time spent up to now is 42.0 secs Computing kpt #: 125 total cpu time spent up to now is 42.3 secs Computing kpt #: 126 total cpu time spent up to now is 42.5 secs Computing kpt #: 127 total cpu time spent up to now is 42.8 secs Computing kpt #: 128 total cpu time spent up to now is 43.1 secs Computing kpt #: 129 total cpu time spent up to now is 43.3 secs Computing kpt #: 130 total cpu time spent up to now is 43.6 secs Computing kpt #: 131 total cpu time spent up to now is 43.9 secs Computing kpt #: 132 total cpu time spent up to now is 44.1 secs Computing kpt #: 133 total cpu time spent up to now is 44.4 secs Computing kpt #: 134 total cpu time spent up to now is 44.7 secs Computing kpt #: 135 total cpu time spent up to now is 45.0 secs Computing kpt #: 136 total cpu time spent up to now is 45.3 secs Computing kpt #: 137 total cpu time spent up to now is 45.6 secs Computing kpt #: 138 total cpu time spent up to now is 45.8 secs Computing kpt #: 139 total cpu time spent up to now is 46.1 secs Computing kpt #: 140 total cpu time spent up to now is 46.4 secs Computing kpt #: 141 total cpu time spent up to now is 46.7 secs Computing kpt #: 142 total cpu time spent up to now is 47.0 secs Computing kpt #: 143 total cpu time spent up to now is 47.3 secs Computing kpt #: 144 total cpu time spent up to now is 47.6 secs Computing kpt #: 145 total cpu time spent up to now is 47.9 secs Computing kpt #: 146 total cpu time spent up to now is 48.2 secs Computing kpt #: 147 total cpu time spent up to now is 48.5 secs Computing kpt #: 148 total cpu time spent up to now is 48.7 secs Computing kpt #: 149 total cpu time spent up to now is 49.0 secs Computing kpt #: 150 total cpu time spent up to now is 49.3 secs Computing kpt #: 151 total cpu time spent up to now is 49.6 secs Computing kpt #: 152 total cpu time spent up to now is 49.9 secs Computing kpt #: 153 total cpu time spent up to now is 50.2 secs Computing kpt #: 154 total cpu time spent up to now is 50.5 secs Computing kpt #: 155 total cpu time spent up to now is 50.8 secs Computing kpt #: 156 total cpu time spent up to now is 51.1 secs Computing kpt #: 157 total cpu time spent up to now is 51.4 secs Computing kpt #: 158 total cpu time spent up to now is 51.7 secs Computing kpt #: 159 total cpu time spent up to now is 52.0 secs Computing kpt #: 160 total cpu time spent up to now is 52.4 secs Computing kpt #: 161 total cpu time spent up to now is 52.7 secs Computing kpt #: 162 total cpu time spent up to now is 53.0 secs Computing kpt #: 163 total cpu time spent up to now is 53.3 secs Computing kpt #: 164 total cpu time spent up to now is 53.6 secs Computing kpt #: 165 total cpu time spent up to now is 53.9 secs Computing kpt #: 166 total cpu time spent up to now is 54.3 secs Computing kpt #: 167 total cpu time spent up to now is 54.6 secs Computing kpt #: 168 total cpu time spent up to now is 54.9 secs Computing kpt #: 169 total cpu time spent up to now is 55.3 secs Computing kpt #: 170 total cpu time spent up to now is 55.6 secs Computing kpt #: 171 total cpu time spent up to now is 56.0 secs Computing kpt #: 172 total cpu time spent up to now is 56.4 secs Computing kpt #: 173 total cpu time spent up to now is 56.7 secs Computing kpt #: 174 total cpu time spent up to now is 57.1 secs Computing kpt #: 175 total cpu time spent up to now is 57.5 secs Computing kpt #: 176 total cpu time spent up to now is 57.9 secs Computing kpt #: 177 total cpu time spent up to now is 58.2 secs Computing kpt #: 178 total cpu time spent up to now is 58.6 secs Computing kpt #: 179 total cpu time spent up to now is 59.0 secs Computing kpt #: 180 total cpu time spent up to now is 59.3 secs Computing kpt #: 181 total cpu time spent up to now is 59.7 secs Computing kpt #: 182 total cpu time spent up to now is 60.0 secs Computing kpt #: 183 total cpu time spent up to now is 60.4 secs Computing kpt #: 184 total cpu time spent up to now is 60.8 secs Computing kpt #: 185 total cpu time spent up to now is 61.2 secs Computing kpt #: 186 total cpu time spent up to now is 61.6 secs Computing kpt #: 187 total cpu time spent up to now is 62.0 secs Computing kpt #: 188 total cpu time spent up to now is 62.3 secs Computing kpt #: 189 total cpu time spent up to now is 62.8 secs Computing kpt #: 190 total cpu time spent up to now is 63.2 secs Computing kpt #: 191 total cpu time spent up to now is 63.5 secs Computing kpt #: 192 total cpu time spent up to now is 64.0 secs Computing kpt #: 193 total cpu time spent up to now is 64.4 secs Computing kpt #: 194 total cpu time spent up to now is 64.7 secs Computing kpt #: 195 total cpu time spent up to now is 65.1 secs Computing kpt #: 196 total cpu time spent up to now is 65.5 secs Computing kpt #: 197 total cpu time spent up to now is 65.8 secs Computing kpt #: 198 total cpu time spent up to now is 66.2 secs Computing kpt #: 199 total cpu time spent up to now is 66.6 secs Computing kpt #: 200 total cpu time spent up to now is 66.9 secs Computing kpt #: 201 total cpu time spent up to now is 67.3 secs Computing kpt #: 202 total cpu time spent up to now is 67.7 secs Computing kpt #: 203 total cpu time spent up to now is 68.1 secs Computing kpt #: 204 total cpu time spent up to now is 68.4 secs Computing kpt #: 205 total cpu time spent up to now is 68.8 secs Computing kpt #: 206 total cpu time spent up to now is 69.2 secs Computing kpt #: 207 total cpu time spent up to now is 69.6 secs Computing kpt #: 208 total cpu time spent up to now is 70.0 secs Computing kpt #: 209 total cpu time spent up to now is 70.3 secs Computing kpt #: 210 total cpu time spent up to now is 70.7 secs Computing kpt #: 211 total cpu time spent up to now is 71.1 secs Computing kpt #: 212 total cpu time spent up to now is 71.4 secs Computing kpt #: 213 total cpu time spent up to now is 71.8 secs Computing kpt #: 214 total cpu time spent up to now is 72.1 secs Computing kpt #: 215 total cpu time spent up to now is 72.4 secs Computing kpt #: 216 total cpu time spent up to now is 72.8 secs Computing kpt #: 217 total cpu time spent up to now is 73.1 secs Computing kpt #: 218 total cpu time spent up to now is 73.4 secs Computing kpt #: 219 total cpu time spent up to now is 73.7 secs Computing kpt #: 220 total cpu time spent up to now is 74.1 secs Computing kpt #: 221 total cpu time spent up to now is 74.4 secs Computing kpt #: 222 total cpu time spent up to now is 74.7 secs Computing kpt #: 223 total cpu time spent up to now is 75.0 secs Computing kpt #: 224 total cpu time spent up to now is 75.3 secs Computing kpt #: 225 total cpu time spent up to now is 75.7 secs Computing kpt #: 226 total cpu time spent up to now is 76.0 secs Computing kpt #: 227 total cpu time spent up to now is 76.3 secs Computing kpt #: 228 total cpu time spent up to now is 76.6 secs Computing kpt #: 229 total cpu time spent up to now is 77.0 secs Computing kpt #: 230 total cpu time spent up to now is 77.3 secs Computing kpt #: 231 total cpu time spent up to now is 77.6 secs Computing kpt #: 232 total cpu time spent up to now is 77.9 secs Computing kpt #: 233 total cpu time spent up to now is 78.2 secs Computing kpt #: 234 total cpu time spent up to now is 78.5 secs Computing kpt #: 235 total cpu time spent up to now is 78.8 secs Computing kpt #: 236 total cpu time spent up to now is 79.1 secs Computing kpt #: 237 total cpu time spent up to now is 79.4 secs Computing kpt #: 238 total cpu time spent up to now is 79.7 secs Computing kpt #: 239 total cpu time spent up to now is 80.1 secs Computing kpt #: 240 total cpu time spent up to now is 80.4 secs Computing kpt #: 241 total cpu time spent up to now is 80.8 secs Computing kpt #: 242 total cpu time spent up to now is 81.1 secs Computing kpt #: 243 total cpu time spent up to now is 81.5 secs Computing kpt #: 244 total cpu time spent up to now is 81.8 secs Computing kpt #: 245 total cpu time spent up to now is 82.2 secs Computing kpt #: 246 total cpu time spent up to now is 82.6 secs Computing kpt #: 247 total cpu time spent up to now is 82.9 secs Computing kpt #: 248 total cpu time spent up to now is 83.3 secs Computing kpt #: 249 total cpu time spent up to now is 83.6 secs Computing kpt #: 250 total cpu time spent up to now is 84.0 secs Computing kpt #: 251 total cpu time spent up to now is 84.3 secs Computing kpt #: 252 total cpu time spent up to now is 84.7 secs Computing kpt #: 253 total cpu time spent up to now is 85.0 secs Computing kpt #: 254 total cpu time spent up to now is 85.4 secs Computing kpt #: 255 total cpu time spent up to now is 85.8 secs Computing kpt #: 256 total cpu time spent up to now is 86.1 secs Computing kpt #: 257 total cpu time spent up to now is 86.5 secs Computing kpt #: 258 total cpu time spent up to now is 86.9 secs Computing kpt #: 259 total cpu time spent up to now is 87.3 secs Computing kpt #: 260 total cpu time spent up to now is 87.6 secs Computing kpt #: 261 total cpu time spent up to now is 88.0 secs Computing kpt #: 262 total cpu time spent up to now is 88.3 secs Computing kpt #: 263 total cpu time spent up to now is 88.7 secs Computing kpt #: 264 total cpu time spent up to now is 89.1 secs Computing kpt #: 265 total cpu time spent up to now is 89.4 secs Computing kpt #: 266 total cpu time spent up to now is 89.8 secs Computing kpt #: 267 total cpu time spent up to now is 90.1 secs Computing kpt #: 268 total cpu time spent up to now is 90.5 secs Computing kpt #: 269 total cpu time spent up to now is 90.9 secs Computing kpt #: 270 total cpu time spent up to now is 91.2 secs Computing kpt #: 271 total cpu time spent up to now is 91.6 secs Computing kpt #: 272 total cpu time spent up to now is 91.9 secs Computing kpt #: 273 total cpu time spent up to now is 92.3 secs Computing kpt #: 274 total cpu time spent up to now is 92.6 secs Computing kpt #: 275 total cpu time spent up to now is 93.0 secs ethr = 2.94E-08, avg # of iterations = 18.6 total cpu time spent up to now is 93.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3239 PWs) bands (ev): -23.6663 -23.6663 -14.2010 -14.2010 -11.8459 -11.8459 -11.8459 -11.8459 -7.3336 -7.3336 -7.0681 -7.0681 -7.0681 -7.0681 -6.1377 -6.1377 -2.7734 -2.7734 -2.1975 -2.1975 -2.1975 -2.1975 3.2463 3.2463 3.2824 3.2824 3.2824 3.2824 3.3277 3.3277 3.3277 3.3277 3.3439 3.3439 9.0984 9.0984 9.8791 9.8791 9.9984 9.9984 9.9984 9.9984 k = 0.0000 0.0139-0.0000 ( 3251 PWs) bands (ev): -23.6663 -23.6663 -14.2004 -14.2004 -11.8467 -11.8467 -11.8459 -11.8459 -7.3335 -7.3335 -7.0681 -7.0681 -7.0680 -7.0680 -6.1418 -6.1418 -2.7708 -2.7708 -2.1973 -2.1973 -2.1927 -2.1927 3.2458 3.2458 3.2818 3.2818 3.2822 3.2822 3.3272 3.3272 3.3272 3.3272 3.3435 3.3435 9.0955 9.0955 9.8788 9.8788 9.9969 9.9969 9.9972 9.9972 k = 0.0000 0.0278-0.0000 ( 3255 PWs) bands (ev): -23.6663 -23.6663 -14.1984 -14.1984 -11.8490 -11.8490 -11.8459 -11.8459 -7.3334 -7.3334 -7.0679 -7.0679 -7.0679 -7.0679 -6.1542 -6.1542 -2.7633 -2.7633 -2.1967 -2.1967 -2.1782 -2.1782 3.2445 3.2445 3.2801 3.2801 3.2813 3.2813 3.3259 3.3259 3.3259 3.3259 3.3421 3.3421 9.0869 9.0869 9.8764 9.8764 9.9936 9.9936 9.9938 9.9938 k = 0.0000 0.0417-0.0000 ( 3255 PWs) bands (ev): -23.6663 -23.6663 -14.1952 -14.1952 -11.8529 -11.8529 -11.8458 -11.8458 -7.3332 -7.3332 -7.0678 -7.0678 -7.0676 -7.0676 -6.1745 -6.1745 -2.7516 -2.7516 -2.1958 -2.1958 -2.1536 -2.1536 3.2423 3.2423 3.2771 3.2771 3.2799 3.2799 3.3237 3.3237 3.3237 3.3237 3.3399 3.3399 9.0722 9.0722 9.8684 9.8684 9.9877 9.9877 9.9930 9.9930 k = 0.0000 0.0556-0.0000 ( 3255 PWs) bands (ev): -23.6662 -23.6662 -14.1906 -14.1906 -11.8583 -11.8583 -11.8457 -11.8457 -7.3328 -7.3328 -7.0675 -7.0675 -7.0672 -7.0672 -6.2020 -6.2020 -2.7369 -2.7369 -2.1945 -2.1945 -2.1182 -2.1182 3.2392 3.2392 3.2731 3.2731 3.2778 3.2778 3.3206 3.3206 3.3207 3.3207 3.3369 3.3369 9.0513 9.0513 9.8510 9.8510 9.9795 9.9795 9.9991 9.9991 k = 0.0000 0.0694-0.0000 ( 3255 PWs) bands (ev): -23.6661 -23.6661 -14.1848 -14.1848 -11.8653 -11.8653 -11.8456 -11.8456 -7.3324 -7.3324 -7.0671 -7.0671 -7.0668 -7.0668 -6.2363 -6.2363 -2.7204 -2.7204 -2.1929 -2.1929 -2.0717 -2.0717 3.2350 3.2350 3.2681 3.2681 3.2749 3.2749 3.3168 3.3168 3.3171 3.3171 3.3332 3.3332 9.0237 9.0237 9.8231 9.8231 9.9694 9.9694 10.0141 10.0141 k = 0.0000 0.0833-0.0000 ( 3263 PWs) bands (ev): -23.6661 -23.6661 -14.1778 -14.1778 -11.8737 -11.8737 -11.8455 -11.8455 -7.3319 -7.3319 -7.0667 -7.0667 -7.0662 -7.0662 -6.2764 -6.2764 -2.7034 -2.7034 -2.1909 -2.1909 -2.0136 -2.0136 3.2296 3.2296 3.2621 3.2621 3.2713 3.2713 3.3123 3.3123 3.3130 3.3130 3.3288 3.3288 8.9886 8.9886 9.7865 9.7865 9.9573 9.9573 10.0372 10.0372 k = 0.0000 0.0972-0.0000 ( 3275 PWs) bands (ev): -23.6660 -23.6660 -14.1695 -14.1695 -11.8836 -11.8836 -11.8453 -11.8453 -7.3314 -7.3314 -7.0663 -7.0663 -7.0656 -7.0656 -6.3216 -6.3216 -2.6867 -2.6867 -2.1886 -2.1886 -1.9438 -1.9438 3.2231 3.2231 3.2552 3.2552 3.2666 3.2666 3.3072 3.3072 3.3084 3.3084 3.3240 3.3240 8.9454 8.9454 9.7436 9.7436 9.9435 9.9435 10.0673 10.0673 k = 0.0000 0.1111-0.0000 ( 3279 PWs) bands (ev): -23.6659 -23.6659 -14.1600 -14.1600 -11.8949 -11.8949 -11.8451 -11.8451 -7.3308 -7.3308 -7.0658 -7.0658 -7.0649 -7.0649 -6.3710 -6.3710 -2.6709 -2.6709 -2.1860 -2.1860 -1.8629 -1.8629 3.2155 3.2155 3.2474 3.2474 3.2609 3.2609 3.3017 3.3017 3.3037 3.3037 3.3188 3.3188 8.8934 8.8934 9.6969 9.6969 9.9282 9.9282 10.1034 10.1034 k = 0.0000 0.1250-0.0000 ( 3271 PWs) bands (ev): -23.6658 -23.6658 -14.1493 -14.1493 -11.9076 -11.9076 -11.8449 -11.8449 -7.3300 -7.3300 -7.0652 -7.0652 -7.0640 -7.0640 -6.4237 -6.4237 -2.6563 -2.6563 -2.1831 -2.1831 -1.7713 -1.7713 3.2067 3.2067 3.2387 3.2387 3.2540 3.2540 3.2957 3.2957 3.2988 3.2988 3.3135 3.3135 8.8316 8.8316 9.6485 9.6485 9.9117 9.9117 10.1448 10.1448 k = 0.0000 0.1389-0.0000 ( 3263 PWs) bands (ev): -23.6656 -23.6656 -14.1375 -14.1375 -11.9216 -11.9216 -11.8447 -11.8447 -7.3293 -7.3293 -7.0645 -7.0645 -7.0632 -7.0632 -6.4789 -6.4789 -2.6431 -2.6431 -2.1799 -2.1799 -1.6700 -1.6700 3.1968 3.1968 3.2292 3.2292 3.2459 3.2459 3.2894 3.2894 3.2940 3.2940 3.3082 3.3082 8.7595 8.7595 9.6000 9.6000 9.8942 9.8942 10.1913 10.1913 k = 0.0000 0.1528-0.0000 ( 3263 PWs) bands (ev): -23.6655 -23.6655 -14.1247 -14.1247 -11.9370 -11.9370 -11.8444 -11.8444 -7.3284 -7.3284 -7.0638 -7.0638 -7.0623 -7.0623 -6.5359 -6.5359 -2.6310 -2.6310 -2.1765 -2.1765 -1.5599 -1.5599 3.1860 3.1860 3.2188 3.2188 3.2365 3.2365 3.2826 3.2826 3.2893 3.2893 3.3030 3.3030 8.6767 8.6767 9.5527 9.5527 9.8758 9.8758 10.2423 10.2423 k = 0.0000 0.1667-0.0000 ( 3259 PWs) bands (ev): -23.6653 -23.6653 -14.1108 -14.1108 -11.9536 -11.9536 -11.8442 -11.8442 -7.3276 -7.3276 -7.0630 -7.0630 -7.0613 -7.0613 -6.5941 -6.5941 -2.6201 -2.6201 -2.1728 -2.1728 -1.4419 -1.4419 3.1744 3.1744 3.2076 3.2076 3.2261 3.2261 3.2753 3.2753 3.2848 3.2848 3.2982 3.2982 8.5832 8.5832 9.5077 9.5077 9.8568 9.8568 10.2977 10.2977 k = 0.0000 0.1806-0.0000 ( 3255 PWs) bands (ev): -23.6652 -23.6652 -14.0959 -14.0959 -11.9713 -11.9713 -11.8439 -11.8439 -7.3267 -7.3267 -7.0623 -7.0623 -7.0604 -7.0604 -6.6527 -6.6527 -2.6101 -2.6101 -2.1690 -2.1690 -1.3170 -1.3170 3.1622 3.1622 3.1957 3.1957 3.2147 3.2147 3.2675 3.2675 3.2805 3.2805 3.2936 3.2936 8.4794 8.4794 9.4655 9.4655 9.8375 9.8375 10.3572 10.3572 k = 0.0000 0.1944-0.0000 ( 3247 PWs) bands (ev): -23.6650 -23.6650 -14.0801 -14.0801 -11.9901 -11.9901 -11.8436 -11.8436 -7.3259 -7.3259 -7.0614 -7.0614 -7.0595 -7.0595 -6.7111 -6.7111 -2.6009 -2.6009 -2.1650 -2.1650 -1.1862 -1.1862 3.1496 3.1496 3.1831 3.1831 3.2025 3.2025 3.2593 3.2593 3.2763 3.2763 3.2893 3.2893 8.3658 8.3658 9.4262 9.4262 9.8179 9.8179 10.4205 10.4205 k = 0.0000 0.2083-0.0000 ( 3247 PWs) bands (ev): -23.6649 -23.6649 -14.0634 -14.0634 -12.0099 -12.0099 -11.8433 -11.8433 -7.3250 -7.3250 -7.0606 -7.0606 -7.0588 -7.0588 -6.7690 -6.7690 -2.5924 -2.5924 -2.1608 -2.1608 -1.0502 -1.0502 3.1368 3.1368 3.1700 3.1700 3.1896 3.1896 3.2508 3.2508 3.2722 3.2722 3.2852 3.2852 8.2433 8.2433 9.3899 9.3899 9.7982 9.7982 10.4873 10.4873 k = 0.0000 0.2222-0.0000 ( 3238 PWs) bands (ev): -23.6647 -23.6647 -14.0460 -14.0460 -12.0306 -12.0306 -11.8430 -11.8430 -7.3242 -7.3242 -7.0597 -7.0597 -7.0583 -7.0583 -6.8256 -6.8256 -2.5845 -2.5845 -2.1565 -2.1565 -0.9099 -0.9099 3.1238 3.1238 3.1565 3.1565 3.1763 3.1763 3.2420 3.2420 3.2684 3.2684 3.2814 3.2814 8.1130 8.1130 9.3564 9.3564 9.7787 9.7787 10.5574 10.5574 k = 0.0000 0.2361-0.0000 ( 3242 PWs) bands (ev): -23.6645 -23.6645 -14.0279 -14.0279 -12.0521 -12.0521 -11.8427 -11.8427 -7.3234 -7.3234 -7.0588 -7.0588 -7.0583 -7.0583 -6.8804 -6.8804 -2.5770 -2.5770 -2.1521 -2.1521 -0.7660 -0.7660 3.1110 3.1110 3.1427 3.1427 3.1626 3.1626 3.2331 3.2331 3.2646 3.2646 3.2777 3.2777 7.9759 7.9759 9.3255 9.3255 9.7595 9.7595 10.6305 10.6305 k = 0.0000 0.2500-0.0000 ( 3234 PWs) bands (ev): -23.6643 -23.6643 -14.0092 -14.0092 -12.0742 -12.0742 -11.8424 -11.8424 -7.3228 -7.3228 -7.0593 -7.0593 -7.0579 -7.0579 -6.9324 -6.9324 -2.5700 -2.5700 -2.1477 -2.1477 -0.6194 -0.6194 3.0984 3.0984 3.1287 3.1287 3.1487 3.1487 3.2241 3.2241 3.2610 3.2610 3.2741 3.2741 7.8331 7.8331 9.2969 9.2969 9.7406 9.7406 10.7063 10.7063 k = 0.0000 0.2639-0.0000 ( 3254 PWs) bands (ev): -23.6642 -23.6642 -13.9901 -13.9901 -12.0969 -12.0969 -11.8421 -11.8421 -7.3223 -7.3223 -7.0634 -7.0634 -7.0571 -7.0571 -6.9794 -6.9794 -2.5634 -2.5634 -2.1433 -2.1433 -0.4707 -0.4707 3.0862 3.0862 3.1148 3.1148 3.1347 3.1347 3.2150 3.2150 3.2575 3.2575 3.2707 3.2707 7.6856 7.6856 9.2706 9.2706 9.7222 9.7222 10.7844 10.7844 k = 0.0000 0.2778-0.0000 ( 3250 PWs) bands (ev): -23.6640 -23.6640 -13.9706 -13.9706 -12.1199 -12.1199 -11.8418 -11.8418 -7.3221 -7.3221 -7.0766 -7.0766 -7.0562 -7.0562 -7.0150 -7.0150 -2.5571 -2.5571 -2.1388 -2.1388 -0.3208 -0.3208 3.0745 3.0745 3.1010 3.1010 3.1208 3.1208 3.2061 3.2061 3.2541 3.2541 3.2674 3.2674 7.5345 7.5345 9.2462 9.2462 9.7045 9.7045 10.8645 10.8645 k = 0.0000 0.2917-0.0000 ( 3254 PWs) bands (ev): -23.6639 -23.6639 -13.9508 -13.9508 -12.1432 -12.1432 -11.8415 -11.8415 -7.3222 -7.3222 -7.1062 -7.1062 -7.0553 -7.0553 -7.0315 -7.0315 -2.5511 -2.5511 -2.1345 -2.1345 -0.1704 -0.1704 3.0636 3.0636 3.0876 3.0876 3.1070 3.1070 3.1973 3.1973 3.2509 3.2509 3.2643 3.2643 7.3809 7.3809 9.2237 9.2237 9.6875 9.6875 10.9462 10.9462 k = 0.0000 0.3056-0.0000 ( 3258 PWs) bands (ev): -23.6637 -23.6637 -13.9310 -13.9310 -12.1666 -12.1666 -11.8412 -11.8412 -7.3229 -7.3229 -7.1442 -7.1442 -7.0545 -7.0545 -7.0366 -7.0366 -2.5455 -2.5455 -2.1302 -2.1302 -0.0204 -0.0204 3.0534 3.0534 3.0748 3.0748 3.0935 3.0935 3.1887 3.1887 3.2478 3.2478 3.2612 3.2612 7.2256 7.2256 9.2029 9.2029 9.6713 9.6713 11.0291 11.0291 k = 0.0000 0.3194-0.0000 ( 3250 PWs) bands (ev): -23.6635 -23.6635 -13.9112 -13.9112 -12.1898 -12.1898 -11.8410 -11.8410 -7.3246 -7.3246 -7.1822 -7.1822 -7.0536 -7.0536 -7.0381 -7.0381 -2.5402 -2.5402 -2.1260 -2.1260 0.1283 0.1283 3.0439 3.0439 3.0629 3.0629 3.0804 3.0804 3.1805 3.1805 3.2448 3.2448 3.2583 3.2583 7.0700 7.0700 9.1838 9.1838 9.6559 9.6559 11.1126 11.1126 k = 0.0000 0.3333-0.0000 ( 3258 PWs) bands (ev): -23.6634 -23.6634 -13.8917 -13.8917 -12.2127 -12.2127 -11.8407 -11.8407 -7.3280 -7.3280 -7.2170 -7.2170 -7.0528 -7.0528 -7.0383 -7.0383 -2.5352 -2.5352 -2.1220 -2.1220 0.2747 0.2747 3.0348 3.0348 3.0525 3.0525 3.0678 3.0678 3.1725 3.1725 3.2420 3.2420 3.2556 3.2556 6.9151 6.9151 9.1662 9.1662 9.6415 9.6415 11.1961 11.1961 k = 0.0000 0.3472-0.0000 ( 3266 PWs) bands (ev): -23.6633 -23.6633 -13.8726 -13.8726 -12.2350 -12.2350 -11.8404 -11.8404 -7.3346 -7.3346 -7.2463 -7.2463 -7.0521 -7.0521 -7.0381 -7.0381 -2.5306 -2.5306 -2.1182 -2.1182 0.4177 0.4177 3.0257 3.0257 3.0443 3.0443 3.0559 3.0559 3.1650 3.1650 3.2394 3.2394 3.2530 3.2530 6.7621 6.7621 9.1502 9.1502 9.6281 9.6281 11.2792 11.2792 k = 0.0000 0.3611-0.0000 ( 3274 PWs) bands (ev): -23.6631 -23.6631 -13.8541 -13.8541 -12.2566 -12.2566 -11.8402 -11.8402 -7.3464 -7.3464 -7.2678 -7.2678 -7.0514 -7.0514 -7.0376 -7.0376 -2.5263 -2.5263 -2.1146 -2.1146 0.5561 0.5561 3.0164 3.0164 3.0388 3.0388 3.0446 3.0446 3.1580 3.1580 3.2369 3.2369 3.2505 3.2505 6.6124 6.6124 9.1356 9.1356 9.6157 9.6157 11.3610 11.3610 k = 0.0000 0.3750-0.0000 ( 3282 PWs) bands (ev): -23.6630 -23.6630 -13.8364 -13.8364 -12.2771 -12.2771 -11.8400 -11.8400 -7.3637 -7.3637 -7.2810 -7.2810 -7.0508 -7.0508 -7.0370 -7.0370 -2.5223 -2.5223 -2.1112 -2.1112 0.6886 0.6886 3.0071 3.0071 3.0341 3.0341 3.0360 3.0360 3.1514 3.1514 3.2346 3.2346 3.2483 3.2483 6.4676 6.4676 9.1225 9.1225 9.6043 9.6043 11.4408 11.4408 k = 0.0000 0.3889-0.0000 ( 3282 PWs) bands (ev): -23.6629 -23.6629 -13.8198 -13.8198 -12.2964 -12.2964 -11.8398 -11.8398 -7.3840 -7.3840 -7.2880 -7.2880 -7.0502 -7.0502 -7.0364 -7.0364 -2.5187 -2.5187 -2.1081 -2.1081 0.8136 0.8136 2.9982 2.9982 3.0245 3.0245 3.0355 3.0355 3.1455 3.1455 3.2325 3.2325 3.2463 3.2463 6.3291 6.3291 9.1108 9.1108 9.5941 9.5941 11.5175 11.5175 k = 0.0000 0.4028-0.0000 ( 3282 PWs) bands (ev): -23.6628 -23.6628 -13.8044 -13.8044 -12.3142 -12.3142 -11.8396 -11.8396 -7.4046 -7.4046 -7.2918 -7.2918 -7.0496 -7.0496 -7.0358 -7.0358 -2.5155 -2.5155 -2.1053 -2.1053 0.9296 0.9296 2.9899 2.9899 3.0158 3.0158 3.0372 3.0372 3.1401 3.1401 3.2306 3.2306 3.2445 3.2445 6.1989 6.1989 9.1005 9.1005 9.5850 9.5850 11.5901 11.5901 k = 0.0000 0.4167-0.0000 ( 3286 PWs) bands (ev): -23.6627 -23.6627 -13.7905 -13.7905 -12.3303 -12.3303 -11.8394 -11.8394 -7.4238 -7.4238 -7.2939 -7.2939 -7.0491 -7.0491 -7.0352 -7.0352 -2.5128 -2.5128 -2.1029 -2.1029 1.0348 1.0348 2.9826 2.9826 3.0082 3.0082 3.0408 3.0408 3.1354 3.1354 3.2289 3.2289 3.2429 3.2429 6.0790 6.0790 9.0916 9.0916 9.5771 9.5771 11.6575 11.6575 k = 0.0000 0.4306-0.0000 ( 3290 PWs) bands (ev): -23.6626 -23.6626 -13.7783 -13.7783 -12.3444 -12.3444 -11.8393 -11.8393 -7.4406 -7.4406 -7.2950 -7.2950 -7.0487 -7.0487 -7.0347 -7.0347 -2.5104 -2.5104 -2.1007 -2.1007 1.1275 1.1275 2.9762 2.9762 3.0016 3.0016 3.0458 3.0458 3.1313 3.1313 3.2275 3.2275 3.2415 3.2415 5.9717 5.9717 9.0841 9.0841 9.5704 9.5704 11.7182 11.7182 k = 0.0000 0.4444-0.0000 ( 3290 PWs) bands (ev): -23.6626 -23.6626 -13.7680 -13.7680 -12.3563 -12.3563 -11.8392 -11.8392 -7.4547 -7.4547 -7.2957 -7.2957 -7.0484 -7.0484 -7.0343 -7.0343 -2.5084 -2.5084 -2.0990 -2.0990 1.2062 1.2062 2.9708 2.9708 2.9962 2.9962 3.0517 3.0517 3.1280 3.1280 3.2263 3.2263 3.2403 3.2403 5.8793 5.8793 9.0780 9.0780 9.5649 9.5649 11.7708 11.7708 k = 0.0000 0.4583-0.0000 ( 3282 PWs) bands (ev): -23.6625 -23.6625 -13.7597 -13.7597 -12.3657 -12.3657 -11.8391 -11.8391 -7.4658 -7.4658 -7.2961 -7.2961 -7.0481 -7.0481 -7.0339 -7.0339 -2.5068 -2.5068 -2.0976 -2.0976 1.2691 1.2691 2.9666 2.9666 2.9919 2.9919 3.0576 3.0576 3.1253 3.1253 3.2253 3.2253 3.2394 3.2394 5.8042 5.8042 9.0732 9.0732 9.5606 9.5606 11.8138 11.8138 k = 0.0000 0.4722-0.0000 ( 3266 PWs) bands (ev): -23.6624 -23.6624 -13.7537 -13.7537 -12.3726 -12.3726 -11.8390 -11.8390 -7.4739 -7.4739 -7.2963 -7.2963 -7.0479 -7.0479 -7.0337 -7.0337 -2.5057 -2.5057 -2.0966 -2.0966 1.3151 1.3151 2.9636 2.9636 2.9888 2.9888 3.0627 3.0627 3.1234 3.1234 3.2246 3.2246 3.2388 3.2388 5.7486 5.7486 9.0699 9.0699 9.5575 9.5575 11.8458 11.8458 k = 0.0000 0.4861-0.0000 ( 3250 PWs) bands (ev): -23.6624 -23.6624 -13.7501 -13.7501 -12.3768 -12.3768 -11.8389 -11.8389 -7.4787 -7.4787 -7.2964 -7.2964 -7.0478 -7.0478 -7.0335 -7.0335 -2.5051 -2.5051 -2.0960 -2.0960 1.3430 1.3430 2.9618 2.9618 2.9870 2.9870 3.0663 3.0663 3.1223 3.1223 3.2242 3.2242 3.2384 3.2384 5.7144 5.7144 9.0679 9.0679 9.5557 9.5557 11.8656 11.8656 k = 0.0000 0.5000-0.0000 ( 3250 PWs) bands (ev): -23.6624 -23.6624 -13.7488 -13.7488 -12.3782 -12.3782 -11.8389 -11.8389 -7.4803 -7.4803 -7.2964 -7.2964 -7.0477 -7.0477 -7.0334 -7.0334 -2.5048 -2.5048 -2.0958 -2.0958 1.3524 1.3524 2.9612 2.9612 2.9863 2.9863 3.0675 3.0675 3.1220 3.1220 3.2240 3.2240 3.2383 3.2383 5.7029 5.7029 9.0672 9.0672 9.5551 9.5551 11.8722 11.8722 k = 0.0000 0.5000-0.0000 ( 3250 PWs) bands (ev): -23.6624 -23.6624 -13.7488 -13.7488 -12.3782 -12.3782 -11.8389 -11.8389 -7.4803 -7.4803 -7.2964 -7.2964 -7.0477 -7.0477 -7.0334 -7.0334 -2.5048 -2.5048 -2.0958 -2.0958 1.3524 1.3524 2.9612 2.9612 2.9863 2.9863 3.0675 3.0675 3.1220 3.1220 3.2240 3.2240 3.2383 3.2383 5.7029 5.7029 9.0672 9.0672 9.5551 9.5551 11.8722 11.8722 k = 0.0139 0.5000-0.0000 ( 3250 PWs) bands (ev): -23.6624 -23.6624 -13.7480 -13.7480 -12.3782 -12.3782 -11.8395 -11.8395 -7.4833 -7.4833 -7.2967 -7.2967 -7.0477 -7.0477 -7.0336 -7.0336 -2.5016 -2.5016 -2.0926 -2.0926 1.3529 1.3529 2.9575 2.9575 2.9830 2.9830 3.0658 3.0658 3.1287 3.1287 3.2244 3.2244 3.2388 3.2388 5.7017 5.7017 9.0636 9.0636 9.5514 9.5514 11.8740 11.8740 k = 0.0278 0.5000-0.0000 ( 3270 PWs) bands (ev): -23.6624 -23.6624 -13.7456 -13.7456 -12.3782 -12.3782 -11.8412 -11.8412 -7.4925 -7.4925 -7.2975 -7.2975 -7.0478 -7.0478 -7.0340 -7.0340 -2.4921 -2.4921 -2.0827 -2.0827 1.3544 1.3544 2.9444 2.9444 2.9778 2.9778 3.0610 3.0610 3.1462 3.1462 3.2247 3.2247 3.2412 3.2412 5.6983 5.6983 9.0528 9.0528 9.5406 9.5406 11.8794 11.8794 k = 0.0417 0.5000-0.0000 ( 3272 PWs) bands (ev): -23.6624 -23.6624 -13.7416 -13.7416 -12.3783 -12.3783 -11.8440 -11.8440 -7.5076 -7.5076 -7.2988 -7.2988 -7.0479 -7.0479 -7.0346 -7.0346 -2.4773 -2.4773 -2.0656 -2.0656 1.3567 1.3567 2.9227 2.9227 2.9745 2.9745 3.0536 3.0536 3.1695 3.1695 3.2231 3.2231 3.2468 3.2468 5.6926 5.6926 9.0344 9.0344 9.5234 9.5234 11.8884 11.8884 k = 0.0556 0.5000-0.0000 ( 3272 PWs) bands (ev): -23.6623 -23.6623 -13.7359 -13.7359 -12.3784 -12.3784 -11.8479 -11.8479 -7.5288 -7.5288 -7.3002 -7.3002 -7.0480 -7.0480 -7.0354 -7.0354 -2.4584 -2.4584 -2.0403 -2.0403 1.3601 1.3601 2.8963 2.8963 2.9722 2.9722 3.0441 3.0441 3.1958 3.1958 3.2198 3.2198 3.2551 3.2551 5.6847 5.6847 9.0077 9.0077 9.5007 9.5007 11.9009 11.9009 k = 0.0694 0.5000-0.0000 ( 3280 PWs) bands (ev): -23.6623 -23.6623 -13.7287 -13.7287 -12.3785 -12.3785 -11.8530 -11.8530 -7.5556 -7.5556 -7.3018 -7.3018 -7.0482 -7.0482 -7.0364 -7.0364 -2.4372 -2.4372 -2.0054 -2.0054 1.3644 1.3644 2.8674 2.8674 2.9701 2.9701 3.0328 3.0328 3.2132 3.2132 3.2253 3.2253 3.2657 3.2657 5.6746 5.6746 8.9718 8.9718 9.4737 9.4737 11.9169 11.9169 k = 0.0833 0.5000-0.0000 ( 3280 PWs) bands (ev): -23.6622 -23.6622 -13.7199 -13.7199 -12.3786 -12.3786 -11.8592 -11.8592 -7.5878 -7.5878 -7.3033 -7.3033 -7.0484 -7.0484 -7.0375 -7.0375 -2.4152 -2.4152 -1.9598 -1.9598 1.3696 1.3696 2.8372 2.8372 2.9679 2.9679 3.0203 3.0203 3.2073 3.2073 3.2534 3.2534 3.2778 3.2778 5.6624 5.6624 8.9259 8.9259 9.4440 9.4440 11.9363 11.9363 k = 0.0972 0.5000-0.0000 ( 3298 PWs) bands (ev): -23.6622 -23.6622 -13.7095 -13.7095 -12.3787 -12.3787 -11.8665 -11.8665 -7.6248 -7.6248 -7.3048 -7.3048 -7.0486 -7.0486 -7.0387 -7.0387 -2.3940 -2.3940 -1.9028 -1.9028 1.3757 1.3757 2.8061 2.8061 2.9654 2.9654 3.0067 3.0067 3.1995 3.1995 3.2822 3.2822 3.2917 3.2917 5.6482 5.6482 8.8691 8.8691 9.4128 9.4128 11.9590 11.9590 k = 0.1111 0.5000-0.0000 ( 3298 PWs) bands (ev): -23.6621 -23.6621 -13.6976 -13.6976 -12.3789 -12.3789 -11.8750 -11.8750 -7.6662 -7.6662 -7.3062 -7.3062 -7.0490 -7.0490 -7.0399 -7.0399 -2.3743 -2.3743 -1.8342 -1.8342 1.3827 1.3827 2.7745 2.7745 2.9626 2.9626 2.9922 2.9922 3.1906 3.1906 3.3039 3.3039 3.3139 3.3139 5.6319 5.6319 8.8009 8.8009 9.3815 9.3815 11.9850 11.9850 k = 0.1250 0.5000-0.0000 ( 3294 PWs) bands (ev): -23.6620 -23.6620 -13.6841 -13.6841 -12.3791 -12.3791 -11.8847 -11.8847 -7.7114 -7.7114 -7.3075 -7.3075 -7.0493 -7.0493 -7.0411 -7.0411 -2.3565 -2.3565 -1.7541 -1.7541 1.3907 1.3907 2.7426 2.7426 2.9591 2.9591 2.9773 2.9773 3.1805 3.1805 3.3196 3.3196 3.3432 3.3432 5.6138 5.6138 8.7212 8.7212 9.3508 9.3508 12.0140 12.0140 k = 0.1389 0.5000-0.0000 ( 3304 PWs) bands (ev): -23.6619 -23.6619 -13.6692 -13.6692 -12.3793 -12.3793 -11.8956 -11.8956 -7.7597 -7.7597 -7.3088 -7.3088 -7.0499 -7.0499 -7.0422 -7.0422 -2.3407 -2.3407 -1.6634 -1.6634 1.3995 1.3995 2.7104 2.7104 2.9533 2.9533 2.9638 2.9638 3.1696 3.1696 3.3357 3.3357 3.3731 3.3731 5.5938 5.5938 8.6302 8.6302 9.3212 9.3212 12.0460 12.0460 k = 0.1528 0.5000-0.0000 ( 3300 PWs) bands (ev): -23.6618 -23.6618 -13.6528 -13.6528 -12.3795 -12.3795 -11.9076 -11.9076 -7.8104 -7.8104 -7.3099 -7.3099 -7.0505 -7.0505 -7.0432 -7.0432 -2.3264 -2.3264 -1.5630 -1.5630 1.4091 1.4091 2.6780 2.6780 2.9403 2.9403 2.9564 2.9564 3.1577 3.1577 3.3526 3.3526 3.4030 3.4030 5.5722 5.5722 8.5286 8.5286 9.2929 9.2929 12.0809 12.0809 k = 0.1667 0.5000-0.0000 ( 3292 PWs) bands (ev): -23.6616 -23.6616 -13.6351 -13.6351 -12.3797 -12.3797 -11.9209 -11.9209 -7.8631 -7.8631 -7.3110 -7.3110 -7.0512 -7.0512 -7.0441 -7.0441 -2.3135 -2.3135 -1.4539 -1.4539 1.4195 1.4195 2.6456 2.6456 2.9234 2.9234 2.9521 2.9521 3.1451 3.1451 3.3702 3.3702 3.4328 3.4328 5.5489 5.5489 8.4172 8.4172 9.2658 9.2658 12.1183 12.1183 k = 0.1806 0.5000-0.0000 ( 3300 PWs) bands (ev): -23.6615 -23.6615 -13.6159 -13.6159 -12.3799 -12.3799 -11.9353 -11.9353 -7.9172 -7.9172 -7.3121 -7.3121 -7.0522 -7.0522 -7.0449 -7.0449 -2.3017 -2.3017 -1.3370 -1.3370 1.4308 1.4308 2.6131 2.6131 2.9050 2.9050 2.9482 2.9482 3.1317 3.1317 3.3888 3.3888 3.4626 3.4626 5.5242 5.5242 8.2969 8.2969 9.2399 9.2399 12.1581 12.1581 k = 0.1944 0.5000-0.0000 ( 3308 PWs) bands (ev): -23.6614 -23.6614 -13.5955 -13.5955 -12.3802 -12.3802 -11.9509 -11.9509 -7.9721 -7.9721 -7.3132 -7.3132 -7.0534 -7.0534 -7.0455 -7.0455 -2.2907 -2.2907 -1.2133 -1.2133 1.4428 1.4428 2.5807 2.5807 2.8857 2.8857 2.9443 2.9443 3.1178 3.1178 3.4083 3.4083 3.4923 3.4923 5.4982 5.4982 8.1686 8.1686 9.2151 9.2151 12.2000 12.2000 k = 0.2083 0.5000-0.0000 ( 3310 PWs) bands (ev): -23.6613 -23.6613 -13.5737 -13.5737 -12.3805 -12.3805 -11.9676 -11.9676 -8.0272 -8.0272 -7.3143 -7.3143 -7.0546 -7.0546 -7.0459 -7.0459 -2.2804 -2.2804 -1.0835 -1.0835 1.4556 1.4556 2.5484 2.5484 2.8655 2.8655 2.9404 2.9404 3.1035 3.1035 3.4288 3.4288 3.5218 3.5218 5.4709 5.4709 8.0331 8.0331 9.1912 9.1912 12.2438 12.2438 k = 0.2222 0.5000-0.0000 ( 3306 PWs) bands (ev): -23.6611 -23.6611 -13.5508 -13.5508 -12.3807 -12.3807 -11.9856 -11.9856 -8.0823 -8.0823 -7.3153 -7.3153 -7.0560 -7.0560 -7.0463 -7.0463 -2.2706 -2.2706 -0.9484 -0.9484 1.4691 1.4691 2.5161 2.5161 2.8443 2.8443 2.9364 2.9364 3.0887 3.0887 3.4506 3.4506 3.5511 3.5511 5.4426 5.4426 7.8914 7.8914 9.1683 9.1683 12.2891 12.2891 k = 0.2361 0.5000-0.0000 ( 3306 PWs) bands (ev): -23.6610 -23.6610 -13.5268 -13.5268 -12.3810 -12.3810 -12.0046 -12.0046 -8.1367 -8.1367 -7.3163 -7.3163 -7.0574 -7.0574 -7.0466 -7.0466 -2.2613 -2.2613 -0.8088 -0.8088 1.4833 1.4833 2.4841 2.4841 2.8221 2.8221 2.9324 2.9324 3.0737 3.0737 3.4736 3.4736 3.5801 3.5801 5.4133 5.4133 7.7444 7.7444 9.1463 9.1463 12.3356 12.3356 k = 0.2500 0.5000-0.0000 ( 3310 PWs) bands (ev): -23.6608 -23.6608 -13.5017 -13.5017 -12.3813 -12.3813 -12.0248 -12.0248 -8.1902 -8.1902 -7.3173 -7.3173 -7.0589 -7.0589 -7.0468 -7.0468 -2.2523 -2.2523 -0.6654 -0.6654 1.4981 1.4981 2.4522 2.4522 2.7987 2.7987 2.9284 2.9284 3.0586 3.0586 3.4980 3.4980 3.6088 3.6088 5.3832 5.3832 7.5927 7.5927 9.1252 9.1252 12.3830 12.3830 k = 0.2639 0.5000-0.0000 ( 3306 PWs) bands (ev): -23.6607 -23.6607 -13.4757 -13.4757 -12.3816 -12.3816 -12.0459 -12.0459 -8.2423 -8.2423 -7.3182 -7.3182 -7.0604 -7.0604 -7.0470 -7.0470 -2.2437 -2.2437 -0.5187 -0.5187 1.5135 1.5135 2.4206 2.4206 2.7741 2.7741 2.9244 2.9244 3.0434 3.0434 3.5241 3.5241 3.6372 3.6372 5.3525 5.3525 7.4373 7.4373 9.1049 9.1049 12.4308 12.4308 k = 0.2778 0.5000-0.0000 ( 3310 PWs) bands (ev): -23.6605 -23.6605 -13.4489 -13.4489 -12.3819 -12.3819 -12.0681 -12.0681 -8.2928 -8.2928 -7.3192 -7.3192 -7.0619 -7.0619 -7.0472 -7.0472 -2.2354 -2.2354 -0.3696 -0.3696 1.5294 1.5294 2.3893 2.3893 2.7481 2.7481 2.9204 2.9204 3.0283 3.0283 3.5519 3.5519 3.6651 3.6651 5.3211 5.3211 7.2789 7.2789 9.0856 9.0856 12.4786 12.4786 k = 0.2917 0.5000-0.0000 ( 3298 PWs) bands (ev): -23.6604 -23.6604 -13.4213 -13.4213 -12.3822 -12.3822 -12.0911 -12.0911 -8.3414 -8.3414 -7.3201 -7.3201 -7.0633 -7.0633 -7.0473 -7.0473 -2.2274 -2.2274 -0.2185 -0.2185 1.5459 1.5459 2.3583 2.3583 2.7207 2.7207 2.9165 2.9165 3.0135 3.0135 3.5818 3.5818 3.6926 3.6926 5.2894 5.2894 7.1183 7.1183 9.0672 9.0672 12.5260 12.5260 k = 0.3056 0.5000-0.0000 ( 3298 PWs) bands (ev): -23.6602 -23.6602 -13.3932 -13.3932 -12.3825 -12.3825 -12.1149 -12.1149 -8.3878 -8.3878 -7.3209 -7.3209 -7.0647 -7.0647 -7.0474 -7.0474 -2.2198 -2.2198 -0.0662 -0.0662 1.5629 1.5629 2.3276 2.3276 2.6915 2.6915 2.9127 2.9127 2.9989 2.9989 3.6139 3.6139 3.7195 3.7195 5.2574 5.2574 6.9563 6.9563 9.0497 9.0497 12.5724 12.5724 k = 0.3194 0.5000-0.0000 ( 3298 PWs) bands (ev): -23.6601 -23.6601 -13.3646 -13.3646 -12.3829 -12.3829 -12.1393 -12.1393 -8.4318 -8.4318 -7.3218 -7.3218 -7.0661 -7.0661 -7.0474 -7.0474 -2.2125 -2.2125 0.0868 0.0868 1.5802 1.5802 2.2973 2.2973 2.6605 2.6605 2.9090 2.9090 2.9848 2.9848 3.6485 3.6485 3.7457 3.7457 5.2251 5.2251 6.7939 6.7939 9.0333 9.0333 12.6174 12.6174 k = 0.3333 0.5000-0.0000 ( 3282 PWs) bands (ev): -23.6600 -23.6600 -13.3358 -13.3358 -12.3832 -12.3832 -12.1642 -12.1642 -8.4732 -8.4732 -7.3226 -7.3226 -7.0674 -7.0674 -7.0475 -7.0475 -2.2056 -2.2056 0.2396 0.2396 1.5979 1.5979 2.2674 2.2674 2.6275 2.6275 2.9055 2.9055 2.9712 2.9712 3.6858 3.6858 3.7711 3.7711 5.1926 5.1926 6.6320 6.6320 9.0179 9.0179 12.6606 12.6606 k = 0.3472 0.5000-0.0000 ( 3278 PWs) bands (ev): -23.6598 -23.6598 -13.3070 -13.3070 -12.3836 -12.3836 -12.1893 -12.1893 -8.5118 -8.5118 -7.3233 -7.3233 -7.0687 -7.0687 -7.0475 -7.0475 -2.1991 -2.1991 0.3916 0.3916 1.6158 1.6158 2.2379 2.2379 2.5923 2.5923 2.9021 2.9021 2.9583 2.9583 3.7262 3.7262 3.7956 3.7956 5.1600 5.1600 6.4716 6.4716 9.0036 9.0036 12.7016 12.7016 k = 0.3611 0.5000-0.0000 ( 3276 PWs) bands (ev): -23.6597 -23.6597 -13.2785 -13.2785 -12.3840 -12.3840 -12.2144 -12.2144 -8.5475 -8.5475 -7.3241 -7.3241 -7.0699 -7.0699 -7.0476 -7.0476 -2.1930 -2.1930 0.5421 0.5421 1.6338 1.6338 2.2089 2.2089 2.5546 2.5546 2.8990 2.8990 2.9461 2.9461 3.7697 3.7697 3.8192 3.8192 5.1271 5.1271 6.3139 6.3139 8.9905 8.9905 12.7399 12.7399 k = 0.3750 0.5000-0.0000 ( 3276 PWs) bands (ev): -23.6596 -23.6596 -13.2504 -13.2504 -12.3844 -12.3844 -12.2393 -12.2393 -8.5801 -8.5801 -7.3247 -7.3247 -7.0710 -7.0710 -7.0476 -7.0476 -2.1874 -2.1874 0.6903 0.6903 1.6519 1.6519 2.1801 2.1801 2.5143 2.5143 2.8960 2.8960 2.9347 2.9347 3.8162 3.8162 3.8421 3.8421 5.0936 5.0936 6.1604 6.1604 8.9784 8.9784 12.7753 12.7753 k = 0.3889 0.5000-0.0000 ( 3272 PWs) bands (ev): -23.6595 -23.6595 -13.2232 -13.2232 -12.3850 -12.3850 -12.2635 -12.2635 -8.6096 -8.6096 -7.3253 -7.3253 -7.0720 -7.0720 -7.0476 -7.0476 -2.1823 -2.1823 0.8354 0.8354 1.6698 1.6698 2.1517 2.1517 2.4715 2.4715 2.8934 2.8934 2.9244 2.9244 3.8573 3.8573 3.8729 3.8729 5.0592 5.0592 6.0127 6.0127 8.9676 8.9676 12.8074 12.8074 k = 0.4028 0.5000-0.0000 ( 3270 PWs) bands (ev): -23.6594 -23.6594 -13.1973 -13.1973 -12.3857 -12.3857 -12.2866 -12.2866 -8.6357 -8.6357 -7.3259 -7.3259 -7.0729 -7.0729 -7.0476 -7.0476 -2.1777 -2.1777 0.9764 0.9764 1.6874 1.6874 2.1233 2.1233 2.4260 2.4260 2.8909 2.8909 2.9150 2.9150 3.8788 3.8788 3.9253 3.9253 5.0232 5.0232 5.8731 5.8731 8.9580 8.9580 12.8361 12.8361 k = 0.4167 0.5000-0.0000 ( 3270 PWs) bands (ev): -23.6593 -23.6593 -13.1731 -13.1731 -12.3866 -12.3866 -12.3080 -12.3080 -8.6586 -8.6586 -7.3264 -7.3264 -7.0737 -7.0737 -7.0477 -7.0477 -2.1736 -2.1736 1.1126 1.1126 1.7044 1.7044 2.0946 2.0946 2.3784 2.3784 2.8888 2.8888 2.9067 2.9067 3.8963 3.8963 3.9838 3.9838 4.9846 4.9846 5.7442 5.7442 8.9496 8.9496 12.8612 12.8612 k = 0.4306 0.5000-0.0000 ( 3278 PWs) bands (ev): -23.6593 -23.6593 -13.1512 -13.1512 -12.3880 -12.3880 -12.3270 -12.3270 -8.6780 -8.6780 -7.3268 -7.3268 -7.0744 -7.0744 -7.0477 -7.0477 -2.1701 -2.1701 1.2428 1.2428 1.7203 1.7203 2.0647 2.0647 2.3296 2.3296 2.8869 2.8869 2.8996 2.8996 3.9113 3.9113 4.0458 4.0458 4.9422 4.9422 5.6293 5.6293 8.9425 8.9425 12.8826 12.8826 k = 0.4444 0.5000-0.0000 ( 3280 PWs) bands (ev): -23.6592 -23.6592 -13.1320 -13.1320 -12.3900 -12.3900 -12.3429 -12.3429 -8.6940 -8.6940 -7.3272 -7.3272 -7.0749 -7.0749 -7.0477 -7.0477 -2.1672 -2.1672 1.3659 1.3659 1.7348 1.7348 2.0322 2.0322 2.2815 2.2815 2.8853 2.8853 2.8938 2.8938 3.9240 3.9240 4.1100 4.1100 4.8952 4.8952 5.5318 5.5318 8.9366 8.9366 12.9002 12.9002 k = 0.4583 0.5000-0.0000 ( 3272 PWs) bands (ev): -23.6592 -23.6592 -13.1163 -13.1163 -12.3928 -12.3928 -12.3547 -12.3547 -8.7064 -8.7064 -7.3274 -7.3274 -7.0754 -7.0754 -7.0477 -7.0477 -2.1650 -2.1650 1.4805 1.4805 1.7474 1.7474 1.9948 1.9948 2.2376 2.2376 2.8839 2.8839 2.8893 2.8893 3.9341 3.9341 4.1739 4.1739 4.8442 4.8442 5.4549 5.4549 8.9321 8.9321 12.9139 12.9139 k = 0.4722 0.5000-0.0000 ( 3270 PWs) bands (ev): -23.6592 -23.6592 -13.1046 -13.1046 -12.3963 -12.3963 -12.3623 -12.3623 -8.7153 -8.7153 -7.3276 -7.3276 -7.0757 -7.0757 -7.0477 -7.0477 -2.1634 -2.1634 1.5839 1.5839 1.7573 1.7573 1.9502 1.9502 2.2022 2.2022 2.8827 2.8827 2.8863 2.8863 3.9414 3.9414 4.2325 4.2325 4.7937 4.7937 5.4002 5.4002 8.9288 8.9288 12.9237 12.9237 k = 0.4861 0.5000-0.0000 ( 3276 PWs) bands (ev): -23.6591 -23.6591 -13.0973 -13.0973 -12.3993 -12.3993 -12.3662 -12.3662 -8.7207 -8.7207 -7.3278 -7.3278 -7.0759 -7.0759 -7.0477 -7.0477 -2.1624 -2.1624 1.6689 1.6689 1.7643 1.7643 1.9011 1.9011 2.1795 2.1795 2.8818 2.8818 2.8847 2.8847 3.9459 3.9459 4.2769 4.2769 4.7533 4.7533 5.3678 5.3678 8.9268 8.9268 12.9296 12.9296 k = 0.5000 0.5000-0.0000 ( 3276 PWs) bands (ev): -23.6591 -23.6591 -13.0948 -13.0948 -12.4005 -12.4005 -12.3673 -12.3673 -8.7225 -8.7225 -7.3278 -7.3278 -7.0760 -7.0760 -7.0477 -7.0477 -2.1620 -2.1620 1.7087 1.7087 1.7680 1.7680 1.8721 1.8721 2.1718 2.1718 2.8814 2.8814 2.8843 2.8843 3.9473 3.9473 4.2941 4.2941 4.7372 4.7372 5.3572 5.3572 8.9262 8.9262 12.9315 12.9315 k = 0.5000 0.5000-0.0000 ( 3276 PWs) bands (ev): -23.6591 -23.6591 -13.0948 -13.0948 -12.4005 -12.4005 -12.3673 -12.3673 -8.7225 -8.7225 -7.3278 -7.3278 -7.0760 -7.0760 -7.0477 -7.0477 -2.1620 -2.1620 1.7087 1.7087 1.7680 1.7680 1.8721 1.8721 2.1718 2.1718 2.8814 2.8814 2.8843 2.8843 3.9473 3.9473 4.2941 4.2941 4.7372 4.7372 5.3572 5.3572 8.9262 8.9262 12.9315 12.9315 k = 0.4900 0.4900-0.0000 ( 3276 PWs) bands (ev): -23.6591 -23.6591 -13.0974 -13.0974 -12.3992 -12.3992 -12.3662 -12.3662 -8.7206 -8.7206 -7.3278 -7.3278 -7.0759 -7.0759 -7.0477 -7.0477 -2.1624 -2.1624 1.6680 1.6680 1.7641 1.7641 1.9014 1.9014 2.1800 2.1800 2.8818 2.8818 2.8847 2.8847 3.9458 3.9458 4.2762 4.2762 4.7540 4.7540 5.3681 5.3681 8.9268 8.9268 12.9295 12.9295 k = 0.4800 0.4800-0.0000 ( 3269 PWs) bands (ev): -23.6592 -23.6592 -13.1049 -13.1049 -12.3958 -12.3958 -12.3625 -12.3625 -8.7151 -8.7151 -7.3276 -7.3276 -7.0757 -7.0757 -7.0477 -7.0477 -2.1634 -2.1634 1.5834 1.5834 1.7561 1.7561 1.9469 1.9469 2.2061 2.2061 2.8831 2.8831 2.8861 2.8861 3.9412 3.9412 4.2293 4.2293 4.7982 4.7982 5.4004 5.4004 8.9289 8.9289 12.9231 12.9231 k = 0.4700 0.4700-0.0000 ( 3277 PWs) bands (ev): -23.6592 -23.6592 -13.1172 -13.1172 -12.3907 -12.3907 -12.3560 -12.3560 -8.7058 -8.7058 -7.3274 -7.3274 -7.0754 -7.0754 -7.0477 -7.0477 -2.1651 -2.1651 1.4838 1.4838 1.7430 1.7430 1.9799 1.9799 2.2505 2.2505 2.8853 2.8853 2.8883 2.8883 3.9339 3.9339 4.1656 4.1656 4.8585 4.8585 5.4525 5.4525 8.9323 8.9323 12.9117 12.9117 k = 0.4600 0.4600-0.0000 ( 3281 PWs) bands (ev): -23.6592 -23.6592 -13.1338 -13.1338 -12.3848 -12.3848 -12.3463 -12.3463 -8.6929 -8.6929 -7.3272 -7.3272 -7.0749 -7.0749 -7.0477 -7.0477 -2.1674 -2.1674 1.3769 1.3769 1.7234 1.7234 1.9997 1.9997 2.3083 2.3083 2.8883 2.8883 2.8914 2.8914 3.9241 3.9241 4.0942 4.0942 4.9281 4.9281 5.5219 5.5219 8.9370 8.9370 12.8945 12.8945 k = 0.4500 0.4500-0.0000 ( 3275 PWs) bands (ev): -23.6593 -23.6593 -13.1541 -13.1541 -12.3785 -12.3785 -12.3335 -12.3335 -8.6763 -8.6763 -7.3268 -7.3268 -7.0743 -7.0743 -7.0477 -7.0477 -2.1704 -2.1704 1.2652 1.2652 1.6960 1.6960 2.0120 2.0120 2.3723 2.3723 2.8921 2.8921 2.8954 2.8954 3.9122 3.9122 4.0203 4.0203 5.0039 5.0039 5.6059 5.6059 8.9431 8.9431 12.8705 12.8705 k = 0.4400 0.4400-0.0000 ( 3267 PWs) bands (ev): -23.6594 -23.6594 -13.1778 -13.1778 -12.3718 -12.3718 -12.3181 -12.3181 -8.6561 -8.6561 -7.3264 -7.3264 -7.0737 -7.0737 -7.0476 -7.0476 -2.1741 -2.1741 1.1503 1.1503 1.6601 1.6601 2.0219 2.0219 2.4377 2.4377 2.8966 2.8966 2.9002 2.9002 3.8984 3.8984 3.9467 3.9467 5.0851 5.0851 5.7016 5.7016 8.9505 8.9505 12.8393 12.8393 k = 0.4300 0.4300-0.0000 ( 3265 PWs) bands (ev): -23.6594 -23.6594 -13.2041 -13.2041 -12.3647 -12.3647 -12.3007 -12.3007 -8.6323 -8.6323 -7.3259 -7.3259 -7.0729 -7.0729 -7.0476 -7.0476 -2.1783 -2.1783 1.0330 1.0330 1.6151 1.6151 2.0320 2.0320 2.5015 2.5015 2.9019 2.9019 2.9060 2.9060 3.8733 3.8733 3.8854 3.8854 5.1716 5.1716 5.8064 5.8064 8.9593 8.9593 12.8004 12.8004 k = 0.4200 0.4200-0.0000 ( 3261 PWs) bands (ev): -23.6595 -23.6595 -13.2327 -13.2327 -12.3570 -12.3570 -12.2818 -12.2818 -8.6049 -8.6049 -7.3254 -7.3254 -7.0720 -7.0720 -7.0476 -7.0476 -2.1831 -2.1831 0.9140 0.9140 1.5610 1.5610 2.0440 2.0440 2.5623 2.5623 2.9080 2.9080 2.9126 2.9126 3.8062 3.8062 3.8682 3.8682 5.2634 5.2634 5.9183 5.9183 8.9693 8.9693 12.7541 12.7541 k = 0.4100 0.4100-0.0000 ( 3265 PWs) bands (ev): -23.6596 -23.6596 -13.2631 -13.2631 -12.3486 -12.3486 -12.2619 -12.2619 -8.5740 -8.5740 -7.3249 -7.3249 -7.0711 -7.0711 -7.0476 -7.0476 -2.1885 -2.1885 0.7937 0.7937 1.4982 1.4982 2.0582 2.0582 2.6195 2.6195 2.9147 2.9147 2.9199 2.9199 3.7419 3.7419 3.8513 3.8513 5.3606 5.3606 6.0356 6.0356 8.9807 8.9807 12.7007 12.7007 k = 0.4000 0.4000-0.0000 ( 3261 PWs) bands (ev): -23.6598 -23.6598 -13.2950 -13.2950 -12.3396 -12.3396 -12.2414 -12.2414 -8.5397 -8.5397 -7.3243 -7.3243 -7.0702 -7.0702 -7.0475 -7.0475 -2.1945 -2.1945 0.6728 0.6728 1.4272 1.4272 2.0750 2.0750 2.6727 2.6727 2.9221 2.9221 2.9280 2.9280 3.6819 3.6819 3.8339 3.8339 5.4629 5.4629 6.1570 6.1570 8.9933 8.9933 12.6408 12.6408 k = 0.3900 0.3900-0.0000 ( 3271 PWs) bands (ev): -23.6599 -23.6599 -13.3280 -13.3280 -12.3299 -12.3299 -12.2206 -12.2206 -8.5020 -8.5020 -7.3237 -7.3237 -7.0692 -7.0692 -7.0475 -7.0475 -2.2009 -2.2009 0.5514 0.5514 1.3486 1.3486 2.0942 2.0942 2.7221 2.7221 2.9302 2.9302 2.9367 2.9367 3.6262 3.6262 3.8161 3.8161 5.5702 5.5702 6.2814 6.2814 9.0072 9.0072 12.5749 12.5749 k = 0.3800 0.3800-0.0000 ( 3275 PWs) bands (ev): -23.6600 -23.6600 -13.3619 -13.3619 -12.3194 -12.3194 -12.1999 -12.1999 -8.4610 -8.4610 -7.3231 -7.3231 -7.0682 -7.0682 -7.0475 -7.0475 -2.2078 -2.2078 0.4301 0.4301 1.2631 1.2631 2.1159 2.1159 2.7676 2.7676 2.9390 2.9390 2.9461 2.9461 3.5751 3.5751 3.7980 3.7980 5.6820 5.6820 6.4081 6.4081 9.0223 9.0223 12.5038 12.5038 k = 0.3700 0.3700-0.0000 ( 3275 PWs) bands (ev): -23.6602 -23.6602 -13.3963 -13.3963 -12.3082 -12.3082 -12.1794 -12.1794 -8.4167 -8.4167 -7.3225 -7.3225 -7.0672 -7.0672 -7.0474 -7.0474 -2.2152 -2.2152 0.3090 0.3090 1.1714 1.1714 2.1398 2.1398 2.8094 2.8094 2.9484 2.9484 2.9561 2.9561 3.5283 3.5283 3.7797 3.7797 5.7979 5.7979 6.5365 6.5365 9.0386 9.0386 12.4281 12.4281 k = 0.3600 0.3600-0.0000 ( 3285 PWs) bands (ev): -23.6604 -23.6604 -13.4311 -13.4311 -12.2964 -12.2964 -12.1592 -12.1592 -8.3693 -8.3693 -7.3220 -7.3220 -7.0663 -7.0663 -7.0473 -7.0473 -2.2230 -2.2230 0.1886 0.1886 1.0742 1.0742 2.1659 2.1659 2.8478 2.8478 2.9584 2.9584 2.9666 2.9666 3.4858 3.4858 3.7612 3.7612 5.9175 5.9175 6.6659 6.6659 9.0561 9.0561 12.3485 12.3485 k = 0.3500 0.3500-0.0000 ( 3281 PWs) bands (ev): -23.6605 -23.6605 -13.4662 -13.4662 -12.2839 -12.2839 -12.1395 -12.1395 -8.3188 -8.3188 -7.3214 -7.3214 -7.0654 -7.0654 -7.0472 -7.0472 -2.2312 -2.2312 0.0690 0.0690 0.9722 0.9722 2.1940 2.1940 2.8830 2.8830 2.9690 2.9690 2.9775 2.9775 3.4473 3.4473 3.7427 3.7427 6.0402 6.0402 6.7960 6.7960 9.0748 9.0748 12.2656 12.2656 k = 0.3400 0.3400-0.0000 ( 3289 PWs) bands (ev): -23.6607 -23.6607 -13.5012 -13.5012 -12.2707 -12.2707 -12.1204 -12.1204 -8.2654 -8.2654 -7.3209 -7.3209 -7.0646 -7.0646 -7.0471 -7.0471 -2.2397 -2.2397 -0.0496 -0.0496 0.8660 0.8660 2.2240 2.2240 2.9153 2.9153 2.9801 2.9801 2.9888 2.9888 3.4126 3.4126 3.7241 3.7241 6.1655 6.1655 6.9263 6.9263 9.0946 9.0946 12.1801 12.1801 k = 0.3300 0.3300-0.0000 ( 3289 PWs) bands (ev): -23.6609 -23.6609 -13.5362 -13.5362 -12.2570 -12.2570 -12.1019 -12.1019 -8.2091 -8.2091 -7.3205 -7.3205 -7.0639 -7.0639 -7.0470 -7.0470 -2.2486 -2.2486 -0.1668 -0.1668 0.7562 0.7562 2.2558 2.2558 2.9449 2.9449 2.9917 2.9917 3.0006 3.0006 3.3815 3.3815 3.7055 3.7055 6.2930 6.2930 7.0566 7.0566 9.1155 9.1155 12.0923 12.0923 k = 0.3200 0.3200-0.0000 ( 3289 PWs) bands (ev): -23.6611 -23.6611 -13.5710 -13.5710 -12.2427 -12.2427 -12.0841 -12.0841 -8.1501 -8.1501 -7.3201 -7.3201 -7.0632 -7.0632 -7.0468 -7.0468 -2.2577 -2.2577 -0.2825 -0.2825 0.6434 0.6434 2.2891 2.2891 2.9721 2.9721 3.0038 3.0038 3.0126 3.0126 3.3538 3.3538 3.6869 3.6869 6.4221 6.4221 7.1866 7.1866 9.1374 9.1374 12.0027 12.0027 k = 0.3100 0.3100-0.0000 ( 3281 PWs) bands (ev): -23.6613 -23.6613 -13.6054 -13.6054 -12.2279 -12.2279 -12.0671 -12.0671 -8.0885 -8.0885 -7.3197 -7.3197 -7.0627 -7.0627 -7.0467 -7.0467 -2.2672 -2.2672 -0.3964 -0.3964 0.5280 0.5280 2.3240 2.3240 2.9969 2.9969 3.0162 3.0162 3.0251 3.0251 3.3292 3.3292 3.6684 3.6684 6.5524 6.5524 7.3160 7.3160 9.1604 9.1604 11.9119 11.9119 k = 0.3000 0.3000-0.0000 ( 3273 PWs) bands (ev): -23.6615 -23.6615 -13.6393 -13.6393 -12.2127 -12.2127 -12.0508 -12.0508 -8.0245 -8.0245 -7.3194 -7.3194 -7.0622 -7.0622 -7.0466 -7.0466 -2.2769 -2.2769 -0.5084 -0.5084 0.4107 0.4107 2.3603 2.3603 3.0194 3.0194 3.0291 3.0291 3.0381 3.0381 3.3075 3.3075 3.6500 3.6500 6.6833 6.6833 7.4446 7.4446 9.1845 9.1845 11.8201 11.8201 k = 0.2900 0.2900-0.0000 ( 3265 PWs) bands (ev): -23.6617 -23.6617 -13.6728 -13.6728 -12.1970 -12.1970 -12.0353 -12.0353 -7.9581 -7.9581 -7.3192 -7.3192 -7.0619 -7.0619 -7.0465 -7.0465 -2.2869 -2.2869 -0.6184 -0.6184 0.2917 0.2917 2.3978 2.3978 3.0391 3.0391 3.0423 3.0423 3.0522 3.0522 3.2886 3.2886 3.6318 3.6318 6.8145 6.8145 7.5722 7.5722 9.2095 9.2095 11.7278 11.7278 k = 0.2800 0.2800-0.0000 ( 3269 PWs) bands (ev): -23.6619 -23.6619 -13.7056 -13.7056 -12.1810 -12.1810 -12.0205 -12.0205 -7.8896 -7.8896 -7.3190 -7.3190 -7.0616 -7.0616 -7.0465 -7.0465 -2.2971 -2.2971 -0.7260 -0.7260 0.1715 0.1715 2.4364 2.4364 3.0556 3.0556 3.0558 3.0558 3.0680 3.0680 3.2723 3.2723 3.6137 3.6137 6.9454 6.9454 7.6986 7.6986 9.2354 9.2354 11.6351 11.6351 k = 0.2700 0.2700-0.0000 ( 3273 PWs) bands (ev): -23.6621 -23.6621 -13.7378 -13.7378 -12.1646 -12.1646 -12.0065 -12.0065 -7.8190 -7.8190 -7.3189 -7.3189 -7.0615 -7.0615 -7.0466 -7.0466 -2.3076 -2.3076 -0.8312 -0.8312 0.0505 0.0505 2.4761 2.4761 3.0692 3.0692 3.0699 3.0699 3.0847 3.0847 3.2585 3.2585 3.5958 3.5958 7.0757 7.0757 7.8236 7.8236 9.2621 9.2621 11.5426 11.5426 k = 0.2600 0.2600-0.0000 ( 3269 PWs) bands (ev): -23.6624 -23.6624 -13.7692 -13.7692 -12.1481 -12.1481 -11.9933 -11.9933 -7.7466 -7.7466 -7.3189 -7.3189 -7.0614 -7.0614 -7.0467 -7.0467 -2.3183 -2.3183 -0.9337 -0.9337 -0.0709 -0.0709 2.5165 2.5165 3.0823 3.0823 3.0837 3.0837 3.1011 3.1011 3.2470 3.2470 3.5782 3.5782 7.2048 7.2048 7.9472 7.9472 9.2898 9.2898 11.4503 11.4503 k = 0.2500 0.2500-0.0000 ( 3265 PWs) bands (ev): -23.6626 -23.6626 -13.7998 -13.7998 -12.1313 -12.1313 -11.9808 -11.9808 -7.6725 -7.6725 -7.3189 -7.3189 -7.0614 -7.0614 -7.0469 -7.0469 -2.3294 -2.3294 -1.0334 -1.0334 -0.1925 -0.1925 2.5577 2.5577 3.0948 3.0948 3.0976 3.0976 3.1168 3.1168 3.2377 3.2377 3.5609 3.5609 7.3323 7.3323 8.0690 8.0690 9.3183 9.3183 11.3586 11.3586 k = 0.2400 0.2400-0.0000 ( 3265 PWs) bands (ev): -23.6628 -23.6628 -13.8296 -13.8296 -12.1144 -12.1144 -11.9689 -11.9689 -7.5970 -7.5970 -7.3189 -7.3189 -7.0615 -7.0615 -7.0472 -7.0472 -2.3407 -2.3407 -1.1301 -1.1301 -0.3139 -0.3139 2.5994 2.5994 3.1069 3.1069 3.1117 3.1117 3.1315 3.1315 3.2305 3.2305 3.5439 3.5439 7.4579 7.4579 8.1890 8.1890 9.3475 9.3475 11.2678 11.2678 k = 0.2300 0.2300-0.0000 ( 3261 PWs) bands (ev): -23.6630 -23.6630 -13.8584 -13.8584 -12.0975 -12.0975 -11.9578 -11.9578 -7.5204 -7.5204 -7.3189 -7.3189 -7.0617 -7.0617 -7.0476 -7.0476 -2.3523 -2.3523 -1.2237 -1.2237 -0.4347 -0.4347 2.6415 2.6415 3.1186 3.1186 3.1258 3.1258 3.1453 3.1453 3.2252 3.2252 3.5273 3.5273 7.5811 7.5811 8.3071 8.3071 9.3774 9.3774 11.1781 11.1781 k = 0.2200 0.2200-0.0000 ( 3265 PWs) bands (ev): -23.6633 -23.6633 -13.8863 -13.8863 -12.0805 -12.0805 -11.9473 -11.9473 -7.4431 -7.4431 -7.3184 -7.3184 -7.0619 -7.0619 -7.0481 -7.0481 -2.3644 -2.3644 -1.3139 -1.3139 -0.5547 -0.5547 2.6838 2.6838 3.1300 3.1300 3.1399 3.1399 3.1582 3.1582 3.2218 3.2218 3.5110 3.5110 7.7015 7.7015 8.4230 8.4230 9.4080 9.4080 11.0898 11.0898 k = 0.2100 0.2100-0.0000 ( 3269 PWs) bands (ev): -23.6635 -23.6635 -13.9131 -13.9131 -12.0637 -12.0637 -11.9375 -11.9375 -7.3676 -7.3676 -7.3155 -7.3155 -7.0621 -7.0621 -7.0487 -7.0487 -2.3769 -2.3769 -1.4005 -1.4005 -0.6736 -0.6736 2.7261 2.7261 3.1411 3.1411 3.1539 3.1539 3.1703 3.1703 3.2201 3.2201 3.4953 3.4953 7.8187 7.8187 8.5367 8.5367 9.4392 9.4392 11.0030 11.0030 k = 0.2000 0.2000-0.0000 ( 3275 PWs) bands (ev): -23.6637 -23.6637 -13.9390 -13.9390 -12.0470 -12.0470 -11.9283 -11.9283 -7.3273 -7.3273 -7.2768 -7.2768 -7.0624 -7.0624 -7.0494 -7.0494 -2.3900 -2.3900 -1.4834 -1.4834 -0.7910 -0.7910 2.7683 2.7683 3.1518 3.1518 3.1678 3.1678 3.1814 3.1814 3.2202 3.2202 3.4800 3.4800 7.9323 7.9323 8.6479 8.6479 9.4710 9.4710 10.9181 10.9181 k = 0.1900 0.1900-0.0000 ( 3267 PWs) bands (ev): -23.6639 -23.6639 -13.9638 -13.9638 -12.0305 -12.0305 -11.9197 -11.9197 -7.3242 -7.3242 -7.2006 -7.2006 -7.0627 -7.0627 -7.0499 -7.0499 -2.4038 -2.4038 -1.5623 -1.5623 -0.9066 -0.9066 2.8102 2.8102 3.1620 3.1620 3.1814 3.1814 3.1917 3.1917 3.2218 3.2218 3.4653 3.4653 8.0419 8.0419 8.7565 8.7565 9.5033 9.5033 10.8353 10.8353 k = 0.1800 0.1800-0.0000 ( 3259 PWs) bands (ev): -23.6641 -23.6641 -13.9874 -13.9874 -12.0143 -12.0143 -11.9116 -11.9116 -7.3240 -7.3240 -7.1223 -7.1223 -7.0630 -7.0630 -7.0498 -7.0498 -2.4184 -2.4184 -1.6371 -1.6371 -1.0200 -1.0200 2.8515 2.8515 3.1719 3.1719 3.1948 3.1948 3.2011 3.2011 3.2250 3.2250 3.4511 3.4511 8.1473 8.1473 8.8623 8.8623 9.5360 9.5360 10.7547 10.7547 k = 0.1700 0.1700-0.0000 ( 3261 PWs) bands (ev): -23.6643 -23.6643 -14.0099 -14.0099 -11.9984 -11.9984 -11.9041 -11.9041 -7.3244 -7.3244 -7.0643 -7.0643 -7.0593 -7.0593 -7.0332 -7.0332 -2.4340 -2.4340 -1.7074 -1.7074 -1.1309 -1.1309 2.8921 2.8921 3.1812 3.1812 3.2077 3.2077 3.2098 3.2098 3.2295 3.2295 3.4376 3.4376 8.2480 8.2480 8.9651 8.9651 9.5690 9.5690 10.6768 10.6768 k = 0.1600 0.1600-0.0000 ( 3267 PWs) bands (ev): -23.6646 -23.6646 -14.0313 -14.0313 -11.9830 -11.9830 -11.8971 -11.8971 -7.3249 -7.3249 -7.0640 -7.0640 -7.0554 -7.0554 -6.9594 -6.9594 -2.4507 -2.4507 -1.7731 -1.7731 -1.2388 -1.2388 2.9317 2.9317 3.1902 3.1902 3.2176 3.2176 3.2204 3.2204 3.2352 3.2352 3.4247 3.4247 8.3437 8.3437 9.0645 9.0645 9.6022 9.6022 10.6016 10.6016 k = 0.1500 0.1500-0.0000 ( 3261 PWs) bands (ev): -23.6647 -23.6647 -14.0515 -14.0515 -11.9681 -11.9681 -11.8907 -11.8907 -7.3256 -7.3256 -7.0643 -7.0643 -7.0559 -7.0559 -6.8814 -6.8814 -2.4687 -2.4687 -1.8339 -1.8339 -1.3434 -1.3434 2.9702 2.9702 3.1987 3.1987 3.2250 3.2250 3.2323 3.2323 3.2417 3.2417 3.4126 3.4126 8.4343 8.4343 9.1605 9.1605 9.6355 9.6355 10.5294 10.5294 k = 0.1400 0.1400-0.0000 ( 3263 PWs) bands (ev): -23.6649 -23.6649 -14.0705 -14.0705 -11.9537 -11.9537 -11.8847 -11.8847 -7.3263 -7.3263 -7.0647 -7.0647 -7.0569 -7.0569 -6.8042 -6.8042 -2.4883 -2.4883 -1.8897 -1.8897 -1.4442 -1.4442 3.0073 3.0073 3.2067 3.2067 3.2322 3.2322 3.2432 3.2432 3.2491 3.2491 3.4012 3.4012 8.5194 8.5194 9.2526 9.2526 9.6687 9.6687 10.4605 10.4605 k = 0.1300 0.1300-0.0000 ( 3265 PWs) bands (ev): -23.6651 -23.6651 -14.0882 -14.0882 -11.9400 -11.9400 -11.8792 -11.8792 -7.3270 -7.3270 -7.0651 -7.0651 -7.0580 -7.0580 -6.7284 -6.7284 -2.5094 -2.5094 -1.9402 -1.9402 -1.5407 -1.5407 3.0427 3.0427 3.2144 3.2144 3.2391 3.2391 3.2522 3.2522 3.2579 3.2579 3.3906 3.3906 8.5990 8.5990 9.3405 9.3405 9.7017 9.7017 10.3951 10.3951 k = 0.1200 0.1200-0.0000 ( 3265 PWs) bands (ev): -23.6653 -23.6653 -14.1047 -14.1047 -11.9270 -11.9270 -11.8741 -11.8741 -7.3278 -7.3278 -7.0654 -7.0654 -7.0592 -7.0592 -6.6546 -6.6546 -2.5322 -2.5322 -1.9854 -1.9854 -1.6323 -1.6323 3.0763 3.0763 3.2216 3.2216 3.2459 3.2459 3.2595 3.2595 3.2678 3.2678 3.3809 3.3809 8.6728 8.6728 9.4238 9.4238 9.7341 9.7341 10.3336 10.3336 k = 0.1100 0.1100-0.0000 ( 3273 PWs) bands (ev): -23.6655 -23.6655 -14.1199 -14.1199 -11.9148 -11.9148 -11.8695 -11.8695 -7.3286 -7.3286 -7.0658 -7.0658 -7.0604 -7.0604 -6.5833 -6.5833 -2.5565 -2.5565 -2.0253 -2.0253 -1.7186 -1.7186 3.1076 3.1076 3.2285 3.2285 3.2524 3.2524 3.2663 3.2663 3.2775 3.2775 3.3721 3.3721 8.7408 8.7408 9.5022 9.5022 9.7659 9.7659 10.2760 10.2760 k = 0.1000 0.1000-0.0000 ( 3273 PWs) bands (ev): -23.6656 -23.6656 -14.1339 -14.1339 -11.9034 -11.9034 -11.8654 -11.8654 -7.3293 -7.3293 -7.0662 -7.0662 -7.0616 -7.0616 -6.5151 -6.5151 -2.5821 -2.5821 -2.0601 -2.0601 -1.7991 -1.7991 3.1365 3.1365 3.2349 3.2349 3.2584 3.2584 3.2730 3.2730 3.2866 3.2866 3.3643 3.3643 8.8029 8.8029 9.5751 9.5751 9.7968 9.7968 10.2228 10.2228 k = 0.0900 0.0900-0.0000 ( 3277 PWs) bands (ev): -23.6657 -23.6657 -14.1466 -14.1466 -11.8929 -11.8929 -11.8616 -11.8616 -7.3301 -7.3301 -7.0665 -7.0665 -7.0627 -7.0627 -6.4506 -6.4506 -2.6087 -2.6087 -2.0900 -2.0900 -1.8731 -1.8731 3.1626 3.1626 3.2411 3.2411 3.2638 3.2638 3.2797 3.2797 3.2951 3.2951 3.3575 3.3575 8.8591 8.8591 9.6419 9.6419 9.8265 9.8265 10.1742 10.1742 k = 0.0800 0.0800-0.0000 ( 3277 PWs) bands (ev): -23.6659 -23.6659 -14.1579 -14.1579 -11.8833 -11.8833 -11.8583 -11.8583 -7.3307 -7.3307 -7.0668 -7.0668 -7.0637 -7.0637 -6.3903 -6.3903 -2.6357 -2.6357 -2.1153 -2.1153 -1.9402 -1.9402 3.1853 3.1853 3.2470 3.2470 3.2684 3.2684 3.2866 3.2866 3.3027 3.3027 3.3517 3.3517 8.9093 8.9093 9.7020 9.7020 9.8548 9.8548 10.1307 10.1307 k = 0.0700 0.0700-0.0000 ( 3281 PWs) bands (ev): -23.6660 -23.6660 -14.1680 -14.1680 -11.8748 -11.8748 -11.8554 -11.8554 -7.3314 -7.3314 -7.0671 -7.0671 -7.0647 -7.0647 -6.3350 -6.3350 -2.6623 -2.6623 -2.1364 -2.1364 -2.0001 -2.0001 3.2044 3.2044 3.2529 3.2529 3.2722 3.2722 3.2937 3.2937 3.3095 3.3095 3.3472 3.3472 8.9536 8.9536 9.7546 9.7546 9.8817 9.8817 10.0926 10.0926 k = 0.0600 0.0600-0.0000 ( 3273 PWs) bands (ev): -23.6661 -23.6661 -14.1767 -14.1767 -11.8672 -11.8672 -11.8528 -11.8528 -7.3319 -7.3319 -7.0674 -7.0674 -7.0656 -7.0656 -6.2853 -6.2853 -2.6879 -2.6879 -2.1539 -2.1539 -2.0523 -2.0523 3.2193 3.2193 3.2589 3.2589 3.2753 3.2753 3.3009 3.3009 3.3154 3.3154 3.3438 3.3438 8.9920 8.9920 9.7986 9.7986 9.9069 9.9069 10.0604 10.0604 k = 0.0500 0.0500-0.0000 ( 3267 PWs) bands (ev): -23.6661 -23.6661 -14.1841 -14.1841 -11.8608 -11.8608 -11.8507 -11.8507 -7.3324 -7.3324 -7.0676 -7.0676 -7.0663 -7.0663 -6.2418 -6.2418 -2.7116 -2.7116 -2.1679 -2.1679 -2.0967 -2.0967 3.2300 3.2300 3.2651 3.2651 3.2777 3.2777 3.3081 3.3081 3.3202 3.3202 3.3416 3.3416 9.0244 9.0244 9.8328 9.8328 9.9306 9.9306 10.0349 10.0349 k = 0.0400 0.0400-0.0000 ( 3257 PWs) bands (ev): -23.6662 -23.6662 -14.1902 -14.1902 -11.8555 -11.8555 -11.8490 -11.8490 -7.3328 -7.3328 -7.0678 -7.0678 -7.0669 -7.0669 -6.2052 -6.2052 -2.7325 -2.7325 -2.1789 -2.1789 -2.1330 -2.1330 3.2372 3.2372 3.2709 3.2709 3.2795 3.2795 3.3147 3.3147 3.3237 3.3237 3.3408 3.3408 9.0510 9.0510 9.8566 9.8566 9.9524 9.9524 10.0167 10.0167 k = 0.0300 0.0300-0.0000 ( 3261 PWs) bands (ev): -23.6663 -23.6663 -14.1949 -14.1949 -11.8513 -11.8513 -11.8477 -11.8477 -7.3332 -7.3332 -7.0679 -7.0679 -7.0675 -7.0675 -6.1761 -6.1761 -2.7498 -2.7498 -2.1872 -2.1872 -2.1612 -2.1612 3.2417 3.2417 3.2758 3.2758 3.2808 3.2808 3.3203 3.3203 3.3259 3.3259 3.3412 3.3412 9.0717 9.0717 9.8704 9.8704 9.9713 9.9713 10.0057 10.0057 k = 0.0200 0.0200-0.0000 ( 3257 PWs) bands (ev): -23.6663 -23.6663 -14.1983 -14.1983 -11.8483 -11.8483 -11.8467 -11.8467 -7.3334 -7.3334 -7.0680 -7.0680 -7.0678 -7.0678 -6.1549 -6.1549 -2.7627 -2.7627 -2.1930 -2.1930 -2.1814 -2.1814 3.2444 3.2444 3.2795 3.2795 3.2817 3.2817 3.3244 3.3244 3.3271 3.3271 3.3423 3.3423 9.0865 9.0865 9.8767 9.8767 9.9859 9.9859 10.0004 10.0004 k = 0.0100 0.0100-0.0000 ( 3257 PWs) bands (ev): -23.6663 -23.6663 -14.2003 -14.2003 -11.8465 -11.8465 -11.8461 -11.8461 -7.3335 -7.3335 -7.0681 -7.0681 -7.0680 -7.0680 -6.1420 -6.1420 -2.7707 -2.7707 -2.1964 -2.1964 -2.1935 -2.1935 3.2458 3.2458 3.2817 3.2817 3.2823 3.2823 3.3269 3.3269 3.3276 3.3276 3.3435 3.3435 9.0954 9.0954 9.8788 9.8788 9.9952 9.9952 9.9987 9.9987 k = 0.0000 0.0000 0.0000 ( 3239 PWs) bands (ev): -23.6663 -23.6663 -14.2010 -14.2010 -11.8459 -11.8459 -11.8459 -11.8459 -7.3336 -7.3336 -7.0681 -7.0681 -7.0681 -7.0681 -6.1377 -6.1377 -2.7734 -2.7734 -2.1975 -2.1975 -2.1975 -2.1975 3.2463 3.2463 3.2824 3.2824 3.2824 3.2824 3.3277 3.3277 3.3277 3.3277 3.3439 3.3439 9.0984 9.0984 9.8791 9.8791 9.9984 9.9984 9.9984 9.9984 k = 0.0000 0.0000 0.0000 ( 3239 PWs) bands (ev): -23.6663 -23.6663 -14.2010 -14.2010 -11.8459 -11.8459 -11.8459 -11.8459 -7.3336 -7.3336 -7.0681 -7.0681 -7.0681 -7.0681 -6.1377 -6.1377 -2.7734 -2.7734 -2.1975 -2.1975 -2.1975 -2.1975 3.2463 3.2463 3.2824 3.2824 3.2824 3.2824 3.3277 3.3277 3.3277 3.3277 3.3439 3.3439 9.0984 9.0984 9.8791 9.8791 9.9984 9.9984 9.9984 9.9984 k = 0.0082 0.0082 0.0082 ( 3257 PWs) bands (ev): -23.6663 -23.6663 -14.2003 -14.2003 -11.8463 -11.8463 -11.8463 -11.8463 -7.3335 -7.3335 -7.0681 -7.0681 -7.0680 -7.0680 -6.1420 -6.1420 -2.7706 -2.7706 -2.1959 -2.1959 -2.1939 -2.1939 3.2458 3.2458 3.2817 3.2817 3.2823 3.2823 3.3268 3.3268 3.3276 3.3276 3.3435 3.3435 9.0954 9.0954 9.8788 9.8788 9.9949 9.9949 9.9990 9.9990 k = 0.0164 0.0164 0.0164 ( 3257 PWs) bands (ev): -23.6663 -23.6663 -14.1983 -14.1983 -11.8476 -11.8476 -11.8475 -11.8475 -7.3334 -7.3334 -7.0680 -7.0680 -7.0678 -7.0678 -6.1550 -6.1550 -2.7625 -2.7625 -2.1910 -2.1910 -2.1832 -2.1832 3.2443 3.2443 3.2794 3.2794 3.2817 3.2817 3.3243 3.3243 3.3270 3.3270 3.3425 3.3425 9.0864 9.0864 9.8769 9.8769 9.9845 9.9845 10.0016 10.0016 k = 0.0246 0.0246 0.0246 ( 3257 PWs) bands (ev): -23.6663 -23.6663 -14.1949 -14.1949 -11.8496 -11.8496 -11.8494 -11.8494 -7.3332 -7.3332 -7.0679 -7.0679 -7.0674 -7.0674 -6.1765 -6.1765 -2.7492 -2.7492 -2.1829 -2.1829 -2.1654 -2.1654 3.2415 3.2415 3.2759 3.2759 3.2805 3.2805 3.3205 3.3205 3.3252 3.3252 3.3419 3.3419 9.0717 9.0717 9.8715 9.8715 9.9672 9.9672 10.0082 10.0082 k = 0.0328 0.0328 0.0328 ( 3251 PWs) bands (ev): -23.6662 -23.6662 -14.1901 -14.1901 -11.8525 -11.8525 -11.8520 -11.8520 -7.3328 -7.3328 -7.0678 -7.0678 -7.0669 -7.0669 -6.2060 -6.2060 -2.7310 -2.7310 -2.1716 -2.1716 -2.1406 -2.1406 3.2369 3.2369 3.2714 3.2714 3.2779 3.2779 3.3162 3.3162 3.3214 3.3214 3.3427 3.3427 9.0511 9.0511 9.8604 9.8604 9.9432 9.9432 10.0209 10.0209 k = 0.0410 0.0410 0.0410 ( 3260 PWs) bands (ev): -23.6661 -23.6661 -14.1840 -14.1840 -11.8562 -11.8562 -11.8555 -11.8555 -7.3324 -7.3324 -7.0677 -7.0677 -7.0662 -7.0662 -6.2433 -6.2433 -2.7082 -2.7082 -2.1571 -2.1571 -2.1086 -2.1086 3.2299 3.2299 3.2658 3.2658 3.2729 3.2729 3.3123 3.3123 3.3163 3.3163 3.3450 3.3450 9.0250 9.0250 9.8426 9.8426 9.9125 9.9125 10.0409 10.0409 k = 0.0492 0.0492 0.0492 ( 3272 PWs) bands (ev): -23.6661 -23.6661 -14.1765 -14.1765 -11.8607 -11.8607 -11.8596 -11.8596 -7.3319 -7.3319 -7.0675 -7.0675 -7.0654 -7.0654 -6.2878 -6.2878 -2.6814 -2.6814 -2.1393 -2.1393 -2.0697 -2.0697 3.2204 3.2204 3.2587 3.2587 3.2645 3.2645 3.3098 3.3098 3.3109 3.3109 3.3486 3.3486 8.9934 8.9934 9.8180 9.8180 9.8754 9.8754 10.0680 10.0680 k = 0.0574 0.0574 0.0574 ( 3278 PWs) bands (ev): -23.6660 -23.6660 -14.1676 -14.1676 -11.8659 -11.8659 -11.8645 -11.8645 -7.3314 -7.3314 -7.0674 -7.0674 -7.0645 -7.0645 -6.3391 -6.3391 -2.6508 -2.6508 -2.1184 -2.1184 -2.0241 -2.0241 3.2082 3.2082 3.2493 3.2493 3.2527 3.2527 3.3064 3.3064 3.3091 3.3091 3.3531 3.3531 8.9565 8.9565 9.7873 9.7873 9.8321 9.8321 10.1016 10.1016 k = 0.0656 0.0656 0.0656 ( 3272 PWs) bands (ev): -23.6659 -23.6659 -14.1574 -14.1574 -11.8719 -11.8719 -11.8700 -11.8700 -7.3307 -7.3307 -7.0672 -7.0672 -7.0634 -7.0634 -6.3964 -6.3964 -2.6169 -2.6169 -2.0943 -2.0943 -1.9718 -1.9718 3.1938 3.1938 3.2369 3.2369 3.2378 3.2378 3.3037 3.3037 3.3098 3.3098 3.3586 3.3586 8.9144 8.9144 9.7511 9.7511 9.7827 9.7827 10.1412 10.1412 k = 0.0738 0.0738 0.0738 ( 3278 PWs) bands (ev): -23.6657 -23.6657 -14.1459 -14.1459 -11.8786 -11.8786 -11.8763 -11.8763 -7.3301 -7.3301 -7.0670 -7.0670 -7.0623 -7.0623 -6.4593 -6.4593 -2.5799 -2.5799 -2.0671 -2.0671 -1.9132 -1.9132 3.1773 3.1773 3.2202 3.2202 3.2214 3.2214 3.3028 3.3028 3.3115 3.3115 3.3648 3.3648 8.8674 8.8674 9.7100 9.7100 9.7275 9.7275 10.1862 10.1862 k = 0.0820 0.0820 0.0820 ( 3272 PWs) bands (ev): -23.6656 -23.6656 -14.1329 -14.1329 -11.8860 -11.8860 -11.8831 -11.8831 -7.3294 -7.3294 -7.0668 -7.0668 -7.0611 -7.0611 -6.5272 -6.5272 -2.5400 -2.5400 -2.0368 -2.0368 -1.8486 -1.8486 3.1589 3.1589 3.2003 3.2003 3.2031 3.2031 3.3034 3.3034 3.3141 3.3141 3.3718 3.3718 8.8154 8.8154 9.6643 9.6643 9.6668 9.6668 10.2361 10.2361 k = 0.0902 0.0902 0.0902 ( 3269 PWs) bands (ev): -23.6654 -23.6654 -14.1187 -14.1187 -11.8940 -11.8940 -11.8906 -11.8906 -7.3287 -7.3287 -7.0666 -7.0666 -7.0598 -7.0598 -6.5995 -6.5995 -2.4976 -2.4976 -2.0033 -2.0033 -1.7785 -1.7785 3.1390 3.1390 3.1784 3.1784 3.1825 3.1825 3.3052 3.3052 3.3172 3.3172 3.3796 3.3796 8.7587 8.7587 9.6007 9.6007 9.6146 9.6146 10.2907 10.2907 k = 0.0984 0.0984 0.0984 ( 3284 PWs) bands (ev): -23.6653 -23.6653 -14.1030 -14.1030 -11.9028 -11.9028 -11.8987 -11.8987 -7.3280 -7.3280 -7.0664 -7.0664 -7.0585 -7.0585 -6.6759 -6.6759 -2.4525 -2.4525 -1.9669 -1.9669 -1.7032 -1.7032 3.1178 3.1178 3.1547 3.1547 3.1597 3.1597 3.3079 3.3079 3.3209 3.3209 3.3880 3.3880 8.6973 8.6973 9.5295 9.5295 9.5610 9.5610 10.3495 10.3495 k = 0.1066 0.1066 0.1066 ( 3269 PWs) bands (ev): -23.6651 -23.6651 -14.0860 -14.0860 -11.9121 -11.9121 -11.9074 -11.9074 -7.3273 -7.3273 -7.0663 -7.0663 -7.0571 -7.0571 -6.7557 -6.7557 -2.4050 -2.4050 -1.9273 -1.9273 -1.6231 -1.6231 3.0954 3.0954 3.1294 3.1294 3.1352 3.1352 3.3115 3.3115 3.3251 3.3251 3.3971 3.3971 8.6315 8.6315 9.4535 9.4535 9.5039 9.5039 10.4123 10.4123 k = 0.1148 0.1148 0.1148 ( 3269 PWs) bands (ev): -23.6649 -23.6649 -14.0677 -14.0677 -11.9219 -11.9219 -11.9166 -11.9166 -7.3266 -7.3266 -7.0662 -7.0662 -7.0558 -7.0558 -6.8385 -6.8385 -2.3551 -2.3551 -1.8848 -1.8848 -1.5388 -1.5388 3.0720 3.0720 3.1026 3.1026 3.1092 3.1092 3.3156 3.3156 3.3297 3.3297 3.4068 3.4068 8.5612 8.5612 9.3728 9.3728 9.4434 9.4434 10.4788 10.4788 k = 0.1230 0.1230 0.1230 ( 3269 PWs) bands (ev): -23.6647 -23.6647 -14.0480 -14.0480 -11.9324 -11.9324 -11.9263 -11.9263 -7.3260 -7.3260 -7.0662 -7.0662 -7.0546 -7.0546 -6.9240 -6.9240 -2.3027 -2.3027 -1.8394 -1.8394 -1.4505 -1.4505 3.0477 3.0477 3.0745 3.0745 3.0818 3.0818 3.3203 3.3203 3.3348 3.3348 3.4172 3.4172 8.4867 8.4867 9.2877 9.2877 9.3799 9.3799 10.5487 10.5487 k = 0.1311 0.1311 0.1311 ( 3263 PWs) bands (ev): -23.6645 -23.6645 -14.0270 -14.0270 -11.9433 -11.9433 -11.9365 -11.9365 -7.3254 -7.3254 -7.0662 -7.0662 -7.0541 -7.0541 -7.0110 -7.0110 -2.2479 -2.2479 -1.7910 -1.7910 -1.3587 -1.3587 3.0228 3.0228 3.0452 3.0452 3.0534 3.0534 3.3256 3.3256 3.3403 3.3403 3.4282 3.4282 8.4081 8.4081 9.1985 9.1985 9.3135 9.3135 10.6217 10.6217 k = 0.1393 0.1393 0.1393 ( 3272 PWs) bands (ev): -23.6643 -23.6643 -14.0047 -14.0047 -11.9546 -11.9546 -11.9470 -11.9470 -7.3251 -7.3251 -7.1032 -7.1032 -7.0662 -7.0662 -7.0506 -7.0506 -2.1906 -2.1906 -1.7398 -1.7398 -1.2637 -1.2637 2.9972 2.9972 3.0149 3.0149 3.0241 3.0241 3.3313 3.3313 3.3462 3.3462 3.4398 3.4398 8.3254 8.3254 9.1052 9.1052 9.2444 9.2444 10.6976 10.6976 k = 0.1475 0.1475 0.1475 ( 3269 PWs) bands (ev): -23.6641 -23.6641 -13.9810 -13.9810 -11.9664 -11.9664 -11.9580 -11.9580 -7.3250 -7.3250 -7.1939 -7.1939 -7.0664 -7.0664 -7.0501 -7.0501 -2.1310 -2.1310 -1.6858 -1.6858 -1.1659 -1.1659 2.9709 2.9709 2.9836 2.9836 2.9944 2.9944 3.3374 3.3374 3.3525 3.3525 3.4519 3.4519 8.2390 8.2390 9.0083 9.0083 9.1726 9.1726 10.7760 10.7760 k = 0.1557 0.1557 0.1557 ( 3263 PWs) bands (ev): -23.6638 -23.6638 -13.9560 -13.9560 -11.9786 -11.9786 -11.9694 -11.9694 -7.3266 -7.3266 -7.2848 -7.2848 -7.0666 -7.0666 -7.0491 -7.0491 -2.0689 -2.0689 -1.6290 -1.6290 -1.0656 -1.0656 2.9437 2.9437 2.9515 2.9515 2.9648 2.9648 3.3440 3.3440 3.3592 3.3592 3.4645 3.4645 8.1488 8.1488 8.9078 8.9078 9.0985 9.0985 10.8568 10.8568 k = 0.1639 0.1639 0.1639 ( 3278 PWs) bands (ev): -23.6636 -23.6636 -13.9297 -13.9297 -11.9911 -11.9911 -11.9810 -11.9810 -7.3839 -7.3839 -7.3216 -7.3216 -7.0669 -7.0669 -7.0482 -7.0482 -2.0044 -2.0044 -1.5694 -1.5694 -0.9631 -0.9631 2.9152 2.9152 2.9188 2.9188 2.9360 2.9360 3.3509 3.3509 3.3662 3.3662 3.4776 3.4776 8.0551 8.0551 8.8039 8.8039 9.0219 9.0219 10.9396 10.9396 k = 0.1721 0.1721 0.1721 ( 3278 PWs) bands (ev): -23.6634 -23.6634 -13.9021 -13.9021 -12.0039 -12.0039 -11.9930 -11.9930 -7.4781 -7.4781 -7.3226 -7.3226 -7.0673 -7.0673 -7.0474 -7.0474 -1.9374 -1.9374 -1.5073 -1.5073 -0.8587 -0.8587 2.8849 2.8849 2.8856 2.8856 2.9087 2.9087 3.3583 3.3583 3.3737 3.3737 3.4912 3.4912 7.9580 7.9580 8.6970 8.6970 8.9432 8.9432 11.0243 11.0243 k = 0.1803 0.1803 0.1803 ( 3260 PWs) bands (ev): -23.6631 -23.6631 -13.8731 -13.8731 -12.0169 -12.0169 -12.0052 -12.0052 -7.5739 -7.5739 -7.3228 -7.3228 -7.0678 -7.0678 -7.0467 -7.0467 -1.8681 -1.8681 -1.4425 -1.4425 -0.7526 -0.7526 2.8519 2.8519 2.8531 2.8531 2.8830 2.8830 3.3660 3.3660 3.3815 3.3815 3.5052 3.5052 7.8577 7.8577 8.5872 8.5872 8.8624 8.8624 11.1104 11.1104 k = 0.1885 0.1885 0.1885 ( 3260 PWs) bands (ev): -23.6628 -23.6628 -13.8429 -13.8429 -12.0302 -12.0302 -12.0176 -12.0176 -7.6706 -7.6706 -7.3230 -7.3230 -7.0684 -7.0684 -7.0463 -7.0463 -1.7964 -1.7964 -1.3751 -1.3751 -0.6450 -0.6450 2.8180 2.8180 2.8204 2.8204 2.8585 2.8585 3.3741 3.3741 3.3898 3.3898 3.5197 3.5197 7.7544 7.7544 8.4746 8.4746 8.7795 8.7795 11.1977 11.1977 k = 0.1967 0.1967 0.1967 ( 3266 PWs) bands (ev): -23.6626 -23.6626 -13.8114 -13.8114 -12.0436 -12.0436 -12.0302 -12.0302 -7.7677 -7.7677 -7.3234 -7.3234 -7.0691 -7.0691 -7.0460 -7.0460 -1.7223 -1.7223 -1.3053 -1.3053 -0.5361 -0.5361 2.7839 2.7839 2.7871 2.7871 2.8352 2.8352 3.3825 3.3825 3.3983 3.3983 3.5344 3.5344 7.6482 7.6482 8.3594 8.3594 8.6948 8.6948 11.2860 11.2860 k = 0.2049 0.2049 0.2049 ( 3257 PWs) bands (ev): -23.6623 -23.6623 -13.7787 -13.7787 -12.0572 -12.0572 -12.0429 -12.0429 -7.8652 -7.8652 -7.3238 -7.3238 -7.0699 -7.0699 -7.0459 -7.0459 -1.6460 -1.6460 -1.2330 -1.2330 -0.4263 -0.4263 2.7497 2.7497 2.7534 2.7534 2.8131 2.8131 3.3912 3.3912 3.4073 3.4073 3.5495 3.5495 7.5394 7.5394 8.2419 8.2419 8.6082 8.6082 11.3750 11.3750 k = 0.2131 0.2131 0.2131 ( 3251 PWs) bands (ev): -23.6621 -23.6621 -13.7447 -13.7447 -12.0709 -12.0709 -12.0557 -12.0557 -7.9629 -7.9629 -7.3244 -7.3244 -7.0708 -7.0708 -7.0460 -7.0460 -1.5673 -1.5673 -1.1584 -1.1584 -0.3155 -0.3155 2.7155 2.7155 2.7197 2.7197 2.7922 2.7922 3.4002 3.4002 3.4165 3.4165 3.5649 3.5649 7.4281 7.4281 8.1221 8.1221 8.5198 8.5198 11.4644 11.4644 k = 0.2213 0.2213 0.2213 ( 3263 PWs) bands (ev): -23.6618 -23.6618 -13.7095 -13.7095 -12.0846 -12.0846 -12.0685 -12.0685 -8.0607 -8.0607 -7.3251 -7.3251 -7.0718 -7.0718 -7.0463 -7.0463 -1.4864 -1.4864 -1.0815 -1.0815 -0.2042 -0.2042 2.6814 2.6814 2.6859 2.6859 2.7726 2.7726 3.4095 3.4095 3.4261 3.4261 3.5805 3.5805 7.3144 7.3144 8.0004 8.0004 8.4298 8.4298 11.5540 11.5540 k = 0.2295 0.2295 0.2295 ( 3263 PWs) bands (ev): -23.6616 -23.6616 -13.6731 -13.6731 -12.0983 -12.0983 -12.0814 -12.0814 -8.1584 -8.1584 -7.3259 -7.3259 -7.0730 -7.0730 -7.0469 -7.0469 -1.4032 -1.4032 -1.0023 -1.0023 -0.0924 -0.0924 2.6476 2.6476 2.6523 2.6523 2.7544 2.7544 3.4190 3.4190 3.4360 3.4360 3.5963 3.5963 7.1986 7.1986 7.8768 7.8768 8.3383 8.3383 11.6435 11.6435 k = 0.2377 0.2377 0.2377 ( 3275 PWs) bands (ev): -23.6613 -23.6613 -13.6355 -13.6355 -12.1120 -12.1120 -12.0943 -12.0943 -8.2559 -8.2559 -7.3270 -7.3270 -7.0742 -7.0742 -7.0478 -7.0478 -1.3179 -1.3179 -0.9210 -0.9210 0.0196 0.0196 2.6141 2.6141 2.6190 2.6190 2.7377 2.7377 3.4288 3.4288 3.4462 3.4462 3.6123 3.6123 7.0809 7.0809 7.7515 7.7515 8.2453 8.2453 11.7326 11.7326 k = 0.2459 0.2459 0.2459 ( 3275 PWs) bands (ev): -23.6610 -23.6610 -13.5968 -13.5968 -12.1257 -12.1257 -12.1071 -12.1071 -8.3532 -8.3532 -7.3281 -7.3281 -7.0755 -7.0755 -7.0488 -7.0488 -1.2305 -1.2305 -0.8376 -0.8376 0.1317 0.1317 2.5810 2.5810 2.5860 2.5860 2.7226 2.7226 3.4387 3.4387 3.4567 3.4567 3.6285 3.6285 6.9614 6.9614 7.6247 7.6247 8.1509 8.1509 11.8211 11.8211 k = 0.2541 0.2541 0.2541 ( 3275 PWs) bands (ev): -23.6608 -23.6608 -13.5569 -13.5569 -12.1393 -12.1393 -12.1198 -12.1198 -8.4500 -8.4500 -7.3294 -7.3294 -7.0770 -7.0770 -7.0501 -7.0501 -1.1411 -1.1411 -0.7523 -0.7523 0.2435 0.2435 2.5483 2.5483 2.5535 2.5535 2.7093 2.7093 3.4487 3.4487 3.4675 3.4675 3.6447 3.6447 6.8403 6.8403 7.4966 7.4966 8.0553 8.0553 11.9087 11.9087 k = 0.2623 0.2623 0.2623 ( 3269 PWs) bands (ev): -23.6605 -23.6605 -13.5159 -13.5159 -12.1527 -12.1527 -12.1325 -12.1325 -8.5464 -8.5464 -7.3309 -7.3309 -7.0785 -7.0785 -7.0517 -7.0517 -1.0497 -1.0497 -0.6650 -0.6650 0.3549 0.3549 2.5162 2.5162 2.5214 2.5214 2.6979 2.6979 3.4589 3.4589 3.4785 3.4785 3.6609 3.6609 6.7178 6.7178 7.3672 7.3672 7.9586 7.9586 11.9952 11.9952 k = 0.2705 0.2705 0.2705 ( 3263 PWs) bands (ev): -23.6603 -23.6603 -13.4739 -13.4739 -12.1660 -12.1660 -12.1450 -12.1450 -8.6423 -8.6423 -7.3324 -7.3324 -7.0801 -7.0801 -7.0534 -7.0534 -0.9563 -0.9563 -0.5759 -0.5759 0.4657 0.4657 2.4847 2.4847 2.4900 2.4900 2.6886 2.6886 3.4692 3.4692 3.4898 3.4898 3.6772 3.6772 6.5941 6.5941 7.2368 7.2368 7.8608 7.8608 12.0804 12.0804 k = 0.2787 0.2787 0.2787 ( 3269 PWs) bands (ev): -23.6600 -23.6600 -13.4309 -13.4309 -12.1791 -12.1791 -12.1573 -12.1573 -8.7375 -8.7375 -7.3341 -7.3341 -7.0817 -7.0817 -7.0555 -7.0555 -0.8610 -0.8610 -0.4851 -0.4851 0.5755 0.5755 2.4538 2.4538 2.4592 2.4592 2.6815 2.6815 3.4795 3.4795 3.5013 3.5013 3.6934 3.6934 6.4693 6.4693 7.1055 7.1055 7.7620 7.7620 12.1639 12.1639 k = 0.2869 0.2869 0.2869 ( 3269 PWs) bands (ev): -23.6598 -23.6598 -13.3869 -13.3869 -12.1920 -12.1920 -12.1694 -12.1694 -8.8320 -8.8320 -7.3359 -7.3359 -7.0835 -7.0835 -7.0577 -7.0577 -0.7640 -0.7640 -0.3927 -0.3927 0.6839 0.6839 2.4237 2.4237 2.4291 2.4291 2.6769 2.6769 3.4898 3.4898 3.5130 3.5130 3.7096 3.7096 6.3438 6.3438 6.9735 6.9735 7.6625 7.6625 12.2456 12.2456 k = 0.2951 0.2951 0.2951 ( 3275 PWs) bands (ev): -23.6595 -23.6595 -13.3420 -13.3420 -12.2046 -12.2046 -12.1813 -12.1813 -8.9256 -8.9256 -7.3379 -7.3379 -7.0853 -7.0853 -7.0601 -7.0601 -0.6652 -0.6652 -0.2987 -0.2987 0.7908 0.7908 2.3944 2.3944 2.3998 2.3998 2.6748 2.6748 3.5001 3.5001 3.5248 3.5248 3.7256 3.7256 6.2175 6.2175 6.8408 6.8408 7.5622 7.5622 12.3252 12.3252 k = 0.3033 0.3033 0.3033 ( 3275 PWs) bands (ev): -23.6593 -23.6593 -13.2962 -13.2962 -12.2170 -12.2170 -12.1929 -12.1929 -9.0184 -9.0184 -7.3399 -7.3399 -7.0871 -7.0871 -7.0627 -7.0627 -0.5647 -0.5647 -0.2034 -0.2034 0.8957 0.8957 2.3659 2.3659 2.3714 2.3714 2.6755 2.6755 3.5103 3.5103 3.5368 3.5368 3.7414 3.7414 6.0909 6.0909 6.7078 6.7078 7.4614 7.4614 12.4025 12.4025 k = 0.3115 0.3115 0.3115 ( 3272 PWs) bands (ev): -23.6591 -23.6591 -13.2496 -13.2496 -12.2290 -12.2290 -12.2042 -12.2042 -9.1101 -9.1101 -7.3420 -7.3420 -7.0890 -7.0890 -7.0655 -7.0655 -0.4627 -0.4627 -0.1067 -0.1067 0.9981 0.9981 2.3384 2.3384 2.3438 2.3438 2.6793 2.6793 3.5203 3.5203 3.5489 3.5489 3.7570 3.7570 5.9641 5.9641 6.5745 6.5745 7.3600 7.3600 12.4773 12.4773 k = 0.3197 0.3197 0.3197 ( 3278 PWs) bands (ev): -23.6589 -23.6589 -13.2023 -13.2023 -12.2407 -12.2407 -12.2153 -12.2153 -9.2008 -9.2008 -7.3443 -7.3443 -7.0909 -7.0909 -7.0684 -7.0684 -0.3592 -0.3592 -0.0090 -0.0090 1.0975 1.0975 2.3117 2.3117 2.3171 2.3171 2.6864 2.6864 3.5301 3.5301 3.5612 3.5612 3.7724 3.7724 5.8373 5.8373 6.4411 6.4411 7.2583 7.2583 12.5493 12.5493 k = 0.3279 0.3279 0.3279 ( 3277 PWs) bands (ev): -23.6587 -23.6587 -13.1544 -13.1544 -12.2520 -12.2520 -12.2260 -12.2260 -9.2902 -9.2902 -7.3465 -7.3465 -7.0929 -7.0929 -7.0715 -7.0715 -0.2543 -0.2543 0.0898 0.0898 1.1935 1.1935 2.2860 2.2860 2.2914 2.2914 2.6971 2.6971 3.5397 3.5397 3.5735 3.5735 3.7874 3.7874 5.7108 5.7108 6.3077 6.3077 7.1564 7.1564 12.6184 12.6184 k = 0.3361 0.3361 0.3361 ( 3271 PWs) bands (ev): -23.6584 -23.6584 -13.1059 -13.1059 -12.2630 -12.2630 -12.2363 -12.2363 -9.3784 -9.3784 -7.3488 -7.3488 -7.0948 -7.0948 -7.0746 -7.0746 -0.1480 -0.1480 0.1894 0.1894 1.2855 1.2855 2.2614 2.2614 2.2668 2.2668 2.7116 2.7116 3.5490 3.5490 3.5860 3.5860 3.8021 3.8021 5.5850 5.5850 6.1746 6.1746 7.0544 7.0544 12.6844 12.6844 k = 0.3443 0.3443 0.3443 ( 3283 PWs) bands (ev): -23.6583 -23.6583 -13.0569 -13.0569 -12.2735 -12.2735 -12.2463 -12.2463 -9.4651 -9.4651 -7.3512 -7.3512 -7.0968 -7.0968 -7.0779 -7.0779 -0.0406 -0.0406 0.2896 0.2896 1.3728 1.3728 2.2378 2.2378 2.2431 2.2431 2.7301 2.7301 3.5580 3.5580 3.5985 3.5985 3.8164 3.8164 5.4600 5.4600 6.0420 6.0420 6.9523 6.9523 12.7470 12.7470 k = 0.3525 0.3525 0.3525 ( 3283 PWs) bands (ev): -23.6581 -23.6581 -13.0077 -13.0077 -12.2837 -12.2837 -12.2559 -12.2559 -9.5502 -9.5502 -7.3536 -7.3536 -7.0987 -7.0987 -7.0811 -7.0811 0.0679 0.0679 0.3903 0.3903 1.4549 1.4549 2.2152 2.2152 2.2206 2.2206 2.7528 2.7528 3.5667 3.5667 3.6112 3.6112 3.8302 3.8302 5.3364 5.3364 5.9099 5.9099 6.8505 6.8505 12.8061 12.8061 k = 0.3607 0.3607 0.3607 ( 3280 PWs) bands (ev): -23.6579 -23.6579 -12.9583 -12.9583 -12.2933 -12.2933 -12.2651 -12.2651 -9.6336 -9.6336 -7.3559 -7.3559 -7.1006 -7.1006 -7.0844 -7.0844 0.1773 0.1773 0.4911 0.4911 1.5313 1.5313 2.1938 2.1938 2.1991 2.1991 2.7795 2.7795 3.5751 3.5751 3.6239 3.6239 3.8436 3.8436 5.2146 5.2146 5.7788 5.7788 6.7490 6.7490 12.8614 12.8614 k = 0.3689 0.3689 0.3689 ( 3277 PWs) bands (ev): -23.6577 -23.6577 -12.9088 -12.9088 -12.3025 -12.3025 -12.2738 -12.2738 -9.7152 -9.7152 -7.3583 -7.3583 -7.1025 -7.1025 -7.0877 -7.0877 0.2875 0.2875 0.5919 0.5919 1.6015 1.6015 2.1735 2.1735 2.1788 2.1788 2.8101 2.8101 3.5832 3.5832 3.6367 3.6367 3.8565 3.8565 5.0950 5.0950 5.6487 5.6487 6.6480 6.6480 12.9129 12.9129 k = 0.3770 0.3770 0.3770 ( 3271 PWs) bands (ev): -23.6575 -23.6575 -12.8595 -12.8595 -12.3112 -12.3112 -12.2821 -12.2821 -9.7946 -9.7946 -7.3606 -7.3606 -7.1043 -7.1043 -7.0909 -7.0909 0.3984 0.3984 0.6924 0.6924 1.6651 1.6651 2.1544 2.1544 2.1596 2.1596 2.8438 2.8438 3.5914 3.5914 3.6497 3.6497 3.8688 3.8688 4.9784 4.9784 5.5199 5.5199 6.5478 6.5478 12.9602 12.9602 k = 0.3852 0.3852 0.3852 ( 3277 PWs) bands (ev): -23.6574 -23.6574 -12.8105 -12.8105 -12.3194 -12.3194 -12.2899 -12.2899 -9.8718 -9.8718 -7.3629 -7.3629 -7.1061 -7.1061 -7.0941 -7.0941 0.5096 0.5096 0.7921 0.7921 1.7222 1.7222 2.1364 2.1364 2.1416 2.1416 2.8797 2.8797 3.5998 3.5998 3.6629 3.6629 3.8805 3.8805 4.8654 4.8654 5.3927 5.3927 6.4484 6.4484 13.0031 13.0031 k = 0.3934 0.3934 0.3934 ( 3283 PWs) bands (ev): -23.6572 -23.6572 -12.7622 -12.7622 -12.3270 -12.3270 -12.2972 -12.2972 -9.9465 -9.9465 -7.3651 -7.3651 -7.1078 -7.1078 -7.0973 -7.0973 0.6210 0.6210 0.8907 0.8907 1.7728 1.7728 2.1197 2.1197 2.1248 2.1248 2.9161 2.9161 3.6091 3.6091 3.6764 3.6764 3.8915 3.8915 4.7568 4.7568 5.2675 5.2675 6.3503 6.3503 13.0415 13.0415 k = 0.4016 0.4016 0.4016 ( 3283 PWs) bands (ev): -23.6571 -23.6571 -12.7147 -12.7147 -12.3341 -12.3341 -12.3041 -12.3041 -10.0184 -10.0184 -7.3672 -7.3672 -7.1095 -7.1095 -7.1002 -7.1002 0.7323 0.7323 0.9876 0.9876 1.8170 1.8170 2.1042 2.1042 2.1093 2.1093 2.9507 2.9507 3.6201 3.6201 3.6903 3.6903 3.9019 3.9019 4.6537 4.6537 5.1445 5.1445 6.2538 6.2538 13.0751 13.0751 k = 0.4098 0.4098 0.4098 ( 3283 PWs) bands (ev): -23.6570 -23.6570 -12.6685 -12.6685 -12.3406 -12.3406 -12.3104 -12.3104 -10.0872 -10.0872 -7.3693 -7.3693 -7.1110 -7.1110 -7.1031 -7.1031 0.8431 0.8431 1.0824 1.0824 1.8554 1.8554 2.0899 2.0899 2.0950 2.0950 2.9809 2.9809 3.6339 3.6339 3.7047 3.7047 3.9116 3.9116 4.5570 4.5570 5.0241 5.0241 6.1591 6.1591 13.1036 13.1036 k = 0.4180 0.4180 0.4180 ( 3277 PWs) bands (ev): -23.6568 -23.6568 -12.6238 -12.6238 -12.3465 -12.3465 -12.3163 -12.3163 -10.1526 -10.1526 -7.3712 -7.3712 -7.1124 -7.1124 -7.1058 -7.1058 0.9530 0.9530 1.1744 1.1744 1.8884 1.8884 2.0770 2.0770 2.0820 2.0820 3.0035 3.0035 3.6520 3.6520 3.7199 3.7199 3.9206 3.9206 4.4680 4.4680 4.9068 4.9068 6.0669 6.0669 13.1271 13.1271 k = 0.4262 0.4262 0.4262 ( 3274 PWs) bands (ev): -23.6567 -23.6567 -12.5812 -12.5812 -12.3517 -12.3517 -12.3216 -12.3216 -10.2141 -10.2141 -7.3730 -7.3730 -7.1138 -7.1138 -7.1083 -7.1083 1.0614 1.0614 1.2628 1.2628 1.9165 1.9165 2.0653 2.0653 2.0703 2.0703 3.0154 3.0154 3.6754 3.6754 3.7360 3.7360 3.9288 3.9288 4.3876 4.3876 4.7931 4.7931 5.9777 5.9777 13.1455 13.1455 k = 0.4344 0.4344 0.4344 ( 3265 PWs) bands (ev): -23.6566 -23.6566 -12.5411 -12.5411 -12.3562 -12.3562 -12.3264 -12.3264 -10.2713 -10.2713 -7.3746 -7.3746 -7.1150 -7.1150 -7.1106 -7.1106 1.1676 1.1676 1.3466 1.3466 1.9402 1.9402 2.0550 2.0550 2.0600 2.0600 3.0148 3.0148 3.7048 3.7048 3.7535 3.7535 3.9362 3.9362 4.3166 4.3166 4.6835 4.6835 5.8923 5.8923 13.1592 13.1592 k = 0.4426 0.4426 0.4426 ( 3262 PWs) bands (ev): -23.6565 -23.6565 -12.5041 -12.5041 -12.3598 -12.3598 -12.3306 -12.3306 -10.3237 -10.3237 -7.3761 -7.3761 -7.1161 -7.1161 -7.1126 -7.1126 1.2705 1.2705 1.4250 1.4250 1.9601 1.9601 2.0460 2.0460 2.0510 2.0510 3.0009 3.0009 3.7399 3.7399 3.7726 3.7726 3.9428 3.9428 4.2555 4.2555 4.5786 4.5786 5.8115 5.8115 13.1687 13.1687 k = 0.4508 0.4508 0.4508 ( 3262 PWs) bands (ev): -23.6565 -23.6565 -12.4710 -12.4710 -12.3623 -12.3623 -12.3343 -12.3343 -10.3708 -10.3708 -7.3774 -7.3774 -7.1170 -7.1170 -7.1145 -7.1145 1.3688 1.3688 1.4966 1.4966 1.9766 1.9766 2.0384 2.0384 2.0436 2.0436 2.9750 2.9750 3.7791 3.7791 3.7939 3.7939 3.9486 3.9486 4.2041 4.2041 4.4790 4.4790 5.7364 5.7364 13.1747 13.1747 k = 0.4590 0.4590 0.4590 ( 3262 PWs) bands (ev): -23.6564 -23.6564 -12.4428 -12.4428 -12.3634 -12.3634 -12.3374 -12.3374 -10.4120 -10.4120 -7.3786 -7.3786 -7.1178 -7.1178 -7.1160 -7.1160 1.4608 1.4608 1.5603 1.5603 1.9900 1.9900 2.0322 2.0322 2.0376 2.0376 2.9399 2.9399 3.8180 3.8180 3.8202 3.8202 3.9536 3.9536 4.1620 4.1620 4.3855 4.3855 5.6685 5.6685 13.1781 13.1781 k = 0.4672 0.4672 0.4672 ( 3262 PWs) bands (ev): -23.6564 -23.6564 -12.4208 -12.4208 -12.3621 -12.3621 -12.3400 -12.3400 -10.4467 -10.4467 -7.3795 -7.3795 -7.1185 -7.1185 -7.1174 -7.1174 1.5439 1.5439 1.6147 1.6147 2.0007 2.0007 2.0273 2.0273 2.0333 2.0333 2.8995 2.8995 3.8455 3.8455 3.8604 3.8604 3.9578 3.9578 4.1281 4.1281 4.2986 4.2986 5.6092 5.6092 13.1797 13.1797 k = 0.4754 0.4754 0.4754 ( 3268 PWs) bands (ev): -23.6563 -23.6563 -12.4062 -12.4062 -12.3579 -12.3579 -12.3420 -12.3420 -10.4744 -10.4744 -7.3802 -7.3802 -7.1191 -7.1191 -7.1184 -7.1184 1.6149 1.6149 1.6586 1.6586 2.0089 2.0089 2.0238 2.0238 2.0305 2.0305 2.8589 2.8589 3.8767 3.8767 3.8971 3.8971 3.9613 3.9613 4.1013 4.1013 4.2194 4.2194 5.5604 5.5604 13.1802 13.1802 k = 0.4836 0.4836 0.4836 ( 3283 PWs) bands (ev): -23.6563 -23.6563 -12.3985 -12.3985 -12.3518 -12.3518 -12.3434 -12.3434 -10.4946 -10.4946 -7.3808 -7.3808 -7.1195 -7.1195 -7.1191 -7.1191 1.6699 1.6699 1.6907 1.6907 2.0149 2.0149 2.0215 2.0215 2.0291 2.0291 2.8235 2.8235 3.9119 3.9119 3.9271 3.9271 3.9645 3.9645 4.0807 4.0807 4.1489 4.1489 5.5238 5.5238 13.1802 13.1802 k = 0.4918 0.4918 0.4918 ( 3301 PWs) bands (ev): -23.6563 -23.6563 -12.3953 -12.3953 -12.3465 -12.3465 -12.3443 -12.3443 -10.5069 -10.5069 -7.3812 -7.3812 -7.1197 -7.1197 -7.1196 -7.1196 1.7049 1.7049 1.7104 1.7104 2.0186 2.0186 2.0202 2.0202 2.0288 2.0288 2.7993 2.7993 3.9464 3.9464 3.9487 3.9487 3.9681 3.9681 4.0665 4.0665 4.0905 4.0905 5.5011 5.5011 13.1800 13.1800 k = 0.5000 0.5000 0.5000 ( 3328 PWs) bands (ev): -23.6563 -23.6563 -12.3944 -12.3944 -12.3445 -12.3445 -12.3445 -12.3445 -10.5110 -10.5110 -7.3813 -7.3813 -7.1198 -7.1198 -7.1198 -7.1198 1.7170 1.7170 1.7170 1.7170 2.0198 2.0198 2.0198 2.0198 2.0287 2.0287 2.7906 2.7906 3.9523 3.9523 3.9707 3.9707 3.9707 3.9707 4.0612 4.0612 4.0612 4.0612 5.4933 5.4933 13.1799 13.1799 k = 0.5000 0.5000 0.5000 ( 3328 PWs) bands (ev): -23.6563 -23.6563 -12.3944 -12.3944 -12.3445 -12.3445 -12.3445 -12.3445 -10.5110 -10.5110 -7.3813 -7.3813 -7.1198 -7.1198 -7.1198 -7.1198 1.7170 1.7170 1.7170 1.7170 2.0198 2.0198 2.0198 2.0198 2.0287 2.0287 2.7906 2.7906 3.9523 3.9523 3.9707 3.9707 3.9707 3.9707 4.0612 4.0612 4.0612 4.0612 5.4933 5.4933 13.1799 13.1799 k = 0.4900 0.5000 0.4900 ( 3298 PWs) bands (ev): -23.6563 -23.6563 -12.3953 -12.3953 -12.3465 -12.3465 -12.3443 -12.3443 -10.5069 -10.5069 -7.3812 -7.3812 -7.1197 -7.1197 -7.1196 -7.1196 1.7026 1.7026 1.7129 1.7129 2.0187 2.0187 2.0201 2.0201 2.0288 2.0288 2.7992 2.7992 3.9466 3.9466 3.9485 3.9485 3.9683 3.9683 4.0676 4.0676 4.0892 4.0892 5.5010 5.5010 13.1800 13.1800 k = 0.4800 0.5000 0.4800 ( 3276 PWs) bands (ev): -23.6563 -23.6563 -12.3983 -12.3983 -12.3516 -12.3516 -12.3437 -12.3437 -10.4947 -10.4947 -7.3808 -7.3808 -7.1195 -7.1195 -7.1192 -7.1192 1.6610 1.6610 1.7005 1.7005 2.0155 2.0155 2.0209 2.0209 2.0291 2.0291 2.8231 2.8231 3.9098 3.9098 3.9291 3.9291 3.9651 3.9651 4.0835 4.0835 4.1452 4.1452 5.5237 5.5237 13.1802 13.1802 k = 0.4700 0.5000 0.4700 ( 3268 PWs) bands (ev): -23.6563 -23.6563 -12.4054 -12.4054 -12.3580 -12.3580 -12.3425 -12.3425 -10.4747 -10.4747 -7.3803 -7.3803 -7.1190 -7.1190 -7.1184 -7.1184 1.5963 1.5963 1.6795 1.6795 2.0104 2.0104 2.0224 2.0224 2.0303 2.0303 2.8578 2.8578 3.8708 3.8708 3.9042 3.9042 3.9625 3.9625 4.1043 4.1043 4.2126 4.2126 5.5605 5.5605 13.1803 13.1803 k = 0.4600 0.5000 0.4600 ( 3264 PWs) bands (ev): -23.6564 -23.6564 -12.4186 -12.4186 -12.3633 -12.3633 -12.3407 -12.3407 -10.4472 -10.4472 -7.3795 -7.3795 -7.1185 -7.1185 -7.1174 -7.1174 1.5134 1.5134 1.6497 1.6497 2.0037 2.0037 2.0248 2.0248 2.0327 2.0327 2.8979 2.8979 3.8331 3.8331 3.8762 3.8762 3.9598 3.9598 4.1284 4.1284 4.2890 4.2890 5.6102 5.6102 13.1801 13.1801 k = 0.4500 0.5000 0.4500 ( 3264 PWs) bands (ev): -23.6564 -23.6564 -12.4388 -12.4388 -12.3662 -12.3662 -12.3382 -12.3382 -10.4127 -10.4127 -7.3786 -7.3786 -7.1178 -7.1178 -7.1161 -7.1161 1.4170 1.4170 1.6110 1.6110 1.9955 1.9955 2.0285 2.0285 2.0364 2.0364 2.9387 2.9387 3.7964 3.7964 3.8478 3.8478 3.9564 3.9564 4.1553 4.1553 4.3738 4.3738 5.6713 5.6713 13.1792 13.1792 k = 0.4400 0.5000 0.4400 ( 3264 PWs) bands (ev): -23.6565 -23.6565 -12.4648 -12.4648 -12.3676 -12.3676 -12.3347 -12.3347 -10.3718 -10.3718 -7.3774 -7.3774 -7.1169 -7.1169 -7.1146 -7.1146 1.3108 1.3108 1.5634 1.5634 1.9857 1.9857 2.0339 2.0339 2.0413 2.0413 2.9770 2.9770 3.7597 3.7597 3.8209 3.8209 3.9525 3.9525 4.1851 4.1851 4.4669 4.4669 5.7422 5.7422 13.1772 13.1772 k = 0.4300 0.5000 0.4300 ( 3264 PWs) bands (ev): -23.6565 -23.6565 -12.4955 -12.4955 -12.3682 -12.3682 -12.3304 -12.3304 -10.3250 -10.3250 -7.3761 -7.3761 -7.1159 -7.1159 -7.1128 -7.1128 1.1976 1.1976 1.5074 1.5074 1.9745 1.9745 2.0411 2.0411 2.0476 2.0476 3.0106 3.0106 3.7226 3.7226 3.7965 3.7965 3.9479 3.9479 4.2179 4.2179 4.5680 4.5680 5.8215 5.8215 13.1737 13.1737 k = 0.4200 0.5000 0.4200 ( 3270 PWs) bands (ev): -23.6566 -23.6566 -12.5298 -12.5298 -12.3684 -12.3684 -12.3250 -12.3250 -10.2729 -10.2729 -7.3747 -7.3747 -7.1148 -7.1148 -7.1109 -7.1109 1.0794 1.0794 1.4432 1.4432 1.9619 1.9619 2.0497 2.0497 2.0555 2.0555 3.0387 3.0387 3.6853 3.6853 3.7747 3.7747 3.9426 3.9426 4.2536 4.2536 4.6767 4.6767 5.9079 5.9079 13.1684 13.1684 k = 0.4100 0.5000 0.4100 ( 3266 PWs) bands (ev): -23.6567 -23.6567 -12.5670 -12.5670 -12.3686 -12.3686 -12.3185 -12.3185 -10.2160 -10.2160 -7.3730 -7.3730 -7.1135 -7.1135 -7.1086 -7.1086 0.9577 0.9577 1.3717 1.3717 1.9479 1.9479 2.0588 2.0588 2.0659 2.0659 3.0608 3.0608 3.6483 3.6483 3.7550 3.7550 3.9366 3.9366 4.2921 4.2921 4.7924 4.7924 6.0002 6.0002 13.1609 13.1609 k = 0.4000 0.5000 0.4000 ( 3266 PWs) bands (ev): -23.6568 -23.6568 -12.6065 -12.6065 -12.3688 -12.3688 -12.3111 -12.3111 -10.1549 -10.1549 -7.3712 -7.3712 -7.1121 -7.1121 -7.1062 -7.1062 0.8338 0.8338 1.2934 1.2934 1.9327 1.9327 2.0682 2.0682 2.0790 2.0790 3.0772 3.0772 3.6123 3.6123 3.7370 3.7370 3.9299 3.9299 4.3331 4.3331 4.9142 4.9142 6.0975 6.0975 13.1510 13.1510 k = 0.3900 0.5000 0.3900 ( 3262 PWs) bands (ev): -23.6569 -23.6569 -12.6477 -12.6477 -12.3691 -12.3691 -12.3027 -12.3027 -10.0901 -10.0901 -7.3693 -7.3693 -7.1106 -7.1106 -7.1036 -7.1036 0.7084 0.7084 1.2089 1.2089 1.9164 1.9164 2.0781 2.0781 2.0943 2.0943 3.0884 3.0884 3.5778 3.5778 3.7200 3.7200 3.9225 3.9225 4.3762 4.3762 5.0416 5.0416 6.1989 6.1989 13.1385 13.1385 k = 0.3800 0.5000 0.3800 ( 3268 PWs) bands (ev): -23.6571 -23.6571 -12.6903 -12.6903 -12.3695 -12.3695 -12.2934 -12.2934 -10.0218 -10.0218 -7.3673 -7.3673 -7.1090 -7.1090 -7.1009 -7.1009 0.5823 0.5823 1.1189 1.1189 1.8991 1.8991 2.0888 2.0888 2.1115 2.1115 3.0949 3.0949 3.5452 3.5452 3.7038 3.7038 3.9143 3.9143 4.4211 4.4211 5.1736 5.1736 6.3036 6.3036 13.1233 13.1233 k = 0.3700 0.5000 0.3700 ( 3268 PWs) bands (ev): -23.6572 -23.6572 -12.7338 -12.7338 -12.3700 -12.3700 -12.2832 -12.2832 -9.9506 -9.9506 -7.3651 -7.3651 -7.1072 -7.1072 -7.0981 -7.0981 0.4560 0.4560 1.0241 1.0241 1.8809 1.8809 2.1004 2.1004 2.1306 2.1306 3.0975 3.0975 3.5148 3.5148 3.6880 3.6880 3.9054 3.9054 4.4674 4.4674 5.3095 5.3095 6.4111 6.4111 13.1053 13.1053 k = 0.3600 0.5000 0.3600 ( 3276 PWs) bands (ev): -23.6573 -23.6573 -12.7780 -12.7780 -12.3705 -12.3705 -12.2722 -12.2722 -9.8768 -9.8768 -7.3629 -7.3629 -7.1054 -7.1054 -7.0951 -7.0951 0.3300 0.3300 0.9250 0.9250 1.8619 1.8619 2.1128 2.1128 2.1512 2.1512 3.0966 3.0966 3.4868 3.4868 3.6723 3.6723 3.8957 3.8957 4.5149 4.5149 5.4487 5.4487 6.5209 6.5209 13.0846 13.0846 k = 0.3500 0.5000 0.3500 ( 3280 PWs) bands (ev): -23.6575 -23.6575 -12.8225 -12.8225 -12.3711 -12.3711 -12.2605 -12.2605 -9.8007 -9.8007 -7.3606 -7.3606 -7.1034 -7.1034 -7.0921 -7.0921 0.2046 0.2046 0.8222 0.8222 1.8423 1.8423 2.1261 2.1261 2.1734 2.1734 3.0928 3.0928 3.4614 3.4614 3.6565 3.6565 3.8853 3.8853 4.5632 4.5632 5.5904 5.5904 6.6324 6.6324 13.0612 13.0612 k = 0.3400 0.5000 0.3400 ( 3280 PWs) bands (ev): -23.6576 -23.6576 -12.8671 -12.8671 -12.3718 -12.3718 -12.2481 -12.2481 -9.7224 -9.7224 -7.3582 -7.3582 -7.1014 -7.1014 -7.0891 -7.0891 0.0801 0.0801 0.7163 0.7163 1.8222 1.8222 2.1403 2.1403 2.1970 2.1970 3.0867 3.0867 3.4384 3.4384 3.6406 3.6406 3.8741 3.8741 4.6121 4.6121 5.7341 5.7341 6.7453 6.7453 13.0351 13.0351 k = 0.3300 0.5000 0.3300 ( 3284 PWs) bands (ev): -23.6578 -23.6578 -12.9116 -12.9116 -12.3724 -12.3724 -12.2351 -12.2351 -9.6425 -9.6425 -7.3558 -7.3558 -7.0992 -7.0992 -7.0860 -7.0860 -0.0431 -0.0431 0.6076 0.6076 1.8017 1.8017 2.1554 2.1554 2.2220 2.2220 3.0787 3.0787 3.4180 3.4180 3.6246 3.6246 3.8621 3.8621 4.6614 4.6614 5.8792 5.8792 6.8591 6.8591 13.0064 13.0064 k = 0.3200 0.5000 0.3200 ( 3288 PWs) bands (ev): -23.6580 -23.6580 -12.9558 -12.9558 -12.3731 -12.3731 -12.2215 -12.2215 -9.5609 -9.5609 -7.3533 -7.3533 -7.0970 -7.0970 -7.0830 -7.0830 -0.1649 -0.1649 0.4967 0.4967 1.7808 1.7808 2.1713 2.1713 2.2482 2.2482 3.0692 3.0692 3.3998 3.3998 3.6083 3.6083 3.8494 3.8494 4.7109 4.7109 6.0252 6.0252 6.9737 6.9737 12.9753 12.9753 k = 0.3100 0.5000 0.3100 ( 3278 PWs) bands (ev): -23.6581 -23.6581 -12.9996 -12.9996 -12.3738 -12.3738 -12.2074 -12.2074 -9.4780 -9.4780 -7.3509 -7.3509 -7.0948 -7.0948 -7.0799 -7.0799 -0.2850 -0.2850 0.3841 0.3841 1.7598 1.7598 2.1881 2.1881 2.2757 2.2757 3.0587 3.0587 3.3839 3.3839 3.5918 3.5918 3.8358 3.8358 4.7603 4.7603 6.1716 6.1716 7.0888 7.0888 12.9418 12.9418 k = 0.3000 0.5000 0.3000 ( 3294 PWs) bands (ev): -23.6583 -23.6583 -13.0428 -13.0428 -12.3745 -12.3745 -12.1927 -12.1927 -9.3940 -9.3940 -7.3484 -7.3484 -7.0925 -7.0925 -7.0770 -7.0770 -0.4033 -0.4033 0.2701 0.2701 1.7386 1.7386 2.2058 2.2058 2.3041 2.3041 3.0476 3.0476 3.3698 3.3698 3.5751 3.5751 3.8215 3.8215 4.8096 4.8096 6.3181 6.3181 7.2039 7.2039 12.9061 12.9061 k = 0.2900 0.5000 0.2900 ( 3282 PWs) bands (ev): -23.6585 -23.6585 -13.0853 -13.0853 -12.3751 -12.3751 -12.1777 -12.1777 -9.3090 -9.3090 -7.3459 -7.3459 -7.0901 -7.0901 -7.0740 -7.0740 -0.5195 -0.5195 0.1550 0.1550 1.7174 1.7174 2.2243 2.2243 2.3336 2.3336 3.0362 3.0362 3.3574 3.3574 3.5582 3.5582 3.8064 3.8064 4.8586 4.8586 6.4643 6.4643 7.3190 7.3190 12.8684 12.8684 k = 0.2800 0.5000 0.2800 ( 3286 PWs) bands (ev): -23.6587 -23.6587 -13.1270 -13.1270 -12.3757 -12.3757 -12.1622 -12.1622 -9.2233 -9.2233 -7.3435 -7.3435 -7.0877 -7.0877 -7.0712 -7.0712 -0.6336 -0.6336 0.0393 0.0393 1.6964 1.6964 2.2437 2.2437 2.3639 2.3639 3.0249 3.0249 3.3466 3.3466 3.5412 3.5412 3.7904 3.7904 4.9071 4.9071 6.6097 6.6097 7.4337 7.4337 12.8288 12.8288 k = 0.2700 0.5000 0.2700 ( 3288 PWs) bands (ev): -23.6589 -23.6589 -13.1678 -13.1678 -12.3763 -12.3763 -12.1465 -12.1465 -9.1370 -9.1370 -7.3410 -7.3410 -7.0853 -7.0853 -7.0685 -7.0685 -0.7454 -0.7454 -0.0767 -0.0767 1.6755 1.6755 2.2639 2.2639 2.3951 2.3951 3.0139 3.0139 3.3370 3.3370 3.5242 3.5242 3.7737 3.7737 4.9550 4.9550 6.7540 6.7540 7.5479 7.5479 12.7876 12.7876 k = 0.2600 0.5000 0.2600 ( 3288 PWs) bands (ev): -23.6591 -23.6591 -13.2075 -13.2075 -12.3768 -12.3768 -12.1305 -12.1305 -9.0504 -9.0504 -7.3387 -7.3387 -7.0829 -7.0829 -7.0660 -7.0660 -0.8547 -0.8547 -0.1926 -0.1926 1.6548 1.6548 2.2849 2.2849 2.4269 2.4269 3.0035 3.0035 3.3285 3.3285 3.5071 3.5071 3.7562 3.7562 5.0023 5.0023 6.8969 6.8969 7.6614 7.6614 12.7449 12.7449 k = 0.2500 0.5000 0.2500 ( 3296 PWs) bands (ev): -23.6593 -23.6593 -13.2462 -13.2462 -12.3773 -12.3773 -12.1144 -12.1144 -8.9635 -8.9635 -7.3363 -7.3363 -7.0805 -7.0805 -7.0636 -7.0636 -0.9615 -0.9615 -0.3082 -0.3082 1.6345 1.6345 2.3067 2.3067 2.4592 2.4592 2.9938 2.9938 3.3209 3.3209 3.4901 3.4901 3.7378 3.7378 5.0488 5.0488 7.0379 7.0379 7.7739 7.7739 12.7010 12.7010 k = 0.2400 0.5000 0.2400 ( 3288 PWs) bands (ev): -23.6595 -23.6595 -13.2838 -13.2838 -12.3778 -12.3778 -12.0981 -12.0981 -8.8767 -8.8767 -7.3341 -7.3341 -7.0780 -7.0780 -7.0613 -7.0613 -1.0655 -1.0655 -0.4231 -0.4231 1.6146 1.6146 2.3293 2.3293 2.4921 2.4921 2.9849 2.9849 3.3142 3.3142 3.4732 3.4732 3.7187 3.7187 5.0943 5.0943 7.1768 7.1768 7.8852 7.8852 12.6560 12.6560 k = 0.2300 0.5000 0.2300 ( 3288 PWs) bands (ev): -23.6597 -23.6597 -13.3201 -13.3201 -12.3782 -12.3782 -12.0817 -12.0817 -8.7900 -8.7900 -7.3318 -7.3318 -7.0756 -7.0756 -7.0592 -7.0592 -1.1669 -1.1669 -0.5370 -0.5370 1.5951 1.5951 2.3527 2.3527 2.5252 2.5252 2.9770 2.9770 3.3081 3.3081 3.4565 3.4565 3.6987 3.6987 5.1389 5.1389 7.3132 7.3132 7.9952 7.9952 12.6101 12.6101 k = 0.2200 0.5000 0.2200 ( 3290 PWs) bands (ev): -23.6598 -23.6598 -13.3553 -13.3553 -12.3785 -12.3785 -12.0654 -12.0654 -8.7037 -8.7037 -7.3297 -7.3297 -7.0732 -7.0732 -7.0572 -7.0572 -1.2653 -1.2653 -0.6495 -0.6495 1.5761 1.5761 2.3768 2.3768 2.5586 2.5586 2.9700 2.9700 3.3026 3.3026 3.4400 3.4400 3.6780 3.6780 5.1824 5.1824 7.4468 7.4468 8.1037 8.1037 12.5637 12.5637 k = 0.2100 0.5000 0.2100 ( 3280 PWs) bands (ev): -23.6600 -23.6600 -13.3891 -13.3891 -12.3788 -12.3788 -12.0491 -12.0491 -8.6180 -8.6180 -7.3276 -7.3276 -7.0708 -7.0708 -7.0554 -7.0554 -1.3608 -1.3608 -0.7604 -0.7604 1.5576 1.5576 2.4016 2.4016 2.5920 2.5920 2.9641 2.9641 3.2975 3.2975 3.4238 3.4238 3.6564 3.6564 5.2246 5.2246 7.5772 7.5772 8.2104 8.2104 12.5169 12.5169 k = 0.2000 0.5000 0.2000 ( 3280 PWs) bands (ev): -23.6602 -23.6602 -13.4215 -13.4215 -12.3790 -12.3790 -12.0329 -12.0329 -8.5331 -8.5331 -7.3256 -7.3256 -7.0685 -7.0685 -7.0538 -7.0538 -1.4533 -1.4533 -0.8693 -0.8693 1.5397 1.5397 2.4272 2.4272 2.6254 2.6254 2.9593 2.9593 3.2929 3.2929 3.4079 3.4079 3.6341 3.6341 5.2656 5.2656 7.7040 7.7040 8.3151 8.3151 12.4700 12.4700 k = 0.1900 0.5000 0.1900 ( 3292 PWs) bands (ev): -23.6604 -23.6604 -13.4526 -13.4526 -12.3792 -12.3792 -12.0170 -12.0170 -8.4493 -8.4493 -7.3237 -7.3237 -7.0662 -7.0662 -7.0523 -7.0523 -1.5427 -1.5427 -0.9758 -0.9758 1.5225 1.5225 2.4534 2.4534 2.6587 2.6587 2.9554 2.9554 3.2886 3.2886 3.3924 3.3924 3.6111 3.6111 5.3052 5.3052 7.8269 7.8269 8.4176 8.4176 12.4232 12.4232 k = 0.1800 0.5000 0.1800 ( 3292 PWs) bands (ev): -23.6606 -23.6606 -13.4823 -13.4823 -12.3793 -12.3793 -12.0013 -12.0013 -8.3667 -8.3667 -7.3219 -7.3219 -7.0640 -7.0640 -7.0510 -7.0510 -1.6289 -1.6289 -1.0796 -1.0796 1.5059 1.5059 2.4802 2.4802 2.6916 2.6916 2.9526 2.9526 3.2845 3.2845 3.3774 3.3774 3.5873 3.5873 5.3434 5.3434 7.9457 7.9457 8.5176 8.5176 12.3767 12.3767 k = 0.1700 0.5000 0.1700 ( 3284 PWs) bands (ev): -23.6608 -23.6608 -13.5105 -13.5105 -12.3794 -12.3794 -11.9860 -11.9860 -8.2858 -8.2858 -7.3201 -7.3201 -7.0619 -7.0619 -7.0497 -7.0497 -1.7119 -1.7119 -1.1803 -1.1803 1.4901 1.4901 2.5076 2.5076 2.7240 2.7240 2.9507 2.9507 3.2807 3.2807 3.3629 3.3629 3.5627 3.5627 5.3800 5.3800 8.0599 8.0599 8.6150 8.6150 12.3309 12.3309 k = 0.1600 0.5000 0.1600 ( 3284 PWs) bands (ev): -23.6609 -23.6609 -13.5373 -13.5373 -12.3795 -12.3795 -11.9711 -11.9711 -8.2067 -8.2067 -7.3185 -7.3185 -7.0598 -7.0598 -7.0486 -7.0486 -1.7916 -1.7916 -1.2775 -1.2775 1.4750 1.4750 2.5357 2.5357 2.7559 2.7559 2.9496 2.9496 3.2770 3.2770 3.3490 3.3490 3.5375 3.5375 5.4150 5.4150 8.1692 8.1692 8.7094 8.7094 12.2860 12.2860 k = 0.1500 0.5000 0.1500 ( 3284 PWs) bands (ev): -23.6611 -23.6611 -13.5625 -13.5625 -12.3795 -12.3795 -11.9567 -11.9567 -8.1298 -8.1298 -7.3169 -7.3169 -7.0579 -7.0579 -7.0476 -7.0476 -1.8680 -1.8680 -1.3708 -1.3708 1.4606 1.4606 2.5642 2.5642 2.7870 2.7870 2.9494 2.9494 3.2735 3.2735 3.3357 3.3357 3.5116 3.5116 5.4483 5.4483 8.2733 8.2733 8.8006 8.8006 12.2422 12.2422 k = 0.1400 0.5000 0.1400 ( 3284 PWs) bands (ev): -23.6613 -23.6613 -13.5862 -13.5862 -12.3794 -12.3794 -11.9429 -11.9429 -8.0553 -8.0553 -7.3153 -7.3153 -7.0561 -7.0561 -7.0466 -7.0466 -1.9411 -1.9411 -1.4599 -1.4599 1.4471 1.4471 2.5933 2.5933 2.8173 2.8173 2.9499 2.9499 3.2700 3.2700 3.3231 3.3231 3.4851 3.4851 5.4799 5.4799 8.3720 8.3720 8.8883 8.8883 12.1997 12.1997 k = 0.1300 0.5000 0.1300 ( 3284 PWs) bands (ev): -23.6614 -23.6614 -13.6084 -13.6084 -12.3794 -12.3794 -11.9297 -11.9297 -7.9837 -7.9837 -7.3139 -7.3139 -7.0545 -7.0545 -7.0456 -7.0456 -2.0106 -2.0106 -1.5443 -1.5443 1.4344 1.4344 2.6228 2.6228 2.8466 2.8466 2.9509 2.9509 3.2666 3.2666 3.3112 3.3112 3.4580 3.4580 5.5095 5.5095 8.4649 8.4649 8.9721 8.9721 12.1589 12.1589 k = 0.1200 0.5000 0.1200 ( 3284 PWs) bands (ev): -23.6616 -23.6616 -13.6290 -13.6290 -12.3793 -12.3793 -11.9171 -11.9171 -7.9153 -7.9153 -7.3124 -7.3124 -7.0530 -7.0530 -7.0447 -7.0447 -2.0766 -2.0766 -1.6237 -1.6237 1.4225 1.4225 2.6527 2.6527 2.8747 2.8747 2.9525 2.9525 3.2631 3.2631 3.3000 3.3000 3.4303 3.4303 5.5373 5.5373 8.5517 8.5517 9.0518 9.0518 12.1199 12.1199 k = 0.1100 0.5000 0.1100 ( 3284 PWs) bands (ev): -23.6617 -23.6617 -13.6480 -13.6480 -12.3792 -12.3792 -11.9053 -11.9053 -7.8505 -7.8505 -7.3110 -7.3110 -7.0518 -7.0518 -7.0436 -7.0436 -2.1389 -2.1389 -1.6977 -1.6977 1.4115 1.4115 2.6830 2.6830 2.9015 2.9015 2.9545 2.9545 3.2596 3.2596 3.2897 3.2897 3.4021 3.4021 5.5631 5.5631 8.6324 8.6324 9.1268 9.1268 12.0831 12.0831 k = 0.1000 0.5000 0.1000 ( 3284 PWs) bands (ev): -23.6618 -23.6618 -13.6654 -13.6654 -12.3791 -12.3791 -11.8943 -11.8943 -7.7897 -7.7897 -7.3096 -7.3096 -7.0508 -7.0508 -7.0425 -7.0425 -2.1973 -2.1973 -1.7659 -1.7659 1.4014 1.4014 2.7135 2.7135 2.9269 2.9269 2.9568 2.9568 3.2559 3.2559 3.2803 3.2803 3.3735 3.3735 5.5869 5.5869 8.7066 8.7066 9.1970 9.1970 12.0486 12.0486 k = 0.0900 0.5000 0.0900 ( 3292 PWs) bands (ev): -23.6619 -23.6619 -13.6811 -13.6811 -12.3789 -12.3789 -11.8842 -11.8842 -7.7333 -7.7333 -7.3082 -7.3082 -7.0500 -7.0500 -7.0414 -7.0414 -2.2516 -2.2516 -1.8282 -1.8282 1.3922 1.3922 2.7442 2.7442 2.9506 2.9506 2.9594 2.9594 3.2520 3.2520 3.2719 3.2719 3.3445 3.3445 5.6086 5.6086 8.7742 8.7742 9.2619 9.2619 12.0166 12.0166 k = 0.0800 0.5000 0.0800 ( 3292 PWs) bands (ev): -23.6620 -23.6620 -13.6953 -13.6953 -12.3788 -12.3788 -11.8750 -11.8750 -7.6817 -7.6817 -7.3067 -7.3067 -7.0494 -7.0494 -7.0402 -7.0402 -2.3016 -2.3016 -1.8841 -1.8841 1.3840 1.3840 2.7751 2.7751 2.9616 2.9616 2.9731 2.9731 3.2479 3.2479 3.2645 3.2645 3.3153 3.3153 5.6281 5.6281 8.8351 8.8351 9.3211 9.3211 11.9874 11.9874 k = 0.0700 0.5000 0.0700 ( 3292 PWs) bands (ev): -23.6621 -23.6621 -13.7078 -13.7078 -12.3787 -12.3787 -11.8667 -11.8667 -7.6354 -7.6354 -7.3052 -7.3052 -7.0489 -7.0489 -7.0389 -7.0389 -2.3470 -2.3470 -1.9337 -1.9337 1.3766 1.3766 2.8058 2.8058 2.9642 2.9642 2.9933 2.9933 3.2437 3.2437 3.2579 3.2579 3.2860 3.2860 5.6454 5.6454 8.8891 8.8891 9.3743 9.3743 11.9612 11.9612 k = 0.0600 0.5000 0.0600 ( 3292 PWs) bands (ev): -23.6622 -23.6622 -13.7187 -13.7187 -12.3786 -12.3786 -11.8595 -11.8595 -7.5946 -7.5946 -7.3036 -7.3036 -7.0485 -7.0485 -7.0377 -7.0377 -2.3873 -2.3873 -1.9767 -1.9767 1.3702 1.3702 2.8364 2.8364 2.9668 2.9668 3.0116 3.0116 3.2393 3.2393 3.2503 3.2503 3.2589 3.2589 5.6606 5.6606 8.9361 8.9361 9.4212 9.4212 11.9381 11.9381 k = 0.0500 0.5000 0.0500 ( 3276 PWs) bands (ev): -23.6623 -23.6623 -13.7279 -13.7279 -12.3785 -12.3785 -11.8533 -11.8533 -7.5598 -7.5598 -7.3020 -7.3020 -7.0482 -7.0482 -7.0366 -7.0366 -2.4223 -2.4223 -2.0131 -2.0131 1.3648 1.3648 2.8663 2.8663 2.9692 2.9692 3.0277 3.0277 3.2259 3.2259 3.2354 3.2354 3.2495 3.2495 5.6734 5.6734 8.9760 8.9760 9.4615 9.4615 11.9182 11.9182 k = 0.0400 0.5000 0.0400 ( 3284 PWs) bands (ev): -23.6623 -23.6623 -13.7354 -13.7354 -12.3784 -12.3784 -11.8482 -11.8482 -7.5311 -7.5311 -7.3004 -7.3004 -7.0481 -7.0481 -7.0356 -7.0356 -2.4515 -2.4515 -2.0429 -2.0429 1.3604 1.3604 2.8952 2.8952 2.9715 2.9715 3.0413 3.0413 3.1978 3.1978 3.2315 3.2315 3.2454 3.2454 5.6840 5.6840 9.0087 9.0087 9.4948 9.4948 11.9018 11.9018 k = 0.0300 0.5000 0.0300 ( 3280 PWs) bands (ev): -23.6624 -23.6624 -13.7413 -13.7413 -12.3783 -12.3783 -11.8441 -11.8441 -7.5089 -7.5089 -7.2989 -7.2989 -7.0479 -7.0479 -7.0347 -7.0347 -2.4746 -2.4746 -2.0660 -2.0660 1.3569 1.3569 2.9218 2.9218 2.9740 2.9740 3.0524 3.0524 3.1709 3.1709 3.2284 3.2284 3.2424 3.2424 5.6922 5.6922 9.0342 9.0342 9.5210 9.5210 11.8889 11.8889 k = 0.0200 0.5000 0.0200 ( 3270 PWs) bands (ev): -23.6624 -23.6624 -13.7455 -13.7455 -12.3782 -12.3782 -11.8413 -11.8413 -7.4930 -7.4930 -7.2976 -7.2976 -7.0478 -7.0478 -7.0340 -7.0340 -2.4913 -2.4913 -2.0826 -2.0826 1.3544 1.3544 2.9439 2.9439 2.9775 2.9775 3.0606 3.0606 3.1469 3.1469 3.2260 3.2260 3.2401 3.2401 5.6981 5.6981 9.0525 9.0525 9.5399 9.5399 11.8797 11.8797 k = 0.0100 0.5000 0.0100 ( 3250 PWs) bands (ev): -23.6624 -23.6624 -13.7480 -13.7480 -12.3782 -12.3782 -11.8395 -11.8395 -7.4835 -7.4835 -7.2967 -7.2967 -7.0477 -7.0477 -7.0336 -7.0336 -2.5014 -2.5014 -2.0925 -2.0925 1.3529 1.3529 2.9574 2.9574 2.9829 2.9829 3.0657 3.0657 3.1290 3.1290 3.2245 3.2245 3.2388 3.2388 5.7017 5.7017 9.0635 9.0635 9.5513 9.5513 11.8741 11.8741 k = 0.0000 0.5000-0.0000 ( 3250 PWs) bands (ev): -23.6624 -23.6624 -13.7488 -13.7488 -12.3782 -12.3782 -11.8389 -11.8389 -7.4803 -7.4803 -7.2964 -7.2964 -7.0477 -7.0477 -7.0334 -7.0334 -2.5048 -2.5048 -2.0958 -2.0958 1.3524 1.3524 2.9612 2.9612 2.9863 2.9863 3.0675 3.0675 3.1220 3.1220 3.2240 3.2240 3.2383 3.2383 5.7029 5.7029 9.0672 9.0672 9.5551 9.5551 11.8722 11.8722 k = 0.5000 0.5000-0.0000 ( 3276 PWs) bands (ev): -23.6591 -23.6591 -13.0948 -13.0948 -12.4005 -12.4005 -12.3673 -12.3673 -8.7225 -8.7225 -7.3278 -7.3278 -7.0760 -7.0760 -7.0477 -7.0477 -2.1620 -2.1620 1.7087 1.7087 1.7680 1.7680 1.8721 1.8721 2.1718 2.1718 2.8814 2.8814 2.8843 2.8843 3.9473 3.9473 4.2941 4.2941 4.7372 4.7372 5.3572 5.3572 8.9262 8.9262 12.9315 12.9315 k = 0.5000 0.5000 0.0139 ( 3276 PWs) bands (ev): -23.6591 -23.6591 -13.0939 -13.0939 -12.4004 -12.4004 -12.3673 -12.3673 -8.7261 -8.7261 -7.3279 -7.3279 -7.0760 -7.0760 -7.0479 -7.0479 -2.1563 -2.1563 1.7088 1.7088 1.7685 1.7685 1.8724 1.8724 2.1714 2.1714 2.8816 2.8816 2.8855 2.8855 3.9474 3.9474 4.2939 4.2939 4.7361 4.7361 5.3557 5.3557 8.9200 8.9200 12.9324 12.9324 k = 0.5000 0.5000 0.0278 ( 3268 PWs) bands (ev): -23.6591 -23.6591 -13.0910 -13.0910 -12.4003 -12.4003 -12.3672 -12.3672 -8.7368 -8.7368 -7.3282 -7.3282 -7.0763 -7.0763 -7.0482 -7.0482 -2.1392 -2.1392 1.7088 1.7088 1.7699 1.7699 1.8733 1.8733 2.1701 2.1701 2.8824 2.8824 2.8891 2.8891 3.9475 3.9475 4.2933 4.2933 4.7329 4.7329 5.3511 5.3511 8.9016 8.9016 12.9348 12.9348 k = 0.5000 0.5000 0.0417 ( 3264 PWs) bands (ev): -23.6591 -23.6591 -13.0863 -13.0863 -12.4001 -12.4001 -12.3669 -12.3669 -8.7546 -8.7546 -7.3287 -7.3287 -7.0767 -7.0767 -7.0489 -7.0489 -2.1109 -2.1109 1.7089 1.7089 1.7723 1.7723 1.8747 1.8747 2.1681 2.1681 2.8838 2.8838 2.8950 2.8950 3.9476 3.9476 4.2922 4.2922 4.7276 4.7276 5.3436 5.3436 8.8711 8.8711 12.9388 12.9388 k = 0.5000 0.5000 0.0556 ( 3264 PWs) bands (ev): -23.6590 -23.6590 -13.0797 -13.0797 -12.3998 -12.3998 -12.3667 -12.3667 -8.7793 -8.7793 -7.3294 -7.3294 -7.0772 -7.0772 -7.0499 -7.0499 -2.0715 -2.0715 1.7090 1.7090 1.7756 1.7756 1.8768 1.8768 2.1654 2.1654 2.8857 2.8857 2.9033 2.9033 3.9479 3.9479 4.2907 4.2907 4.7203 4.7203 5.3332 5.3332 8.8289 8.8289 12.9443 12.9443 k = 0.5000 0.5000 0.0694 ( 3268 PWs) bands (ev): -23.6590 -23.6590 -13.0713 -13.0713 -12.3994 -12.3994 -12.3663 -12.3663 -8.8104 -8.8104 -7.3302 -7.3302 -7.0780 -7.0780 -7.0512 -7.0512 -2.0214 -2.0214 1.7091 1.7091 1.7798 1.7798 1.8794 1.8794 2.1619 2.1619 2.8882 2.8882 2.9138 2.9138 3.9481 3.9481 4.2886 4.2886 4.7110 4.7110 5.3198 5.3198 8.7752 8.7752 12.9513 12.9513 k = 0.5000 0.5000 0.0833 ( 3260 PWs) bands (ev): -23.6589 -23.6589 -13.0610 -13.0610 -12.3989 -12.3989 -12.3658 -12.3658 -8.8477 -8.8477 -7.3313 -7.3313 -7.0789 -7.0789 -7.0526 -7.0526 -1.9609 -1.9609 1.7093 1.7093 1.7848 1.7848 1.8825 1.8825 2.1579 2.1579 2.8912 2.8912 2.9265 2.9265 3.9485 3.9485 4.2860 4.2860 4.6998 4.6998 5.3035 5.3035 8.7107 8.7107 12.9597 12.9597 k = 0.5000 0.5000 0.0972 ( 3260 PWs) bands (ev): -23.6589 -23.6589 -13.0489 -13.0489 -12.3984 -12.3984 -12.3653 -12.3653 -8.8907 -8.8907 -7.3325 -7.3325 -7.0799 -7.0799 -7.0544 -7.0544 -1.8906 -1.8906 1.7095 1.7095 1.7907 1.7907 1.8861 1.8861 2.1532 2.1532 2.8948 2.8948 2.9414 2.9414 3.9489 3.9489 4.2826 4.2826 4.6869 4.6869 5.2845 5.2845 8.6359 8.6359 12.9694 12.9694 k = 0.5000 0.5000 0.1111 ( 3276 PWs) bands (ev): -23.6588 -23.6588 -13.0350 -13.0350 -12.3978 -12.3978 -12.3647 -12.3647 -8.9391 -8.9391 -7.3340 -7.3340 -7.0811 -7.0811 -7.0563 -7.0563 -1.8108 -1.8108 1.7097 1.7097 1.7974 1.7974 1.8902 1.8902 2.1481 2.1481 2.8990 2.8990 2.9583 2.9583 3.9493 3.9493 4.2786 4.2786 4.6723 4.6723 5.2628 5.2628 8.5513 8.5513 12.9802 12.9802 k = 0.5000 0.5000 0.1250 ( 3276 PWs) bands (ev): -23.6587 -23.6587 -13.0193 -13.0193 -12.3971 -12.3971 -12.3640 -12.3640 -8.9922 -8.9922 -7.3355 -7.3355 -7.0823 -7.0823 -7.0585 -7.0585 -1.7221 -1.7221 1.7100 1.7100 1.8049 1.8049 1.8947 1.8947 2.1426 2.1426 2.9037 2.9037 2.9771 2.9771 3.9498 3.9498 4.2736 4.2736 4.6564 4.6564 5.2384 5.2384 8.4577 8.4577 12.9922 12.9922 k = 0.5000 0.5000 0.1389 ( 3284 PWs) bands (ev): -23.6586 -23.6586 -13.0019 -13.0019 -12.3964 -12.3964 -12.3633 -12.3633 -9.0497 -9.0497 -7.3372 -7.3372 -7.0838 -7.0838 -7.0609 -7.0609 -1.6250 -1.6250 1.7102 1.7102 1.8130 1.8130 1.8996 1.8996 2.1368 2.1368 2.9091 2.9091 2.9979 2.9979 3.9503 3.9503 4.2677 4.2677 4.6392 4.6392 5.2115 5.2115 8.3557 8.3557 13.0050 13.0050 k = 0.5000 0.5000 0.1528 ( 3276 PWs) bands (ev): -23.6585 -23.6585 -12.9828 -12.9828 -12.3956 -12.3956 -12.3625 -12.3625 -9.1109 -9.1109 -7.3390 -7.3390 -7.0853 -7.0853 -7.0634 -7.0634 -1.5200 -1.5200 1.7105 1.7105 1.8217 1.8217 1.9049 1.9049 2.1308 2.1308 2.9151 2.9151 3.0205 3.0205 3.9509 3.9509 4.2606 4.2606 4.6210 4.6210 5.1822 5.1822 8.2460 8.2460 13.0186 13.0186 k = 0.5000 0.5000 0.1667 ( 3276 PWs) bands (ev): -23.6584 -23.6584 -12.9621 -12.9621 -12.3947 -12.3947 -12.3617 -12.3617 -9.1755 -9.1755 -7.3410 -7.3410 -7.0869 -7.0869 -7.0661 -7.0661 -1.4078 -1.4078 1.7108 1.7108 1.8310 1.8310 1.9105 1.9105 2.1245 2.1245 2.9216 2.9216 3.0448 3.0448 3.9515 3.9515 4.2522 4.2522 4.6020 4.6020 5.1506 5.1506 8.1293 8.1293 13.0327 13.0327 k = 0.5000 0.5000 0.1806 ( 3276 PWs) bands (ev): -23.6583 -23.6583 -12.9398 -12.9398 -12.3938 -12.3938 -12.3608 -12.3608 -9.2429 -9.2429 -7.3430 -7.3430 -7.0886 -7.0886 -7.0689 -7.0689 -1.2888 -1.2888 1.7111 1.7111 1.8408 1.8408 1.9164 1.9164 2.1181 2.1181 2.9287 2.9287 3.0708 3.0708 3.9521 3.9521 4.2422 4.2422 4.5825 4.5825 5.1168 5.1168 8.0064 8.0064 13.0471 13.0471 k = 0.5000 0.5000 0.1944 ( 3272 PWs) bands (ev): -23.6582 -23.6582 -12.9160 -12.9160 -12.3929 -12.3929 -12.3599 -12.3599 -9.3126 -9.3126 -7.3452 -7.3452 -7.0903 -7.0903 -7.0719 -7.0719 -1.1636 -1.1636 1.7115 1.7115 1.8510 1.8510 1.9224 1.9224 2.1117 2.1117 2.9364 2.9364 3.0984 3.0984 3.9528 3.9528 4.2306 4.2306 4.5627 4.5627 5.0810 5.0810 7.8778 7.8778 13.0617 13.0617 k = 0.5000 0.5000 0.2083 ( 3272 PWs) bands (ev): -23.6581 -23.6581 -12.8907 -12.8907 -12.3919 -12.3919 -12.3589 -12.3589 -9.3842 -9.3842 -7.3474 -7.3474 -7.0921 -7.0921 -7.0749 -7.0749 -1.0327 -1.0327 1.7118 1.7118 1.8616 1.8616 1.9286 1.9286 2.1053 2.1053 2.9446 2.9446 3.1276 3.1276 3.9534 3.9534 4.2170 4.2170 4.5430 4.5430 5.0432 5.0432 7.7444 7.7444 13.0761 13.0761 k = 0.5000 0.5000 0.2222 ( 3272 PWs) bands (ev): -23.6580 -23.6580 -12.8641 -12.8641 -12.3909 -12.3909 -12.3580 -12.3580 -9.4571 -9.4571 -7.3496 -7.3496 -7.0940 -7.0940 -7.0780 -7.0780 -0.8966 -0.8966 1.7122 1.7122 1.8724 1.8724 1.9349 1.9349 2.0989 2.0989 2.9531 2.9531 3.1583 3.1583 3.9541 3.9541 4.2013 4.2013 4.5236 4.5236 5.0036 5.0036 7.6068 7.6068 13.0902 13.0902 k = 0.5000 0.5000 0.2361 ( 3268 PWs) bands (ev): -23.6578 -23.6578 -12.8362 -12.8362 -12.3898 -12.3898 -12.3570 -12.3570 -9.5310 -9.5310 -7.3519 -7.3519 -7.0959 -7.0959 -7.0811 -7.0811 -0.7560 -0.7560 1.7125 1.7125 1.8834 1.8834 1.9413 1.9413 2.0926 2.0926 2.9621 2.9621 3.1904 3.1904 3.9548 3.9548 4.1836 4.1836 4.5046 4.5046 4.9623 4.9623 7.4659 7.4659 13.1037 13.1037 k = 0.5000 0.5000 0.2500 ( 3252 PWs) bands (ev): -23.6577 -23.6577 -12.8072 -12.8072 -12.3888 -12.3888 -12.3560 -12.3560 -9.6053 -9.6053 -7.3542 -7.3542 -7.0978 -7.0978 -7.0842 -7.0842 -0.6112 -0.6112 1.7129 1.7129 1.8945 1.8945 1.9477 1.9477 2.0865 2.0865 2.9712 2.9712 3.2239 3.2239 3.9555 3.9555 4.1637 4.1637 4.4861 4.4861 4.9194 4.9194 7.3224 7.3224 13.1165 13.1165 k = 0.5000 0.5000 0.2639 ( 3260 PWs) bands (ev): -23.6576 -23.6576 -12.7771 -12.7771 -12.3877 -12.3877 -12.3550 -12.3550 -9.6797 -9.6797 -7.3566 -7.3566 -7.0997 -7.0997 -7.0874 -7.0874 -0.4629 -0.4629 1.7132 1.7132 1.9056 1.9056 1.9540 1.9540 2.0805 2.0805 2.9803 2.9803 3.2587 3.2587 3.9561 3.9561 4.1418 4.1418 4.4680 4.4680 4.8752 4.8752 7.1770 7.1770 13.1283 13.1283 k = 0.5000 0.5000 0.2778 ( 3276 PWs) bands (ev): -23.6575 -23.6575 -12.7462 -12.7462 -12.3866 -12.3866 -12.3540 -12.3540 -9.7537 -9.7537 -7.3589 -7.3589 -7.1016 -7.1016 -7.0905 -7.0905 -0.3116 -0.3116 1.7136 1.7136 1.9166 1.9166 1.9602 1.9602 2.0748 2.0748 2.9893 2.9893 3.2948 3.2948 3.9567 3.9567 4.1181 4.1181 4.4504 4.4504 4.8296 4.8296 7.0307 7.0307 13.1390 13.1390 k = 0.5000 0.5000 0.2917 ( 3276 PWs) bands (ev): -23.6573 -23.6573 -12.7147 -12.7147 -12.3855 -12.3855 -12.3530 -12.3530 -9.8270 -9.8270 -7.3612 -7.3612 -7.1035 -7.1035 -7.0936 -7.0936 -0.1578 -0.1578 1.7139 1.7139 1.9275 1.9275 1.9662 1.9662 2.0692 2.0692 2.9977 2.9977 3.3322 3.3322 3.9573 3.9573 4.0929 4.0929 4.4330 4.4330 4.7828 4.7828 6.8844 6.8844 13.1485 13.1485 k = 0.5000 0.5000 0.3056 ( 3276 PWs) bands (ev): -23.6572 -23.6572 -12.6826 -12.6826 -12.3844 -12.3844 -12.3521 -12.3521 -9.8990 -9.8990 -7.3635 -7.3635 -7.1053 -7.1053 -7.0965 -7.0965 -0.0021 -0.0021 1.7143 1.7143 1.9381 1.9381 1.9721 1.9721 2.0640 2.0640 3.0053 3.0053 3.3708 3.3708 3.9577 3.9577 4.0669 4.0669 4.4154 4.4154 4.7351 4.7351 6.7390 6.7390 13.1566 13.1566 k = 0.5000 0.5000 0.3194 ( 3276 PWs) bands (ev): -23.6571 -23.6571 -12.6503 -12.6503 -12.3833 -12.3833 -12.3512 -12.3512 -9.9693 -9.9693 -7.3656 -7.3656 -7.1071 -7.1071 -7.0994 -7.0994 0.1548 0.1548 1.7146 1.7146 1.9484 1.9484 1.9777 1.9777 2.0590 2.0590 3.0114 3.0114 3.4105 3.4105 3.9580 3.9580 4.0406 4.0406 4.3975 4.3975 4.6864 4.6864 6.5956 6.5956 13.1635 13.1635 k = 0.5000 0.5000 0.3333 ( 3268 PWs) bands (ev): -23.6570 -23.6570 -12.6180 -12.6180 -12.3822 -12.3822 -12.3503 -12.3503 -10.0376 -10.0376 -7.3677 -7.3677 -7.1087 -7.1087 -7.1021 -7.1021 0.3124 0.3124 1.7149 1.7149 1.9583 1.9583 1.9831 1.9831 2.0543 2.0543 3.0156 3.0156 3.4514 3.4514 3.9578 3.9578 4.0149 4.0149 4.3787 4.3787 4.6369 4.6369 6.4554 6.4554 13.1691 13.1691 k = 0.5000 0.5000 0.3472 ( 3272 PWs) bands (ev): -23.6569 -23.6569 -12.5861 -12.5861 -12.3810 -12.3810 -12.3494 -12.3494 -10.1033 -10.1033 -7.3697 -7.3697 -7.1104 -7.1104 -7.1047 -7.1047 0.4697 0.4697 1.7152 1.7152 1.9677 1.9677 1.9882 1.9882 2.0499 2.0499 3.0170 3.0170 3.4933 3.4933 3.9564 3.9564 3.9913 3.9913 4.3587 4.3587 4.5867 4.5867 6.3197 6.3197 13.1734 13.1734 k = 0.5000 0.5000 0.3611 ( 3284 PWs) bands (ev): -23.6568 -23.6568 -12.5548 -12.5548 -12.3797 -12.3797 -12.3486 -12.3486 -10.1660 -10.1660 -7.3716 -7.3716 -7.1119 -7.1119 -7.1072 -7.1072 0.6261 0.6261 1.7155 1.7155 1.9765 1.9765 1.9929 1.9929 2.0459 2.0459 3.0148 3.0148 3.5362 3.5362 3.9505 3.9505 3.9740 3.9740 4.3370 4.3370 4.5360 4.5360 6.1897 6.1897 13.1766 13.1766 k = 0.5000 0.5000 0.3750 ( 3284 PWs) bands (ev): -23.6567 -23.6567 -12.5247 -12.5247 -12.3784 -12.3784 -12.3479 -12.3479 -10.2252 -10.2252 -7.3733 -7.3733 -7.1133 -7.1133 -7.1095 -7.1095 0.7804 0.7804 1.7158 1.7158 1.9847 1.9847 1.9973 1.9973 2.0423 2.0423 3.0081 3.0081 3.5801 3.5801 3.9369 3.9369 3.9674 3.9674 4.3134 4.3134 4.4849 4.4849 6.0670 6.0670 13.1789 13.1789 k = 0.5000 0.5000 0.3889 ( 3276 PWs) bands (ev): -23.6566 -23.6566 -12.4962 -12.4962 -12.3768 -12.3768 -12.3472 -12.3472 -10.2804 -10.2804 -7.3749 -7.3749 -7.1146 -7.1146 -7.1115 -7.1115 0.9316 0.9316 1.7160 1.7160 1.9922 1.9922 2.0013 2.0013 2.0390 2.0390 2.9960 2.9960 3.6249 3.6249 3.9221 3.9221 3.9658 3.9658 4.2875 4.2875 4.4335 4.4335 5.9531 5.9531 13.1803 13.1803 k = 0.5000 0.5000 0.4028 ( 3268 PWs) bands (ev): -23.6565 -23.6565 -12.4699 -12.4699 -12.3749 -12.3749 -12.3466 -12.3466 -10.3309 -10.3309 -7.3763 -7.3763 -7.1158 -7.1158 -7.1134 -7.1134 1.0780 1.0780 1.7162 1.7162 1.9990 1.9990 2.0049 2.0049 2.0361 2.0361 2.9778 2.9778 3.6705 3.6705 3.9107 3.9107 3.9654 3.9654 4.2592 4.2592 4.3819 4.3819 5.8493 5.8493 13.1811 13.1811 k = 0.5000 0.5000 0.4167 ( 3268 PWs) bands (ev): -23.6565 -23.6565 -12.4466 -12.4466 -12.3723 -12.3723 -12.3461 -12.3461 -10.3763 -10.3763 -7.3776 -7.3776 -7.1168 -7.1168 -7.1150 -7.1150 1.2178 1.2178 1.7164 1.7164 2.0049 2.0049 2.0082 2.0082 2.0337 2.0337 2.9534 2.9534 3.7169 3.7169 3.9045 3.9045 3.9654 3.9654 4.2285 4.2285 4.3302 4.3302 5.7571 5.7571 13.1813 13.1813 k = 0.5000 0.5000 0.4306 ( 3268 PWs) bands (ev): -23.6564 -23.6564 -12.4272 -12.4272 -12.3686 -12.3686 -12.3456 -12.3456 -10.4160 -10.4160 -7.3787 -7.3787 -7.1177 -7.1177 -7.1164 -7.1164 1.3485 1.3485 1.7166 1.7166 2.0098 2.0098 2.0111 2.0111 2.0317 2.0317 2.9232 2.9232 3.7638 3.7638 3.9041 3.9041 3.9656 3.9656 4.1959 4.1959 4.2787 4.2787 5.6775 5.6775 13.1812 13.1812 k = 0.5000 0.5000 0.4444 ( 3268 PWs) bands (ev): -23.6564 -23.6564 -12.4127 -12.4127 -12.3634 -12.3634 -12.3452 -12.3452 -10.4493 -10.4493 -7.3796 -7.3796 -7.1184 -7.1184 -7.1176 -7.1176 1.4668 1.4668 1.7167 1.7167 2.0137 2.0137 2.0138 2.0138 2.0302 2.0302 2.8888 2.8888 3.8112 3.8112 3.9095 3.9095 3.9659 3.9659 4.1620 4.1620 4.2275 4.2275 5.6117 5.6117 13.1810 13.1810 k = 0.5000 0.5000 0.4583 ( 3268 PWs) bands (ev): -23.6563 -23.6563 -12.4032 -12.4032 -12.3570 -12.3570 -12.3449 -12.3449 -10.4759 -10.4759 -7.3803 -7.3803 -7.1190 -7.1190 -7.1185 -7.1185 1.5685 1.5685 1.7168 1.7168 2.0160 2.0160 2.0167 2.0167 2.0292 2.0292 2.8534 2.8534 3.8587 3.8587 3.9201 3.9201 3.9663 3.9663 4.1283 4.1283 4.1771 4.1771 5.5600 5.5600 13.1806 13.1806 k = 0.5000 0.5000 0.4722 ( 3276 PWs) bands (ev): -23.6563 -23.6563 -12.3979 -12.3979 -12.3507 -12.3507 -12.3447 -12.3447 -10.4953 -10.4953 -7.3808 -7.3808 -7.1194 -7.1194 -7.1192 -7.1192 1.6480 1.6480 1.7169 1.7169 2.0179 2.0179 2.0186 2.0186 2.0288 2.0288 2.8215 2.8215 3.9054 3.9054 3.9341 3.9341 3.9671 3.9671 4.0968 4.0968 4.1283 4.1283 5.5230 5.5230 13.1803 13.1803 k = 0.5000 0.5000 0.4861 ( 3300 PWs) bands (ev): -23.6563 -23.6563 -12.3952 -12.3952 -12.3462 -12.3462 -12.3446 -12.3446 -10.5071 -10.5071 -7.3812 -7.3812 -7.1197 -7.1197 -7.1196 -7.1196 1.6992 1.6992 1.7169 1.7169 2.0193 2.0193 2.0195 2.0195 2.0287 2.0287 2.7988 2.7988 3.9471 3.9471 3.9480 3.9480 3.9689 3.9689 4.0717 4.0717 4.0843 4.0843 5.5008 5.5008 13.1800 13.1800 k = 0.5000 0.5000 0.5000 ( 3328 PWs) bands (ev): -23.6563 -23.6563 -12.3944 -12.3944 -12.3445 -12.3445 -12.3445 -12.3445 -10.5110 -10.5110 -7.3813 -7.3813 -7.1198 -7.1198 -7.1198 -7.1198 1.7170 1.7170 1.7170 1.7170 2.0198 2.0198 2.0198 2.0198 2.0287 2.0287 2.7906 2.7906 3.9523 3.9523 3.9707 3.9707 3.9707 3.9707 4.0612 4.0612 4.0612 4.0612 5.4933 5.4933 13.1799 13.1799 Writing output data file KIO3.save init_run : 0.24s CPU 0.34s WALL ( 1 calls) electrons : 89.20s CPU 90.73s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 89.19s CPU 90.73s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.05s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 275 calls) cegterg : 82.34s CPU 83.48s WALL ( 378 calls) Called by sum_band: Called by *egterg: h_psi : 47.45s CPU 48.42s WALL ( 5780 calls) s_psi : 2.15s CPU 2.13s WALL ( 5780 calls) g_psi : 0.17s CPU 0.12s WALL ( 5127 calls) cdiaghg : 30.51s CPU 31.05s WALL ( 5402 calls) cegterg:over : 2.76s CPU 2.73s WALL ( 5127 calls) cegterg:upda : 2.26s CPU 2.18s WALL ( 5127 calls) cegterg:last : 1.25s CPU 1.20s WALL ( 928 calls) cdiaghg:chol : 1.71s CPU 1.67s WALL ( 5402 calls) cdiaghg:inve : 1.08s CPU 1.01s WALL ( 5402 calls) cdiaghg:para : 1.62s CPU 1.75s WALL ( 10804 calls) Called by h_psi: h_psi:vloc : 42.28s CPU 43.19s WALL ( 5780 calls) h_psi:vnl : 5.08s CPU 5.12s WALL ( 5780 calls) add_vuspsi : 2.48s CPU 2.54s WALL ( 5780 calls) General routines calbec : 2.60s CPU 2.56s WALL ( 5780 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 39.59s CPU 40.52s WALL ( 516584 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.14s WALL ( 550 calls) Parallel routines fft_scatter : 14.58s CPU 15.02s WALL ( 516607 calls) PWSCF : 1m39.67s CPU 1m52.79s WALL This run was terminated on: 11:20:21 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=