Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:11:34 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: ./BaSnO3.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 43 25 7 1285 577 97 Max 44 26 8 1288 604 102 Sum 1565 933 285 46297 21247 3575 bravais-lattice index = 14 lattice parameter (alat) = 7.7796 a.u. unit-cell volume = 470.8427 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.779624 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Sn 14.00 118.71000 Sn( 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= 298 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 2) = ( 0.0000000 0.0128205 -0.0000000), wk = 0.0033557 k( 3) = ( 0.0000000 0.0256410 -0.0000000), wk = 0.0033557 k( 4) = ( 0.0000000 0.0384615 -0.0000000), wk = 0.0033557 k( 5) = ( 0.0000000 0.0512821 -0.0000000), wk = 0.0033557 k( 6) = ( 0.0000000 0.0641026 -0.0000000), wk = 0.0033557 k( 7) = ( 0.0000000 0.0769231 -0.0000000), wk = 0.0033557 k( 8) = ( 0.0000000 0.0897436 -0.0000000), wk = 0.0033557 k( 9) = ( 0.0000000 0.1025641 -0.0000000), wk = 0.0033557 k( 10) = ( 0.0000000 0.1153846 -0.0000000), wk = 0.0033557 k( 11) = ( 0.0000000 0.1282051 -0.0000000), wk = 0.0033557 k( 12) = ( 0.0000000 0.1410256 -0.0000000), wk = 0.0033557 k( 13) = ( 0.0000000 0.1538461 -0.0000000), wk = 0.0033557 k( 14) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0033557 k( 15) = ( 0.0000000 0.1794872 -0.0000000), wk = 0.0033557 k( 16) = ( 0.0000000 0.1923077 -0.0000000), wk = 0.0033557 k( 17) = ( 0.0000000 0.2051282 -0.0000000), wk = 0.0033557 k( 18) = ( 0.0000000 0.2179487 -0.0000000), wk = 0.0033557 k( 19) = ( 0.0000000 0.2307692 -0.0000000), wk = 0.0033557 k( 20) = ( 0.0000000 0.2435897 -0.0000000), wk = 0.0033557 k( 21) = ( 0.0000000 0.2564103 -0.0000000), wk = 0.0033557 k( 22) = ( 0.0000000 0.2692308 -0.0000000), wk = 0.0033557 k( 23) = ( 0.0000000 0.2820513 -0.0000000), wk = 0.0033557 k( 24) = ( 0.0000000 0.2948718 -0.0000000), wk = 0.0033557 k( 25) = ( 0.0000000 0.3076923 -0.0000000), wk = 0.0033557 k( 26) = ( 0.0000000 0.3205128 -0.0000000), wk = 0.0033557 k( 27) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0033557 k( 28) = ( 0.0000000 0.3461538 -0.0000000), wk = 0.0033557 k( 29) = ( 0.0000000 0.3589744 -0.0000000), wk = 0.0033557 k( 30) = ( 0.0000000 0.3717949 -0.0000000), wk = 0.0033557 k( 31) = ( 0.0000000 0.3846154 -0.0000000), wk = 0.0033557 k( 32) = ( 0.0000000 0.3974359 -0.0000000), wk = 0.0033557 k( 33) = ( 0.0000000 0.4102564 -0.0000000), wk = 0.0033557 k( 34) = ( 0.0000000 0.4230769 -0.0000000), wk = 0.0033557 k( 35) = ( 0.0000000 0.4358974 -0.0000000), wk = 0.0033557 k( 36) = ( 0.0000000 0.4487179 -0.0000000), wk = 0.0033557 k( 37) = ( 0.0000000 0.4615385 -0.0000000), wk = 0.0033557 k( 38) = ( 0.0000000 0.4743590 -0.0000000), wk = 0.0033557 k( 39) = ( 0.0000000 0.4871795 -0.0000000), wk = 0.0033557 k( 40) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033557 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033557 k( 42) = ( 0.0128205 0.5000000 -0.0000000), wk = 0.0033557 k( 43) = ( 0.0256410 0.5000000 -0.0000000), wk = 0.0033557 k( 44) = ( 0.0384615 0.5000000 -0.0000000), wk = 0.0033557 k( 45) = ( 0.0512821 0.5000000 -0.0000000), wk = 0.0033557 k( 46) = ( 0.0641026 0.5000000 -0.0000000), wk = 0.0033557 k( 47) = ( 0.0769231 0.5000000 -0.0000000), wk = 0.0033557 k( 48) = ( 0.0897436 0.5000000 -0.0000000), wk = 0.0033557 k( 49) = ( 0.1025641 0.5000000 -0.0000000), wk = 0.0033557 k( 50) = ( 0.1153846 0.5000000 -0.0000000), wk = 0.0033557 k( 51) = ( 0.1282051 0.5000000 -0.0000000), wk = 0.0033557 k( 52) = ( 0.1410256 0.5000000 -0.0000000), wk = 0.0033557 k( 53) = ( 0.1538461 0.5000000 -0.0000000), wk = 0.0033557 k( 54) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0033557 k( 55) = ( 0.1794872 0.5000000 -0.0000000), wk = 0.0033557 k( 56) = ( 0.1923077 0.5000000 -0.0000000), wk = 0.0033557 k( 57) = ( 0.2051282 0.5000000 -0.0000000), wk = 0.0033557 k( 58) = ( 0.2179487 0.5000000 -0.0000000), wk = 0.0033557 k( 59) = ( 0.2307692 0.5000000 -0.0000000), wk = 0.0033557 k( 60) = ( 0.2435897 0.5000000 -0.0000000), wk = 0.0033557 k( 61) = ( 0.2564103 0.5000000 -0.0000000), wk = 0.0033557 k( 62) = ( 0.2692308 0.5000000 -0.0000000), wk = 0.0033557 k( 63) = ( 0.2820513 0.5000000 -0.0000000), wk = 0.0033557 k( 64) = ( 0.2948718 0.5000000 -0.0000000), wk = 0.0033557 k( 65) = ( 0.3076923 0.5000000 -0.0000000), wk = 0.0033557 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033557 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033557 k( 68) = ( 0.3461538 0.5000000 -0.0000000), wk = 0.0033557 k( 69) = ( 0.3589744 0.5000000 -0.0000000), wk = 0.0033557 k( 70) = ( 0.3717949 0.5000000 -0.0000000), wk = 0.0033557 k( 71) = ( 0.3846154 0.5000000 -0.0000000), wk = 0.0033557 k( 72) = ( 0.3974359 0.5000000 -0.0000000), wk = 0.0033557 k( 73) = ( 0.4102564 0.5000000 -0.0000000), wk = 0.0033557 k( 74) = ( 0.4230769 0.5000000 -0.0000000), wk = 0.0033557 k( 75) = ( 0.4358974 0.5000000 -0.0000000), wk = 0.0033557 k( 76) = ( 0.4487179 0.5000000 -0.0000000), wk = 0.0033557 k( 77) = ( 0.4615385 0.5000000 -0.0000000), wk = 0.0033557 k( 78) = ( 0.4743590 0.5000000 -0.0000000), wk = 0.0033557 k( 79) = ( 0.4871795 0.5000000 -0.0000000), wk = 0.0033557 k( 80) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033557 k( 81) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033557 k( 82) = ( 0.4907407 0.4907407 -0.0000000), wk = 0.0033557 k( 83) = ( 0.4814815 0.4814815 -0.0000000), wk = 0.0033557 k( 84) = ( 0.4722222 0.4722222 -0.0000000), wk = 0.0033557 k( 85) = ( 0.4629630 0.4629630 -0.0000000), wk = 0.0033557 k( 86) = ( 0.4537037 0.4537037 -0.0000000), wk = 0.0033557 k( 87) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0033557 k( 88) = ( 0.4351852 0.4351852 -0.0000000), wk = 0.0033557 k( 89) = ( 0.4259259 0.4259259 -0.0000000), wk = 0.0033557 k( 90) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0033557 k( 91) = ( 0.4074074 0.4074074 -0.0000000), wk = 0.0033557 k( 92) = ( 0.3981481 0.3981481 -0.0000000), wk = 0.0033557 k( 93) = ( 0.3888889 0.3888889 -0.0000000), wk = 0.0033557 k( 94) = ( 0.3796296 0.3796296 -0.0000000), wk = 0.0033557 k( 95) = ( 0.3703704 0.3703704 -0.0000000), wk = 0.0033557 k( 96) = ( 0.3611111 0.3611111 -0.0000000), wk = 0.0033557 k( 97) = ( 0.3518519 0.3518518 -0.0000000), wk = 0.0033557 k( 98) = ( 0.3425926 0.3425926 -0.0000000), wk = 0.0033557 k( 99) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0033557 k( 100) = ( 0.3240741 0.3240741 -0.0000000), wk = 0.0033557 k( 101) = ( 0.3148148 0.3148148 -0.0000000), wk = 0.0033557 k( 102) = ( 0.3055556 0.3055556 -0.0000000), wk = 0.0033557 k( 103) = ( 0.2962963 0.2962963 -0.0000000), wk = 0.0033557 k( 104) = ( 0.2870370 0.2870370 -0.0000000), wk = 0.0033557 k( 105) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0033557 k( 106) = ( 0.2685185 0.2685185 -0.0000000), wk = 0.0033557 k( 107) = ( 0.2592593 0.2592593 -0.0000000), wk = 0.0033557 k( 108) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0033557 k( 109) = ( 0.2407407 0.2407407 -0.0000000), wk = 0.0033557 k( 110) = ( 0.2314815 0.2314815 -0.0000000), wk = 0.0033557 k( 111) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0033557 k( 112) = ( 0.2129630 0.2129630 -0.0000000), wk = 0.0033557 k( 113) = ( 0.2037037 0.2037037 -0.0000000), wk = 0.0033557 k( 114) = ( 0.1944444 0.1944444 -0.0000000), wk = 0.0033557 k( 115) = ( 0.1851852 0.1851852 -0.0000000), wk = 0.0033557 k( 116) = ( 0.1759259 0.1759259 -0.0000000), wk = 0.0033557 k( 117) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0033557 k( 118) = ( 0.1574074 0.1574074 -0.0000000), wk = 0.0033557 k( 119) = ( 0.1481482 0.1481481 -0.0000000), wk = 0.0033557 k( 120) = ( 0.1388889 0.1388889 -0.0000000), wk = 0.0033557 k( 121) = ( 0.1296296 0.1296296 -0.0000000), wk = 0.0033557 k( 122) = ( 0.1203704 0.1203704 -0.0000000), wk = 0.0033557 k( 123) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0033557 k( 124) = ( 0.1018518 0.1018518 -0.0000000), wk = 0.0033557 k( 125) = ( 0.0925926 0.0925926 -0.0000000), wk = 0.0033557 k( 126) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0033557 k( 127) = ( 0.0740741 0.0740741 -0.0000000), wk = 0.0033557 k( 128) = ( 0.0648148 0.0648148 -0.0000000), wk = 0.0033557 k( 129) = ( 0.0555556 0.0555556 -0.0000000), wk = 0.0033557 k( 130) = ( 0.0462963 0.0462963 -0.0000000), wk = 0.0033557 k( 131) = ( 0.0370370 0.0370370 -0.0000000), wk = 0.0033557 k( 132) = ( 0.0277778 0.0277778 -0.0000000), wk = 0.0033557 k( 133) = ( 0.0185185 0.0185185 -0.0000000), wk = 0.0033557 k( 134) = ( 0.0092593 0.0092593 -0.0000000), wk = 0.0033557 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 137) = ( 0.0074627 0.0074627 0.0074627), wk = 0.0033557 k( 138) = ( 0.0149254 0.0149254 0.0149254), wk = 0.0033557 k( 139) = ( 0.0223881 0.0223881 0.0223881), wk = 0.0033557 k( 140) = ( 0.0298507 0.0298507 0.0298507), wk = 0.0033557 k( 141) = ( 0.0373134 0.0373134 0.0373134), wk = 0.0033557 k( 142) = ( 0.0447761 0.0447761 0.0447761), wk = 0.0033557 k( 143) = ( 0.0522388 0.0522388 0.0522388), wk = 0.0033557 k( 144) = ( 0.0597015 0.0597015 0.0597015), wk = 0.0033557 k( 145) = ( 0.0671642 0.0671642 0.0671642), wk = 0.0033557 k( 146) = ( 0.0746269 0.0746269 0.0746269), wk = 0.0033557 k( 147) = ( 0.0820895 0.0820895 0.0820895), wk = 0.0033557 k( 148) = ( 0.0895522 0.0895522 0.0895522), wk = 0.0033557 k( 149) = ( 0.0970149 0.0970149 0.0970149), wk = 0.0033557 k( 150) = ( 0.1044776 0.1044776 0.1044776), wk = 0.0033557 k( 151) = ( 0.1119403 0.1119403 0.1119403), wk = 0.0033557 k( 152) = ( 0.1194030 0.1194030 0.1194030), wk = 0.0033557 k( 153) = ( 0.1268657 0.1268657 0.1268657), wk = 0.0033557 k( 154) = ( 0.1343284 0.1343284 0.1343284), wk = 0.0033557 k( 155) = ( 0.1417910 0.1417910 0.1417910), wk = 0.0033557 k( 156) = ( 0.1492537 0.1492537 0.1492537), wk = 0.0033557 k( 157) = ( 0.1567164 0.1567164 0.1567164), wk = 0.0033557 k( 158) = ( 0.1641791 0.1641791 0.1641791), wk = 0.0033557 k( 159) = ( 0.1716418 0.1716418 0.1716418), wk = 0.0033557 k( 160) = ( 0.1791045 0.1791045 0.1791045), wk = 0.0033557 k( 161) = ( 0.1865672 0.1865672 0.1865672), wk = 0.0033557 k( 162) = ( 0.1940299 0.1940298 0.1940298), wk = 0.0033557 k( 163) = ( 0.2014925 0.2014925 0.2014925), wk = 0.0033557 k( 164) = ( 0.2089552 0.2089552 0.2089552), wk = 0.0033557 k( 165) = ( 0.2164179 0.2164179 0.2164179), wk = 0.0033557 k( 166) = ( 0.2238806 0.2238806 0.2238806), wk = 0.0033557 k( 167) = ( 0.2313433 0.2313433 0.2313433), wk = 0.0033557 k( 168) = ( 0.2388060 0.2388060 0.2388060), wk = 0.0033557 k( 169) = ( 0.2462687 0.2462687 0.2462687), wk = 0.0033557 k( 170) = ( 0.2537313 0.2537313 0.2537313), wk = 0.0033557 k( 171) = ( 0.2611940 0.2611940 0.2611940), wk = 0.0033557 k( 172) = ( 0.2686567 0.2686567 0.2686567), wk = 0.0033557 k( 173) = ( 0.2761194 0.2761194 0.2761194), wk = 0.0033557 k( 174) = ( 0.2835821 0.2835821 0.2835821), wk = 0.0033557 k( 175) = ( 0.2910448 0.2910448 0.2910448), wk = 0.0033557 k( 176) = ( 0.2985075 0.2985075 0.2985075), wk = 0.0033557 k( 177) = ( 0.3059701 0.3059701 0.3059701), wk = 0.0033557 k( 178) = ( 0.3134328 0.3134328 0.3134328), wk = 0.0033557 k( 179) = ( 0.3208955 0.3208955 0.3208955), wk = 0.0033557 k( 180) = ( 0.3283582 0.3283582 0.3283582), wk = 0.0033557 k( 181) = ( 0.3358209 0.3358209 0.3358209), wk = 0.0033557 k( 182) = ( 0.3432836 0.3432836 0.3432836), wk = 0.0033557 k( 183) = ( 0.3507463 0.3507463 0.3507463), wk = 0.0033557 k( 184) = ( 0.3582090 0.3582090 0.3582090), wk = 0.0033557 k( 185) = ( 0.3656716 0.3656716 0.3656716), wk = 0.0033557 k( 186) = ( 0.3731343 0.3731343 0.3731343), wk = 0.0033557 k( 187) = ( 0.3805970 0.3805970 0.3805970), wk = 0.0033557 k( 188) = ( 0.3880597 0.3880597 0.3880597), wk = 0.0033557 k( 189) = ( 0.3955224 0.3955224 0.3955224), wk = 0.0033557 k( 190) = ( 0.4029851 0.4029851 0.4029851), wk = 0.0033557 k( 191) = ( 0.4104478 0.4104478 0.4104478), wk = 0.0033557 k( 192) = ( 0.4179104 0.4179104 0.4179104), wk = 0.0033557 k( 193) = ( 0.4253731 0.4253731 0.4253731), wk = 0.0033557 k( 194) = ( 0.4328358 0.4328358 0.4328358), wk = 0.0033557 k( 195) = ( 0.4402985 0.4402985 0.4402985), wk = 0.0033557 k( 196) = ( 0.4477612 0.4477612 0.4477612), wk = 0.0033557 k( 197) = ( 0.4552239 0.4552239 0.4552239), wk = 0.0033557 k( 198) = ( 0.4626866 0.4626866 0.4626866), wk = 0.0033557 k( 199) = ( 0.4701493 0.4701492 0.4701492), wk = 0.0033557 k( 200) = ( 0.4776119 0.4776119 0.4776119), wk = 0.0033557 k( 201) = ( 0.4850746 0.4850746 0.4850746), wk = 0.0033557 k( 202) = ( 0.4925373 0.4925373 0.4925373), wk = 0.0033557 k( 203) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033557 k( 204) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033557 k( 205) = ( 0.4907407 0.5000000 0.4907407), wk = 0.0033557 k( 206) = ( 0.4814815 0.5000000 0.4814815), wk = 0.0033557 k( 207) = ( 0.4722222 0.5000000 0.4722222), wk = 0.0033557 k( 208) = ( 0.4629630 0.5000000 0.4629630), wk = 0.0033557 k( 209) = ( 0.4537037 0.5000000 0.4537037), wk = 0.0033557 k( 210) = ( 0.4444444 0.5000000 0.4444444), wk = 0.0033557 k( 211) = ( 0.4351852 0.5000000 0.4351852), wk = 0.0033557 k( 212) = ( 0.4259259 0.5000000 0.4259259), wk = 0.0033557 k( 213) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0033557 k( 214) = ( 0.4074074 0.5000000 0.4074074), wk = 0.0033557 k( 215) = ( 0.3981481 0.5000000 0.3981481), wk = 0.0033557 k( 216) = ( 0.3888889 0.5000000 0.3888889), wk = 0.0033557 k( 217) = ( 0.3796296 0.5000000 0.3796296), wk = 0.0033557 k( 218) = ( 0.3703704 0.5000000 0.3703704), wk = 0.0033557 k( 219) = ( 0.3611111 0.5000000 0.3611111), wk = 0.0033557 k( 220) = ( 0.3518519 0.5000000 0.3518518), wk = 0.0033557 k( 221) = ( 0.3425926 0.5000000 0.3425926), wk = 0.0033557 k( 222) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0033557 k( 223) = ( 0.3240741 0.5000000 0.3240741), wk = 0.0033557 k( 224) = ( 0.3148148 0.5000000 0.3148148), wk = 0.0033557 k( 225) = ( 0.3055556 0.5000000 0.3055556), wk = 0.0033557 k( 226) = ( 0.2962963 0.5000000 0.2962963), wk = 0.0033557 k( 227) = ( 0.2870370 0.5000000 0.2870370), wk = 0.0033557 k( 228) = ( 0.2777778 0.5000000 0.2777778), wk = 0.0033557 k( 229) = ( 0.2685185 0.5000000 0.2685185), wk = 0.0033557 k( 230) = ( 0.2592593 0.5000000 0.2592593), wk = 0.0033557 k( 231) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0033557 k( 232) = ( 0.2407407 0.5000000 0.2407407), wk = 0.0033557 k( 233) = ( 0.2314815 0.5000000 0.2314815), wk = 0.0033557 k( 234) = ( 0.2222222 0.5000000 0.2222222), wk = 0.0033557 k( 235) = ( 0.2129630 0.5000000 0.2129630), wk = 0.0033557 k( 236) = ( 0.2037037 0.5000000 0.2037037), wk = 0.0033557 k( 237) = ( 0.1944444 0.5000000 0.1944444), wk = 0.0033557 k( 238) = ( 0.1851852 0.5000000 0.1851852), wk = 0.0033557 k( 239) = ( 0.1759259 0.5000000 0.1759259), wk = 0.0033557 k( 240) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0033557 k( 241) = ( 0.1574074 0.5000000 0.1574074), wk = 0.0033557 k( 242) = ( 0.1481482 0.5000000 0.1481481), wk = 0.0033557 k( 243) = ( 0.1388889 0.5000000 0.1388889), wk = 0.0033557 k( 244) = ( 0.1296296 0.5000000 0.1296296), wk = 0.0033557 k( 245) = ( 0.1203704 0.5000000 0.1203704), wk = 0.0033557 k( 246) = ( 0.1111111 0.5000000 0.1111111), wk = 0.0033557 k( 247) = ( 0.1018518 0.5000000 0.1018518), wk = 0.0033557 k( 248) = ( 0.0925926 0.5000000 0.0925926), wk = 0.0033557 k( 249) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0033557 k( 250) = ( 0.0740741 0.5000000 0.0740741), wk = 0.0033557 k( 251) = ( 0.0648148 0.5000000 0.0648148), wk = 0.0033557 k( 252) = ( 0.0555556 0.5000000 0.0555556), wk = 0.0033557 k( 253) = ( 0.0462963 0.5000000 0.0462963), wk = 0.0033557 k( 254) = ( 0.0370370 0.5000000 0.0370370), wk = 0.0033557 k( 255) = ( 0.0277778 0.5000000 0.0277778), wk = 0.0033557 k( 256) = ( 0.0185185 0.5000000 0.0185185), wk = 0.0033557 k( 257) = ( 0.0092593 0.5000000 0.0092593), wk = 0.0033557 k( 258) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033557 k( 259) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033557 k( 260) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033557 k( 261) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033557 k( 262) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033557 k( 263) = ( 0.5000000 0.5000000 0.0512820), wk = 0.0033557 k( 264) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033557 k( 265) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033557 k( 266) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033557 k( 267) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033557 k( 268) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033557 k( 269) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033557 k( 270) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033557 k( 271) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033557 k( 272) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033557 k( 273) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033557 k( 274) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033557 k( 275) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033557 k( 276) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033557 k( 277) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033557 k( 278) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033557 k( 279) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033557 k( 280) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033557 k( 281) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033557 k( 282) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033557 k( 283) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033557 k( 284) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033557 k( 285) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033557 k( 286) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033557 k( 287) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033557 k( 288) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033557 k( 289) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033557 k( 290) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033557 k( 291) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033557 k( 292) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033557 k( 293) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033557 k( 294) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033557 k( 295) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033557 k( 296) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033557 k( 297) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033557 k( 298) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033557 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 2) = ( 0.0000000 0.0128205 0.0000000), wk = 0.0033557 k( 3) = ( 0.0000000 0.0256410 0.0000000), wk = 0.0033557 k( 4) = ( 0.0000000 0.0384615 0.0000000), wk = 0.0033557 k( 5) = ( 0.0000000 0.0512821 0.0000000), wk = 0.0033557 k( 6) = ( 0.0000000 0.0641026 0.0000000), wk = 0.0033557 k( 7) = ( 0.0000000 0.0769231 0.0000000), wk = 0.0033557 k( 8) = ( 0.0000000 0.0897436 0.0000000), wk = 0.0033557 k( 9) = ( 0.0000000 0.1025641 0.0000000), wk = 0.0033557 k( 10) = ( 0.0000000 0.1153846 0.0000000), wk = 0.0033557 k( 11) = ( 0.0000000 0.1282051 0.0000000), wk = 0.0033557 k( 12) = ( 0.0000000 0.1410256 0.0000000), wk = 0.0033557 k( 13) = ( 0.0000000 0.1538461 0.0000000), wk = 0.0033557 k( 14) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0033557 k( 15) = ( 0.0000000 0.1794872 0.0000000), wk = 0.0033557 k( 16) = ( 0.0000000 0.1923077 0.0000000), wk = 0.0033557 k( 17) = ( 0.0000000 0.2051282 0.0000000), wk = 0.0033557 k( 18) = ( 0.0000000 0.2179487 0.0000000), wk = 0.0033557 k( 19) = ( 0.0000000 0.2307692 0.0000000), wk = 0.0033557 k( 20) = ( 0.0000000 0.2435897 0.0000000), wk = 0.0033557 k( 21) = ( 0.0000000 0.2564103 0.0000000), wk = 0.0033557 k( 22) = ( 0.0000000 0.2692308 0.0000000), wk = 0.0033557 k( 23) = ( 0.0000000 0.2820513 0.0000000), wk = 0.0033557 k( 24) = ( 0.0000000 0.2948718 0.0000000), wk = 0.0033557 k( 25) = ( 0.0000000 0.3076923 0.0000000), wk = 0.0033557 k( 26) = ( 0.0000000 0.3205128 0.0000000), wk = 0.0033557 k( 27) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0033557 k( 28) = ( 0.0000000 0.3461538 0.0000000), wk = 0.0033557 k( 29) = ( 0.0000000 0.3589744 0.0000000), wk = 0.0033557 k( 30) = ( 0.0000000 0.3717949 0.0000000), wk = 0.0033557 k( 31) = ( 0.0000000 0.3846154 0.0000000), wk = 0.0033557 k( 32) = ( 0.0000000 0.3974359 0.0000000), wk = 0.0033557 k( 33) = ( 0.0000000 0.4102564 0.0000000), wk = 0.0033557 k( 34) = ( 0.0000000 0.4230769 0.0000000), wk = 0.0033557 k( 35) = ( 0.0000000 0.4358974 0.0000000), wk = 0.0033557 k( 36) = ( 0.0000000 0.4487179 0.0000000), wk = 0.0033557 k( 37) = ( 0.0000000 0.4615385 0.0000000), wk = 0.0033557 k( 38) = ( 0.0000000 0.4743590 0.0000000), wk = 0.0033557 k( 39) = ( 0.0000000 0.4871795 0.0000000), wk = 0.0033557 k( 40) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033557 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033557 k( 42) = ( 0.0128205 0.5000000 0.0000000), wk = 0.0033557 k( 43) = ( 0.0256410 0.5000000 0.0000000), wk = 0.0033557 k( 44) = ( 0.0384615 0.5000000 0.0000000), wk = 0.0033557 k( 45) = ( 0.0512821 0.5000000 0.0000000), wk = 0.0033557 k( 46) = ( 0.0641026 0.5000000 0.0000000), wk = 0.0033557 k( 47) = ( 0.0769231 0.5000000 0.0000000), wk = 0.0033557 k( 48) = ( 0.0897436 0.5000000 0.0000000), wk = 0.0033557 k( 49) = ( 0.1025641 0.5000000 0.0000000), wk = 0.0033557 k( 50) = ( 0.1153846 0.5000000 0.0000000), wk = 0.0033557 k( 51) = ( 0.1282051 0.5000000 0.0000000), wk = 0.0033557 k( 52) = ( 0.1410256 0.5000000 0.0000000), wk = 0.0033557 k( 53) = ( 0.1538461 0.5000000 0.0000000), wk = 0.0033557 k( 54) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0033557 k( 55) = ( 0.1794872 0.5000000 0.0000000), wk = 0.0033557 k( 56) = ( 0.1923077 0.5000000 0.0000000), wk = 0.0033557 k( 57) = ( 0.2051282 0.5000000 0.0000000), wk = 0.0033557 k( 58) = ( 0.2179487 0.5000000 0.0000000), wk = 0.0033557 k( 59) = ( 0.2307692 0.5000000 0.0000000), wk = 0.0033557 k( 60) = ( 0.2435897 0.5000000 0.0000000), wk = 0.0033557 k( 61) = ( 0.2564103 0.5000000 0.0000000), wk = 0.0033557 k( 62) = ( 0.2692308 0.5000000 0.0000000), wk = 0.0033557 k( 63) = ( 0.2820513 0.5000000 0.0000000), wk = 0.0033557 k( 64) = ( 0.2948718 0.5000000 0.0000000), wk = 0.0033557 k( 65) = ( 0.3076923 0.5000000 0.0000000), wk = 0.0033557 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033557 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033557 k( 68) = ( 0.3461538 0.5000000 0.0000000), wk = 0.0033557 k( 69) = ( 0.3589744 0.5000000 0.0000000), wk = 0.0033557 k( 70) = ( 0.3717949 0.5000000 0.0000000), wk = 0.0033557 k( 71) = ( 0.3846154 0.5000000 0.0000000), wk = 0.0033557 k( 72) = ( 0.3974359 0.5000000 0.0000000), wk = 0.0033557 k( 73) = ( 0.4102564 0.5000000 0.0000000), wk = 0.0033557 k( 74) = ( 0.4230769 0.5000000 0.0000000), wk = 0.0033557 k( 75) = ( 0.4358974 0.5000000 0.0000000), wk = 0.0033557 k( 76) = ( 0.4487179 0.5000000 0.0000000), wk = 0.0033557 k( 77) = ( 0.4615385 0.5000000 0.0000000), wk = 0.0033557 k( 78) = ( 0.4743590 0.5000000 0.0000000), wk = 0.0033557 k( 79) = ( 0.4871795 0.5000000 0.0000000), wk = 0.0033557 k( 80) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033557 k( 81) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033557 k( 82) = ( 0.4907407 0.4907407 0.0000000), wk = 0.0033557 k( 83) = ( 0.4814815 0.4814815 0.0000000), wk = 0.0033557 k( 84) = ( 0.4722222 0.4722222 0.0000000), wk = 0.0033557 k( 85) = ( 0.4629630 0.4629630 0.0000000), wk = 0.0033557 k( 86) = ( 0.4537037 0.4537037 0.0000000), wk = 0.0033557 k( 87) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0033557 k( 88) = ( 0.4351852 0.4351852 0.0000000), wk = 0.0033557 k( 89) = ( 0.4259259 0.4259259 0.0000000), wk = 0.0033557 k( 90) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0033557 k( 91) = ( 0.4074074 0.4074074 0.0000000), wk = 0.0033557 k( 92) = ( 0.3981481 0.3981481 0.0000000), wk = 0.0033557 k( 93) = ( 0.3888889 0.3888889 0.0000000), wk = 0.0033557 k( 94) = ( 0.3796296 0.3796296 0.0000000), wk = 0.0033557 k( 95) = ( 0.3703704 0.3703704 0.0000000), wk = 0.0033557 k( 96) = ( 0.3611111 0.3611111 0.0000000), wk = 0.0033557 k( 97) = ( 0.3518519 0.3518519 0.0000000), wk = 0.0033557 k( 98) = ( 0.3425926 0.3425926 0.0000000), wk = 0.0033557 k( 99) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0033557 k( 100) = ( 0.3240741 0.3240741 0.0000000), wk = 0.0033557 k( 101) = ( 0.3148148 0.3148148 0.0000000), wk = 0.0033557 k( 102) = ( 0.3055556 0.3055556 0.0000000), wk = 0.0033557 k( 103) = ( 0.2962963 0.2962963 0.0000000), wk = 0.0033557 k( 104) = ( 0.2870370 0.2870370 0.0000000), wk = 0.0033557 k( 105) = ( 0.2777778 0.2777778 0.0000000), wk = 0.0033557 k( 106) = ( 0.2685185 0.2685185 0.0000000), wk = 0.0033557 k( 107) = ( 0.2592593 0.2592593 0.0000000), wk = 0.0033557 k( 108) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0033557 k( 109) = ( 0.2407407 0.2407407 0.0000000), wk = 0.0033557 k( 110) = ( 0.2314815 0.2314815 0.0000000), wk = 0.0033557 k( 111) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0033557 k( 112) = ( 0.2129630 0.2129630 0.0000000), wk = 0.0033557 k( 113) = ( 0.2037037 0.2037037 0.0000000), wk = 0.0033557 k( 114) = ( 0.1944444 0.1944444 0.0000000), wk = 0.0033557 k( 115) = ( 0.1851852 0.1851852 0.0000000), wk = 0.0033557 k( 116) = ( 0.1759259 0.1759259 0.0000000), wk = 0.0033557 k( 117) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0033557 k( 118) = ( 0.1574074 0.1574074 0.0000000), wk = 0.0033557 k( 119) = ( 0.1481482 0.1481482 0.0000000), wk = 0.0033557 k( 120) = ( 0.1388889 0.1388889 0.0000000), wk = 0.0033557 k( 121) = ( 0.1296296 0.1296296 0.0000000), wk = 0.0033557 k( 122) = ( 0.1203704 0.1203704 0.0000000), wk = 0.0033557 k( 123) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0033557 k( 124) = ( 0.1018518 0.1018518 0.0000000), wk = 0.0033557 k( 125) = ( 0.0925926 0.0925926 0.0000000), wk = 0.0033557 k( 126) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0033557 k( 127) = ( 0.0740741 0.0740741 0.0000000), wk = 0.0033557 k( 128) = ( 0.0648148 0.0648148 0.0000000), wk = 0.0033557 k( 129) = ( 0.0555556 0.0555556 0.0000000), wk = 0.0033557 k( 130) = ( 0.0462963 0.0462963 0.0000000), wk = 0.0033557 k( 131) = ( 0.0370370 0.0370370 0.0000000), wk = 0.0033557 k( 132) = ( 0.0277778 0.0277778 0.0000000), wk = 0.0033557 k( 133) = ( 0.0185185 0.0185185 0.0000000), wk = 0.0033557 k( 134) = ( 0.0092593 0.0092593 0.0000000), wk = 0.0033557 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 137) = ( 0.0074627 0.0074627 0.0074627), wk = 0.0033557 k( 138) = ( 0.0149254 0.0149254 0.0149254), wk = 0.0033557 k( 139) = ( 0.0223881 0.0223881 0.0223881), wk = 0.0033557 k( 140) = ( 0.0298507 0.0298507 0.0298507), wk = 0.0033557 k( 141) = ( 0.0373134 0.0373134 0.0373134), wk = 0.0033557 k( 142) = ( 0.0447761 0.0447761 0.0447761), wk = 0.0033557 k( 143) = ( 0.0522388 0.0522388 0.0522388), wk = 0.0033557 k( 144) = ( 0.0597015 0.0597015 0.0597015), wk = 0.0033557 k( 145) = ( 0.0671642 0.0671642 0.0671642), wk = 0.0033557 k( 146) = ( 0.0746269 0.0746269 0.0746269), wk = 0.0033557 k( 147) = ( 0.0820895 0.0820895 0.0820895), wk = 0.0033557 k( 148) = ( 0.0895522 0.0895522 0.0895522), wk = 0.0033557 k( 149) = ( 0.0970149 0.0970149 0.0970149), wk = 0.0033557 k( 150) = ( 0.1044776 0.1044776 0.1044776), wk = 0.0033557 k( 151) = ( 0.1119403 0.1119403 0.1119403), wk = 0.0033557 k( 152) = ( 0.1194030 0.1194030 0.1194030), wk = 0.0033557 k( 153) = ( 0.1268657 0.1268657 0.1268657), wk = 0.0033557 k( 154) = ( 0.1343284 0.1343284 0.1343284), wk = 0.0033557 k( 155) = ( 0.1417910 0.1417910 0.1417910), wk = 0.0033557 k( 156) = ( 0.1492537 0.1492537 0.1492537), wk = 0.0033557 k( 157) = ( 0.1567164 0.1567164 0.1567164), wk = 0.0033557 k( 158) = ( 0.1641791 0.1641791 0.1641791), wk = 0.0033557 k( 159) = ( 0.1716418 0.1716418 0.1716418), wk = 0.0033557 k( 160) = ( 0.1791045 0.1791045 0.1791045), wk = 0.0033557 k( 161) = ( 0.1865672 0.1865672 0.1865672), wk = 0.0033557 k( 162) = ( 0.1940299 0.1940299 0.1940299), wk = 0.0033557 k( 163) = ( 0.2014925 0.2014925 0.2014925), wk = 0.0033557 k( 164) = ( 0.2089552 0.2089552 0.2089552), wk = 0.0033557 k( 165) = ( 0.2164179 0.2164179 0.2164179), wk = 0.0033557 k( 166) = ( 0.2238806 0.2238806 0.2238806), wk = 0.0033557 k( 167) = ( 0.2313433 0.2313433 0.2313433), wk = 0.0033557 k( 168) = ( 0.2388060 0.2388060 0.2388060), wk = 0.0033557 k( 169) = ( 0.2462687 0.2462687 0.2462687), wk = 0.0033557 k( 170) = ( 0.2537313 0.2537313 0.2537313), wk = 0.0033557 k( 171) = ( 0.2611940 0.2611940 0.2611940), wk = 0.0033557 k( 172) = ( 0.2686567 0.2686567 0.2686567), wk = 0.0033557 k( 173) = ( 0.2761194 0.2761194 0.2761194), wk = 0.0033557 k( 174) = ( 0.2835821 0.2835821 0.2835821), wk = 0.0033557 k( 175) = ( 0.2910448 0.2910448 0.2910448), wk = 0.0033557 k( 176) = ( 0.2985075 0.2985075 0.2985075), wk = 0.0033557 k( 177) = ( 0.3059701 0.3059701 0.3059701), wk = 0.0033557 k( 178) = ( 0.3134328 0.3134328 0.3134328), wk = 0.0033557 k( 179) = ( 0.3208955 0.3208955 0.3208955), wk = 0.0033557 k( 180) = ( 0.3283582 0.3283582 0.3283582), wk = 0.0033557 k( 181) = ( 0.3358209 0.3358209 0.3358209), wk = 0.0033557 k( 182) = ( 0.3432836 0.3432836 0.3432836), wk = 0.0033557 k( 183) = ( 0.3507463 0.3507463 0.3507463), wk = 0.0033557 k( 184) = ( 0.3582090 0.3582090 0.3582090), wk = 0.0033557 k( 185) = ( 0.3656716 0.3656716 0.3656716), wk = 0.0033557 k( 186) = ( 0.3731343 0.3731343 0.3731343), wk = 0.0033557 k( 187) = ( 0.3805970 0.3805970 0.3805970), wk = 0.0033557 k( 188) = ( 0.3880597 0.3880597 0.3880597), wk = 0.0033557 k( 189) = ( 0.3955224 0.3955224 0.3955224), wk = 0.0033557 k( 190) = ( 0.4029851 0.4029851 0.4029851), wk = 0.0033557 k( 191) = ( 0.4104478 0.4104478 0.4104478), wk = 0.0033557 k( 192) = ( 0.4179104 0.4179104 0.4179104), wk = 0.0033557 k( 193) = ( 0.4253731 0.4253731 0.4253731), wk = 0.0033557 k( 194) = ( 0.4328358 0.4328358 0.4328358), wk = 0.0033557 k( 195) = ( 0.4402985 0.4402985 0.4402985), wk = 0.0033557 k( 196) = ( 0.4477612 0.4477612 0.4477612), wk = 0.0033557 k( 197) = ( 0.4552239 0.4552239 0.4552239), wk = 0.0033557 k( 198) = ( 0.4626866 0.4626866 0.4626866), wk = 0.0033557 k( 199) = ( 0.4701493 0.4701493 0.4701493), wk = 0.0033557 k( 200) = ( 0.4776119 0.4776119 0.4776119), wk = 0.0033557 k( 201) = ( 0.4850746 0.4850746 0.4850746), wk = 0.0033557 k( 202) = ( 0.4925373 0.4925373 0.4925373), wk = 0.0033557 k( 203) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033557 k( 204) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033557 k( 205) = ( 0.4907407 0.5000000 0.4907407), wk = 0.0033557 k( 206) = ( 0.4814815 0.5000000 0.4814815), wk = 0.0033557 k( 207) = ( 0.4722222 0.5000000 0.4722222), wk = 0.0033557 k( 208) = ( 0.4629630 0.5000000 0.4629630), wk = 0.0033557 k( 209) = ( 0.4537037 0.5000000 0.4537037), wk = 0.0033557 k( 210) = ( 0.4444444 0.5000000 0.4444444), wk = 0.0033557 k( 211) = ( 0.4351852 0.5000000 0.4351852), wk = 0.0033557 k( 212) = ( 0.4259259 0.5000000 0.4259259), wk = 0.0033557 k( 213) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0033557 k( 214) = ( 0.4074074 0.5000000 0.4074074), wk = 0.0033557 k( 215) = ( 0.3981481 0.5000000 0.3981481), wk = 0.0033557 k( 216) = ( 0.3888889 0.5000000 0.3888889), wk = 0.0033557 k( 217) = ( 0.3796296 0.5000000 0.3796296), wk = 0.0033557 k( 218) = ( 0.3703704 0.5000000 0.3703704), wk = 0.0033557 k( 219) = ( 0.3611111 0.5000000 0.3611111), wk = 0.0033557 k( 220) = ( 0.3518519 0.5000000 0.3518519), wk = 0.0033557 k( 221) = ( 0.3425926 0.5000000 0.3425926), wk = 0.0033557 k( 222) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0033557 k( 223) = ( 0.3240741 0.5000000 0.3240741), wk = 0.0033557 k( 224) = ( 0.3148148 0.5000000 0.3148148), wk = 0.0033557 k( 225) = ( 0.3055556 0.5000000 0.3055556), wk = 0.0033557 k( 226) = ( 0.2962963 0.5000000 0.2962963), wk = 0.0033557 k( 227) = ( 0.2870370 0.5000000 0.2870370), wk = 0.0033557 k( 228) = ( 0.2777778 0.5000000 0.2777778), wk = 0.0033557 k( 229) = ( 0.2685185 0.5000000 0.2685185), wk = 0.0033557 k( 230) = ( 0.2592593 0.5000000 0.2592593), wk = 0.0033557 k( 231) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0033557 k( 232) = ( 0.2407407 0.5000000 0.2407407), wk = 0.0033557 k( 233) = ( 0.2314815 0.5000000 0.2314815), wk = 0.0033557 k( 234) = ( 0.2222222 0.5000000 0.2222222), wk = 0.0033557 k( 235) = ( 0.2129630 0.5000000 0.2129630), wk = 0.0033557 k( 236) = ( 0.2037037 0.5000000 0.2037037), wk = 0.0033557 k( 237) = ( 0.1944444 0.5000000 0.1944444), wk = 0.0033557 k( 238) = ( 0.1851852 0.5000000 0.1851852), wk = 0.0033557 k( 239) = ( 0.1759259 0.5000000 0.1759259), wk = 0.0033557 k( 240) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0033557 k( 241) = ( 0.1574074 0.5000000 0.1574074), wk = 0.0033557 k( 242) = ( 0.1481482 0.5000000 0.1481482), wk = 0.0033557 k( 243) = ( 0.1388889 0.5000000 0.1388889), wk = 0.0033557 k( 244) = ( 0.1296296 0.5000000 0.1296296), wk = 0.0033557 k( 245) = ( 0.1203704 0.5000000 0.1203704), wk = 0.0033557 k( 246) = ( 0.1111111 0.5000000 0.1111111), wk = 0.0033557 k( 247) = ( 0.1018518 0.5000000 0.1018518), wk = 0.0033557 k( 248) = ( 0.0925926 0.5000000 0.0925926), wk = 0.0033557 k( 249) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0033557 k( 250) = ( 0.0740741 0.5000000 0.0740741), wk = 0.0033557 k( 251) = ( 0.0648148 0.5000000 0.0648148), wk = 0.0033557 k( 252) = ( 0.0555556 0.5000000 0.0555556), wk = 0.0033557 k( 253) = ( 0.0462963 0.5000000 0.0462963), wk = 0.0033557 k( 254) = ( 0.0370370 0.5000000 0.0370370), wk = 0.0033557 k( 255) = ( 0.0277778 0.5000000 0.0277778), wk = 0.0033557 k( 256) = ( 0.0185185 0.5000000 0.0185185), wk = 0.0033557 k( 257) = ( 0.0092593 0.5000000 0.0092593), wk = 0.0033557 k( 258) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033557 k( 259) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033557 k( 260) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033557 k( 261) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033557 k( 262) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033557 k( 263) = ( 0.5000000 0.5000000 0.0512821), wk = 0.0033557 k( 264) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033557 k( 265) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033557 k( 266) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033557 k( 267) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033557 k( 268) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033557 k( 269) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033557 k( 270) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033557 k( 271) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033557 k( 272) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033557 k( 273) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033557 k( 274) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033557 k( 275) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033557 k( 276) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033557 k( 277) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033557 k( 278) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033557 k( 279) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033557 k( 280) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033557 k( 281) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033557 k( 282) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033557 k( 283) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033557 k( 284) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033557 k( 285) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033557 k( 286) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033557 k( 287) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033557 k( 288) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033557 k( 289) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033557 k( 290) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033557 k( 291) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033557 k( 292) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033557 k( 293) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033557 k( 294) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033557 k( 295) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033557 k( 296) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033557 k( 297) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033557 k( 298) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033557 Dense grid: 46297 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 21247 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 166, 50) NL pseudopotentials 0.14 Mb ( 83, 111) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1288) G-vector shells 0.00 Mb ( 298) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 166, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.17 Mb ( 111, 2, 50) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./BaSnO3.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.7 secs Computing kpt #: 2 total cpu time spent up to now is 3.1 secs Computing kpt #: 3 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 4.1 secs Computing kpt #: 4 total cpu time spent up to now is 4.5 secs Computing kpt #: 5 total cpu time spent up to now is 4.9 secs Computing kpt #: 6 total cpu time spent up to now is 5.3 secs Computing kpt #: 7 total cpu time spent up to now is 5.7 secs Computing kpt #: 8 total cpu time spent up to now is 6.1 secs Computing kpt #: 9 total cpu time spent up to now is 6.5 secs Computing kpt #: 10 total cpu time spent up to now is 6.8 secs Computing kpt #: 11 total cpu time spent up to now is 7.2 secs Computing kpt #: 12 total cpu time spent up to now is 7.6 secs Computing kpt #: 13 total cpu time spent up to now is 8.0 secs Computing kpt #: 14 total cpu time spent up to now is 8.4 secs Computing kpt #: 15 total cpu time spent up to now is 8.8 secs Computing kpt #: 16 total cpu time spent up to now is 9.1 secs Computing kpt #: 17 total cpu time spent up to now is 9.5 secs Computing kpt #: 18 total cpu time spent up to now is 9.8 secs Computing kpt #: 19 total cpu time spent up to now is 10.1 secs Computing kpt #: 20 total cpu time spent up to now is 10.5 secs Computing kpt #: 21 total cpu time spent up to now is 10.8 secs Computing kpt #: 22 total cpu time spent up to now is 11.2 secs Computing kpt #: 23 total cpu time spent up to now is 11.5 secs Computing kpt #: 24 total cpu time spent up to now is 11.9 secs Computing kpt #: 25 total cpu time spent up to now is 12.2 secs Computing kpt #: 26 total cpu time spent up to now is 12.5 secs Computing kpt #: 27 total cpu time spent up to now is 12.9 secs Computing kpt #: 28 total cpu time spent up to now is 13.2 secs Computing kpt #: 29 total cpu time spent up to now is 13.6 secs Computing kpt #: 30 total cpu time spent up to now is 13.9 secs Computing kpt #: 31 total cpu time spent up to now is 14.2 secs Computing kpt #: 32 total cpu time spent up to now is 14.6 secs Computing kpt #: 33 total cpu time spent up to now is 14.9 secs Computing kpt #: 34 total cpu time spent up to now is 15.3 secs Computing kpt #: 35 total cpu time spent up to now is 15.6 secs Computing kpt #: 36 total cpu time spent up to now is 15.9 secs Computing kpt #: 37 total cpu time spent up to now is 16.3 secs Computing kpt #: 38 total cpu time spent up to now is 16.6 secs Computing kpt #: 39 total cpu time spent up to now is 16.9 secs Computing kpt #: 40 total cpu time spent up to now is 17.3 secs Computing kpt #: 41 total cpu time spent up to now is 17.6 secs Computing kpt #: 42 total cpu time spent up to now is 18.0 secs Computing kpt #: 43 total cpu time spent up to now is 18.3 secs Computing kpt #: 44 total cpu time spent up to now is 18.6 secs Computing kpt #: 45 total cpu time spent up to now is 19.0 secs Computing kpt #: 46 total cpu time spent up to now is 19.3 secs Computing kpt #: 47 total cpu time spent up to now is 19.7 secs Computing kpt #: 48 total cpu time spent up to now is 20.0 secs Computing kpt #: 49 total cpu time spent up to now is 20.4 secs Computing kpt #: 50 total cpu time spent up to now is 20.7 secs Computing kpt #: 51 total cpu time spent up to now is 21.0 secs Computing kpt #: 52 total cpu time spent up to now is 21.4 secs Computing kpt #: 53 total cpu time spent up to now is 21.7 secs Computing kpt #: 54 total cpu time spent up to now is 22.1 secs Computing kpt #: 55 total cpu time spent up to now is 22.4 secs Computing kpt #: 56 total cpu time spent up to now is 22.8 secs Computing kpt #: 57 total cpu time spent up to now is 23.1 secs Computing kpt #: 58 total cpu time spent up to now is 23.5 secs Computing kpt #: 59 total cpu time spent up to now is 23.8 secs Computing kpt #: 60 total cpu time spent up to now is 24.1 secs Computing kpt #: 61 total cpu time spent up to now is 24.5 secs Computing kpt #: 62 total cpu time spent up to now is 24.8 secs Computing kpt #: 63 total cpu time spent up to now is 25.1 secs Computing kpt #: 64 total cpu time spent up to now is 25.5 secs Computing kpt #: 65 total cpu time spent up to now is 25.8 secs Computing kpt #: 66 total cpu time spent up to now is 26.1 secs Computing kpt #: 67 total cpu time spent up to now is 26.5 secs Computing kpt #: 68 total cpu time spent up to now is 26.8 secs Computing kpt #: 69 total cpu time spent up to now is 27.2 secs Computing kpt #: 70 total cpu time spent up to now is 27.5 secs Computing kpt #: 71 total cpu time spent up to now is 27.8 secs Computing kpt #: 72 total cpu time spent up to now is 28.1 secs Computing kpt #: 73 total cpu time spent up to now is 28.5 secs Computing kpt #: 74 total cpu time spent up to now is 28.8 secs Computing kpt #: 75 total cpu time spent up to now is 29.2 secs Computing kpt #: 76 total cpu time spent up to now is 29.5 secs Computing kpt #: 77 total cpu time spent up to now is 29.9 secs Computing kpt #: 78 total cpu time spent up to now is 30.2 secs Computing kpt #: 79 total cpu time spent up to now is 30.5 secs Computing kpt #: 80 total cpu time spent up to now is 30.9 secs Computing kpt #: 81 total cpu time spent up to now is 31.2 secs Computing kpt #: 82 total cpu time spent up to now is 31.6 secs Computing kpt #: 83 total cpu time spent up to now is 31.9 secs Computing kpt #: 84 total cpu time spent up to now is 32.3 secs Computing kpt #: 85 total cpu time spent up to now is 32.6 secs Computing kpt #: 86 total cpu time spent up to now is 32.9 secs Computing kpt #: 87 total cpu time spent up to now is 33.3 secs Computing kpt #: 88 total cpu time spent up to now is 33.6 secs Computing kpt #: 89 total cpu time spent up to now is 33.9 secs Computing kpt #: 90 total cpu time spent up to now is 34.3 secs Computing kpt #: 91 total cpu time spent up to now is 34.8 secs Computing kpt #: 92 total cpu time spent up to now is 35.4 secs Computing kpt #: 93 total cpu time spent up to now is 35.8 secs Computing kpt #: 94 total cpu time spent up to now is 36.2 secs Computing kpt #: 95 total cpu time spent up to now is 36.5 secs Computing kpt #: 96 total cpu time spent up to now is 36.9 secs Computing kpt #: 97 total cpu time spent up to now is 37.2 secs Computing kpt #: 98 total cpu time spent up to now is 37.5 secs Computing kpt #: 99 total cpu time spent up to now is 37.9 secs Computing kpt #: 100 total cpu time spent up to now is 38.2 secs Computing kpt #: 101 total cpu time spent up to now is 38.5 secs Computing kpt #: 102 total cpu time spent up to now is 38.9 secs Computing kpt #: 103 total cpu time spent up to now is 39.2 secs Computing kpt #: 104 total cpu time spent up to now is 39.5 secs Computing kpt #: 105 total cpu time spent up to now is 39.9 secs Computing kpt #: 106 total cpu time spent up to now is 40.2 secs Computing kpt #: 107 total cpu time spent up to now is 40.6 secs Computing kpt #: 108 total cpu time spent up to now is 40.9 secs Computing kpt #: 109 total cpu time spent up to now is 41.2 secs Computing kpt #: 110 total cpu time spent up to now is 41.6 secs Computing kpt #: 111 total cpu time spent up to now is 41.9 secs Computing kpt #: 112 total cpu time spent up to now is 42.3 secs Computing kpt #: 113 total cpu time spent up to now is 42.7 secs Computing kpt #: 114 total cpu time spent up to now is 43.0 secs Computing kpt #: 115 total cpu time spent up to now is 43.4 secs Computing kpt #: 116 total cpu time spent up to now is 43.8 secs Computing kpt #: 117 total cpu time spent up to now is 44.1 secs Computing kpt #: 118 total cpu time spent up to now is 44.5 secs Computing kpt #: 119 total cpu time spent up to now is 44.9 secs Computing kpt #: 120 total cpu time spent up to now is 45.2 secs Computing kpt #: 121 total cpu time spent up to now is 45.6 secs Computing kpt #: 122 total cpu time spent up to now is 46.0 secs Computing kpt #: 123 total cpu time spent up to now is 46.4 secs Computing kpt #: 124 total cpu time spent up to now is 46.8 secs Computing kpt #: 125 total cpu time spent up to now is 47.2 secs Computing kpt #: 126 total cpu time spent up to now is 47.6 secs Computing kpt #: 127 total cpu time spent up to now is 48.0 secs Computing kpt #: 128 total cpu time spent up to now is 48.3 secs Computing kpt #: 129 total cpu time spent up to now is 48.7 secs Computing kpt #: 130 total cpu time spent up to now is 49.1 secs Computing kpt #: 131 total cpu time spent up to now is 49.5 secs Computing kpt #: 132 total cpu time spent up to now is 50.1 secs Computing kpt #: 133 total cpu time spent up to now is 50.6 secs Computing kpt #: 134 total cpu time spent up to now is 50.9 secs Computing kpt #: 135 total cpu time spent up to now is 51.3 secs Computing kpt #: 136 total cpu time spent up to now is 51.7 secs Computing kpt #: 137 total cpu time spent up to now is 52.0 secs Computing kpt #: 138 total cpu time spent up to now is 52.4 secs Computing kpt #: 139 total cpu time spent up to now is 52.7 secs Computing kpt #: 140 total cpu time spent up to now is 53.1 secs Computing kpt #: 141 total cpu time spent up to now is 53.6 secs Computing kpt #: 142 total cpu time spent up to now is 54.0 secs Computing kpt #: 143 total cpu time spent up to now is 54.4 secs Computing kpt #: 144 total cpu time spent up to now is 54.8 secs Computing kpt #: 145 total cpu time spent up to now is 55.2 secs Computing kpt #: 146 total cpu time spent up to now is 55.5 secs Computing kpt #: 147 total cpu time spent up to now is 55.9 secs Computing kpt #: 148 total cpu time spent up to now is 56.2 secs Computing kpt #: 149 total cpu time spent up to now is 56.6 secs Computing kpt #: 150 total cpu time spent up to now is 56.9 secs Computing kpt #: 151 total cpu time spent up to now is 57.3 secs Computing kpt #: 152 total cpu time spent up to now is 57.6 secs Computing kpt #: 153 total cpu time spent up to now is 58.0 secs Computing kpt #: 154 total cpu time spent up to now is 58.3 secs Computing kpt #: 155 total cpu time spent up to now is 58.6 secs Computing kpt #: 156 total cpu time spent up to now is 59.0 secs Computing kpt #: 157 total cpu time spent up to now is 59.3 secs Computing kpt #: 158 total cpu time spent up to now is 59.6 secs Computing kpt #: 159 total cpu time spent up to now is 60.0 secs Computing kpt #: 160 total cpu time spent up to now is 60.3 secs Computing kpt #: 161 total cpu time spent up to now is 60.6 secs Computing kpt #: 162 total cpu time spent up to now is 61.0 secs Computing kpt #: 163 total cpu time spent up to now is 61.3 secs Computing kpt #: 164 total cpu time spent up to now is 61.6 secs Computing kpt #: 165 total cpu time spent up to now is 62.0 secs Computing kpt #: 166 total cpu time spent up to now is 62.3 secs Computing kpt #: 167 total cpu time spent up to now is 62.6 secs Computing kpt #: 168 total cpu time spent up to now is 63.0 secs Computing kpt #: 169 total cpu time spent up to now is 63.3 secs Computing kpt #: 170 total cpu time spent up to now is 63.6 secs Computing kpt #: 171 total cpu time spent up to now is 64.0 secs Computing kpt #: 172 total cpu time spent up to now is 64.3 secs Computing kpt #: 173 total cpu time spent up to now is 64.6 secs Computing kpt #: 174 total cpu time spent up to now is 65.0 secs Computing kpt #: 175 total cpu time spent up to now is 65.3 secs Computing kpt #: 176 total cpu time spent up to now is 65.6 secs Computing kpt #: 177 total cpu time spent up to now is 65.9 secs Computing kpt #: 178 total cpu time spent up to now is 66.3 secs Computing kpt #: 179 total cpu time spent up to now is 66.6 secs Computing kpt #: 180 total cpu time spent up to now is 66.9 secs Computing kpt #: 181 total cpu time spent up to now is 67.2 secs Computing kpt #: 182 total cpu time spent up to now is 67.5 secs Computing kpt #: 183 total cpu time spent up to now is 67.9 secs Computing kpt #: 184 total cpu time spent up to now is 68.2 secs Computing kpt #: 185 total cpu time spent up to now is 68.5 secs Computing kpt #: 186 total cpu time spent up to now is 68.8 secs Computing kpt #: 187 total cpu time spent up to now is 69.2 secs Computing kpt #: 188 total cpu time spent up to now is 69.5 secs Computing kpt #: 189 total cpu time spent up to now is 69.8 secs Computing kpt #: 190 total cpu time spent up to now is 70.1 secs Computing kpt #: 191 total cpu time spent up to now is 70.5 secs Computing kpt #: 192 total cpu time spent up to now is 70.8 secs Computing kpt #: 193 total cpu time spent up to now is 71.2 secs Computing kpt #: 194 total cpu time spent up to now is 71.5 secs Computing kpt #: 195 total cpu time spent up to now is 71.9 secs Computing kpt #: 196 total cpu time spent up to now is 72.2 secs Computing kpt #: 197 total cpu time spent up to now is 72.6 secs Computing kpt #: 198 total cpu time spent up to now is 72.9 secs Computing kpt #: 199 total cpu time spent up to now is 73.2 secs Computing kpt #: 200 total cpu time spent up to now is 73.5 secs Computing kpt #: 201 total cpu time spent up to now is 73.8 secs Computing kpt #: 202 total cpu time spent up to now is 74.1 secs Computing kpt #: 203 total cpu time spent up to now is 74.4 secs Computing kpt #: 204 total cpu time spent up to now is 74.6 secs Computing kpt #: 205 total cpu time spent up to now is 74.9 secs Computing kpt #: 206 total cpu time spent up to now is 75.2 secs Computing kpt #: 207 total cpu time spent up to now is 75.5 secs Computing kpt #: 208 total cpu time spent up to now is 75.8 secs Computing kpt #: 209 total cpu time spent up to now is 76.1 secs Computing kpt #: 210 total cpu time spent up to now is 76.5 secs Computing kpt #: 211 total cpu time spent up to now is 76.8 secs Computing kpt #: 212 total cpu time spent up to now is 77.2 secs Computing kpt #: 213 total cpu time spent up to now is 77.5 secs Computing kpt #: 214 total cpu time spent up to now is 77.9 secs Computing kpt #: 215 total cpu time spent up to now is 78.2 secs Computing kpt #: 216 total cpu time spent up to now is 78.5 secs Computing kpt #: 217 total cpu time spent up to now is 78.8 secs Computing kpt #: 218 total cpu time spent up to now is 79.2 secs Computing kpt #: 219 total cpu time spent up to now is 79.5 secs Computing kpt #: 220 total cpu time spent up to now is 79.8 secs Computing kpt #: 221 total cpu time spent up to now is 80.2 secs Computing kpt #: 222 total cpu time spent up to now is 80.5 secs Computing kpt #: 223 total cpu time spent up to now is 80.8 secs Computing kpt #: 224 total cpu time spent up to now is 81.2 secs Computing kpt #: 225 total cpu time spent up to now is 81.5 secs Computing kpt #: 226 total cpu time spent up to now is 81.9 secs Computing kpt #: 227 total cpu time spent up to now is 82.2 secs Computing kpt #: 228 total cpu time spent up to now is 82.6 secs Computing kpt #: 229 total cpu time spent up to now is 82.9 secs Computing kpt #: 230 total cpu time spent up to now is 83.3 secs Computing kpt #: 231 total cpu time spent up to now is 83.6 secs Computing kpt #: 232 total cpu time spent up to now is 84.0 secs Computing kpt #: 233 total cpu time spent up to now is 84.3 secs Computing kpt #: 234 total cpu time spent up to now is 84.6 secs Computing kpt #: 235 total cpu time spent up to now is 85.0 secs Computing kpt #: 236 total cpu time spent up to now is 85.3 secs Computing kpt #: 237 total cpu time spent up to now is 85.6 secs Computing kpt #: 238 total cpu time spent up to now is 85.9 secs Computing kpt #: 239 total cpu time spent up to now is 86.2 secs Computing kpt #: 240 total cpu time spent up to now is 86.5 secs Computing kpt #: 241 total cpu time spent up to now is 86.8 secs Computing kpt #: 242 total cpu time spent up to now is 87.2 secs Computing kpt #: 243 total cpu time spent up to now is 87.5 secs Computing kpt #: 244 total cpu time spent up to now is 87.8 secs Computing kpt #: 245 total cpu time spent up to now is 88.2 secs Computing kpt #: 246 total cpu time spent up to now is 88.6 secs Computing kpt #: 247 total cpu time spent up to now is 88.9 secs Computing kpt #: 248 total cpu time spent up to now is 89.3 secs Computing kpt #: 249 total cpu time spent up to now is 89.6 secs Computing kpt #: 250 total cpu time spent up to now is 90.0 secs Computing kpt #: 251 total cpu time spent up to now is 90.3 secs Computing kpt #: 252 total cpu time spent up to now is 90.7 secs Computing kpt #: 253 total cpu time spent up to now is 91.0 secs Computing kpt #: 254 total cpu time spent up to now is 91.3 secs Computing kpt #: 255 total cpu time spent up to now is 91.7 secs Computing kpt #: 256 total cpu time spent up to now is 92.0 secs Computing kpt #: 257 total cpu time spent up to now is 92.3 secs Computing kpt #: 258 total cpu time spent up to now is 92.6 secs Computing kpt #: 259 total cpu time spent up to now is 93.0 secs Computing kpt #: 260 total cpu time spent up to now is 93.3 secs Computing kpt #: 261 total cpu time spent up to now is 93.6 secs Computing kpt #: 262 total cpu time spent up to now is 94.0 secs Computing kpt #: 263 total cpu time spent up to now is 94.3 secs Computing kpt #: 264 total cpu time spent up to now is 94.7 secs Computing kpt #: 265 total cpu time spent up to now is 95.0 secs Computing kpt #: 266 total cpu time spent up to now is 95.3 secs Computing kpt #: 267 total cpu time spent up to now is 95.7 secs Computing kpt #: 268 total cpu time spent up to now is 96.0 secs Computing kpt #: 269 total cpu time spent up to now is 96.4 secs Computing kpt #: 270 total cpu time spent up to now is 96.8 secs Computing kpt #: 271 total cpu time spent up to now is 97.1 secs Computing kpt #: 272 total cpu time spent up to now is 97.5 secs Computing kpt #: 273 total cpu time spent up to now is 97.8 secs Computing kpt #: 274 total cpu time spent up to now is 98.2 secs Computing kpt #: 275 total cpu time spent up to now is 98.6 secs Computing kpt #: 276 total cpu time spent up to now is 98.9 secs Computing kpt #: 277 total cpu time spent up to now is 99.3 secs Computing kpt #: 278 total cpu time spent up to now is 99.7 secs Computing kpt #: 279 total cpu time spent up to now is 100.0 secs Computing kpt #: 280 total cpu time spent up to now is 100.3 secs Computing kpt #: 281 total cpu time spent up to now is 100.6 secs Computing kpt #: 282 total cpu time spent up to now is 100.9 secs Computing kpt #: 283 total cpu time spent up to now is 101.3 secs Computing kpt #: 284 total cpu time spent up to now is 101.6 secs Computing kpt #: 285 total cpu time spent up to now is 101.9 secs Computing kpt #: 286 total cpu time spent up to now is 102.2 secs Computing kpt #: 287 total cpu time spent up to now is 102.5 secs Computing kpt #: 288 total cpu time spent up to now is 102.8 secs Computing kpt #: 289 total cpu time spent up to now is 103.2 secs Computing kpt #: 290 total cpu time spent up to now is 103.5 secs Computing kpt #: 291 total cpu time spent up to now is 103.8 secs Computing kpt #: 292 total cpu time spent up to now is 104.1 secs Computing kpt #: 293 total cpu time spent up to now is 104.4 secs Computing kpt #: 294 total cpu time spent up to now is 104.7 secs Computing kpt #: 295 total cpu time spent up to now is 105.0 secs Computing kpt #: 296 total cpu time spent up to now is 105.3 secs Computing kpt #: 297 total cpu time spent up to now is 105.6 secs Computing kpt #: 298 total cpu time spent up to now is 105.9 secs ethr = 2.38E-08, avg # of iterations = 20.2 total cpu time spent up to now is 105.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2601 PWs) bands (ev): -14.5343 -14.5343 -10.5514 -10.5514 -10.5514 -10.5514 -9.4731 -9.4731 -9.4731 -9.4731 -9.0863 -9.0863 -7.3461 -7.3461 -4.4150 -4.4150 -4.4150 -4.4150 -1.1227 -1.1227 0.7879 0.7879 0.7879 0.7879 5.5672 5.5672 5.9635 5.9635 5.9635 5.9635 9.3248 9.3248 9.3248 9.3248 9.3403 9.3403 9.7878 9.7878 9.9491 9.9491 9.9491 9.9491 11.3221 11.3221 15.3215 15.3215 15.3215 15.3215 17.6528 17.6528 k = 0.0000 0.0128-0.0000 ( 2601 PWs) bands (ev): -14.5341 -14.5341 -10.5514 -10.5514 -10.5511 -10.5511 -9.4731 -9.4731 -9.4730 -9.4730 -9.0863 -9.0863 -7.3458 -7.3458 -4.4173 -4.4173 -4.4149 -4.4149 -1.1223 -1.1223 0.7883 0.7883 0.7886 0.7886 5.5672 5.5672 5.9629 5.9629 5.9632 5.9632 9.3237 9.3237 9.3242 9.3242 9.3394 9.3394 9.7855 9.7855 9.9445 9.9445 9.9485 9.9485 11.3310 11.3310 15.3244 15.3244 15.3244 15.3244 17.6542 17.6552 k = 0.0000 0.0256-0.0000 ( 2601 PWs) bands (ev): -14.5337 -14.5337 -10.5514 -10.5514 -10.5501 -10.5501 -9.4732 -9.4732 -9.4727 -9.4727 -9.0863 -9.0863 -7.3452 -7.3452 -4.4243 -4.4243 -4.4148 -4.4148 -1.1210 -1.1210 0.7895 0.7895 0.7906 0.7906 5.5672 5.5672 5.9613 5.9613 5.9625 5.9625 9.3203 9.3203 9.3223 9.3223 9.3370 9.3370 9.7781 9.7781 9.9316 9.9316 9.9466 9.9466 11.3572 11.3572 15.3331 15.3331 15.3333 15.3333 17.6579 17.6591 k = 0.0000 0.0385-0.0000 ( 2617 PWs) bands (ev): -14.5331 -14.5331 -10.5514 -10.5514 -10.5485 -10.5485 -9.4732 -9.4732 -9.4722 -9.4722 -9.0865 -9.0865 -7.3441 -7.3441 -4.4359 -4.4359 -4.4146 -4.4146 -1.1190 -1.1190 0.7914 0.7914 0.7940 0.7940 5.5672 5.5672 5.9585 5.9585 5.9612 5.9612 9.3144 9.3144 9.3192 9.3192 9.3331 9.3331 9.7645 9.7645 9.9128 9.9128 9.9434 9.9434 11.3996 11.3996 15.3476 15.3476 15.3481 15.3481 17.6638 17.6638 k = 0.0000 0.0513-0.0000 ( 2613 PWs) bands (ev): -14.5322 -14.5322 -10.5514 -10.5514 -10.5461 -10.5461 -9.4732 -9.4732 -9.4715 -9.4715 -9.0866 -9.0866 -7.3426 -7.3426 -4.4521 -4.4521 -4.4144 -4.4144 -1.1161 -1.1161 0.7941 0.7941 0.7987 0.7987 5.5672 5.5672 5.9548 5.9548 5.9594 5.9594 9.3059 9.3059 9.3150 9.3150 9.3282 9.3282 9.7428 9.7428 9.8915 9.8915 9.9390 9.9390 11.4564 11.4564 15.3677 15.3677 15.3688 15.3688 17.6716 17.6716 k = 0.0000 0.0641-0.0000 ( 2621 PWs) bands (ev): -14.5310 -14.5310 -10.5514 -10.5514 -10.5432 -10.5432 -9.4733 -9.4733 -9.4705 -9.4705 -9.0868 -9.0868 -7.3406 -7.3406 -4.4726 -4.4726 -4.4140 -4.4140 -1.1125 -1.1125 0.7976 0.7976 0.8046 0.8046 5.5672 5.5672 5.9501 5.9501 5.9572 5.9572 9.2947 9.2947 9.3096 9.3096 9.3224 9.3224 9.7116 9.7116 9.8709 9.8709 9.9335 9.9335 11.5258 11.5258 15.3933 15.3933 15.3952 15.3952 17.6808 17.6808 k = 0.0000 0.0769-0.0000 ( 2637 PWs) bands (ev): -14.5296 -14.5296 -10.5514 -10.5514 -10.5397 -10.5397 -9.4733 -9.4733 -9.4694 -9.4694 -9.0870 -9.0870 -7.3381 -7.3381 -4.4975 -4.4975 -4.4136 -4.4136 -1.1082 -1.1082 0.8018 0.8018 0.8117 0.8117 5.5673 5.5673 5.9444 5.9444 5.9544 5.9544 9.2809 9.2809 9.3032 9.3032 9.3158 9.3158 9.6709 9.6709 9.8529 9.8529 9.9267 9.9267 11.6062 11.6062 15.4243 15.4243 15.4272 15.4272 17.6910 17.6911 k = 0.0000 0.0897-0.0000 ( 2637 PWs) bands (ev): -14.5279 -14.5279 -10.5513 -10.5513 -10.5355 -10.5355 -9.4734 -9.4734 -9.4680 -9.4680 -9.0873 -9.0873 -7.3351 -7.3351 -4.5265 -4.5265 -4.4132 -4.4132 -1.1032 -1.1032 0.8068 0.8068 0.8200 0.8200 5.5674 5.5674 5.9380 5.9380 5.9511 5.9511 9.2648 9.2648 9.2959 9.2959 9.3084 9.3084 9.6222 9.6222 9.8371 9.8371 9.9188 9.9188 11.6960 11.6960 15.4604 15.4604 15.4648 15.4648 17.7022 17.7022 k = 0.0000 0.1026-0.0000 ( 2637 PWs) bands (ev): -14.5260 -14.5260 -10.5513 -10.5513 -10.5309 -10.5309 -9.4735 -9.4735 -9.4664 -9.4664 -9.0876 -9.0876 -7.3315 -7.3315 -4.5595 -4.5595 -4.4126 -4.4126 -1.0976 -1.0976 0.8124 0.8124 0.8292 0.8292 5.5675 5.5675 5.9308 5.9308 5.9472 5.9472 9.2466 9.2466 9.2877 9.2877 9.3004 9.3004 9.5676 9.5676 9.8229 9.8229 9.9098 9.9098 11.7940 11.7940 15.5013 15.5013 15.5077 15.5077 17.7140 17.7140 k = 0.0000 0.1154-0.0000 ( 2637 PWs) bands (ev): -14.5239 -14.5239 -10.5512 -10.5512 -10.5257 -10.5257 -9.4735 -9.4735 -9.4647 -9.4647 -9.0879 -9.0879 -7.3272 -7.3272 -4.5962 -4.5962 -4.4121 -4.4121 -1.0914 -1.0914 0.8187 0.8187 0.8394 0.8394 5.5678 5.5678 5.9230 5.9230 5.9429 5.9429 9.2263 9.2263 9.2789 9.2789 9.2917 9.2917 9.5089 9.5089 9.8094 9.8094 9.8997 9.8997 11.8992 11.8992 15.5470 15.5470 15.5558 15.5558 17.7266 17.7266 k = 0.0000 0.1282-0.0000 ( 2637 PWs) bands (ev): -14.5217 -14.5217 -10.5512 -10.5512 -10.5200 -10.5200 -9.4736 -9.4736 -9.4627 -9.4627 -9.0883 -9.0883 -7.3223 -7.3223 -4.6365 -4.6365 -4.4114 -4.4114 -1.0848 -1.0848 0.8256 0.8256 0.8505 0.8505 5.5681 5.5681 5.9147 5.9147 5.9380 5.9380 9.2043 9.2043 9.2694 9.2694 9.2826 9.2826 9.4474 9.4474 9.7960 9.7960 9.8886 9.8886 12.0107 12.0107 15.5969 15.5969 15.6090 15.6090 17.7398 17.7398 k = 0.0000 0.1410-0.0000 ( 2633 PWs) bands (ev): -14.5192 -14.5192 -10.5511 -10.5511 -10.5139 -10.5139 -9.4737 -9.4737 -9.4606 -9.4606 -9.0887 -9.0887 -7.3166 -7.3166 -4.6802 -4.6802 -4.4107 -4.4107 -1.0777 -1.0777 0.8331 0.8331 0.8622 0.8622 5.5685 5.5685 5.9059 5.9059 5.9326 5.9326 9.1808 9.1808 9.2596 9.2596 9.2732 9.2732 9.3841 9.3841 9.7824 9.7824 9.8766 9.8766 12.1277 12.1277 15.6509 15.6509 15.6669 15.6669 17.7537 17.7537 k = 0.0000 0.1538-0.0000 ( 2645 PWs) bands (ev): -14.5165 -14.5165 -10.5511 -10.5511 -10.5074 -10.5074 -9.4738 -9.4738 -9.4583 -9.4583 -9.0891 -9.0891 -7.3102 -7.3102 -4.7270 -4.7270 -4.4100 -4.4100 -1.0703 -1.0703 0.8411 0.8411 0.8746 0.8746 5.5690 5.5690 5.8968 5.8968 5.9267 5.9267 9.1560 9.1560 9.2494 9.2494 9.2635 9.2635 9.3197 9.3197 9.7684 9.7684 9.8636 9.8636 12.2498 12.2498 15.7085 15.7085 15.7294 15.7294 17.7683 17.7683 k = 0.0000 0.1667-0.0000 ( 2645 PWs) bands (ev): -14.5137 -14.5137 -10.5510 -10.5510 -10.5005 -10.5005 -9.4739 -9.4739 -9.4558 -9.4558 -9.0896 -9.0896 -7.3029 -7.3029 -4.7766 -4.7766 -4.4092 -4.4092 -1.0625 -1.0625 0.8497 0.8497 0.8875 0.8875 5.5697 5.5697 5.8874 5.8874 5.9202 5.9202 9.1300 9.1300 9.2390 9.2390 9.2538 9.2538 9.2548 9.2548 9.7540 9.7540 9.8498 9.8498 12.3763 12.3763 15.7696 15.7696 15.7962 15.7962 17.7836 17.7836 k = 0.0000 0.1795-0.0000 ( 2645 PWs) bands (ev): -14.5107 -14.5107 -10.5510 -10.5510 -10.4933 -10.4933 -9.4741 -9.4741 -9.4531 -9.4531 -9.0900 -9.0900 -7.2947 -7.2947 -4.8289 -4.8289 -4.4083 -4.4083 -1.0546 -1.0546 0.8587 0.8587 0.9009 0.9009 5.5704 5.5704 5.8780 5.8780 5.9133 5.9133 9.1032 9.1032 9.1897 9.1897 9.2287 9.2287 9.2441 9.2441 9.7390 9.7390 9.8352 9.8352 12.5068 12.5068 15.8335 15.8335 15.8670 15.8670 17.7995 17.7995 k = 0.0000 0.1923-0.0000 ( 2645 PWs) bands (ev): -14.5077 -14.5077 -10.5509 -10.5509 -10.4860 -10.4860 -9.4742 -9.4742 -9.4503 -9.4503 -9.0905 -9.0905 -7.2855 -7.2855 -4.8835 -4.8835 -4.4075 -4.4075 -1.0465 -1.0465 0.8681 0.8681 0.9145 0.9145 5.5714 5.5714 5.8685 5.8685 5.9059 5.9059 9.0757 9.0757 9.1247 9.1247 9.2185 9.2185 9.2347 9.2347 9.7235 9.7235 9.8198 9.8198 12.6409 12.6409 15.9001 15.9001 15.9415 15.9415 17.8161 17.8161 k = 0.0000 0.2051-0.0000 ( 2653 PWs) bands (ev): -14.5045 -14.5045 -10.5509 -10.5509 -10.4784 -10.4784 -9.4743 -9.4743 -9.4474 -9.4474 -9.0910 -9.0910 -7.2753 -7.2753 -4.9403 -4.9403 -4.4066 -4.4066 -1.0382 -1.0382 0.8778 0.8778 0.9283 0.9283 5.5724 5.5724 5.8592 5.8592 5.8980 5.8980 9.0477 9.0477 9.0603 9.0603 9.2086 9.2086 9.2256 9.2256 9.7074 9.7074 9.8037 9.8037 12.7782 12.7782 15.9690 15.9690 16.0193 16.0193 17.8333 17.8333 k = 0.0000 0.2179-0.0000 ( 2661 PWs) bands (ev): -14.5013 -14.5013 -10.5508 -10.5508 -10.4706 -10.4706 -9.4745 -9.4745 -9.4443 -9.4443 -9.0916 -9.0916 -7.2639 -7.2639 -4.9989 -4.9989 -4.4057 -4.4057 -1.0299 -1.0299 0.8879 0.8879 0.9422 0.9422 5.5736 5.5736 5.8500 5.8500 5.8897 5.8897 8.9966 8.9966 9.0194 9.0194 9.1991 9.1991 9.2171 9.2171 9.6907 9.6907 9.7870 9.7870 12.9181 12.9181 16.0396 16.0396 16.1001 16.1001 17.8510 17.8510 k = 0.0000 0.2308-0.0000 ( 2661 PWs) bands (ev): -14.4979 -14.4979 -10.5507 -10.5507 -10.4628 -10.4628 -9.4746 -9.4746 -9.4411 -9.4411 -9.0921 -9.0921 -7.2513 -7.2513 -5.0592 -5.0592 -4.4047 -4.4047 -1.0216 -1.0216 0.8981 0.8981 0.9561 0.9561 5.5748 5.5748 5.8411 5.8411 5.8810 5.8810 8.9338 8.9338 8.9911 8.9911 9.1902 9.1902 9.2091 9.2091 9.6736 9.6736 9.7696 9.7696 13.0603 13.0603 16.1116 16.1116 16.1836 16.1836 17.8692 17.8692 k = 0.0000 0.2436-0.0000 ( 2669 PWs) bands (ev): -14.4946 -14.4946 -10.5507 -10.5507 -10.4550 -10.4550 -9.4747 -9.4747 -9.4378 -9.4378 -9.0926 -9.0926 -7.2375 -7.2375 -5.1208 -5.1208 -4.4038 -4.4038 -1.0133 -1.0133 0.9086 0.9086 0.9699 0.9699 5.5762 5.5762 5.8326 5.8326 5.8720 5.8720 8.8722 8.8722 8.9629 8.9629 9.1820 9.1820 9.2019 9.2019 9.6559 9.6559 9.7517 9.7517 13.2045 13.2045 16.1846 16.1846 16.2692 16.2692 17.8877 17.8877 k = 0.0000 0.2564-0.0000 ( 2669 PWs) bands (ev): -14.4912 -14.4912 -10.5506 -10.5506 -10.4472 -10.4472 -9.4749 -9.4749 -9.4344 -9.4344 -9.0931 -9.0931 -7.2225 -7.2225 -5.1836 -5.1836 -4.4029 -4.4029 -1.0051 -1.0051 0.9191 0.9191 0.9835 0.9835 5.5775 5.5775 5.8246 5.8246 5.8626 5.8626 8.8119 8.8119 8.9349 8.9349 9.1745 9.1745 9.1956 9.1956 9.6379 9.6379 9.7334 9.7334 13.3500 13.3500 16.2581 16.2581 16.3565 16.3565 17.9065 17.9065 k = 0.0000 0.2692-0.0000 ( 2665 PWs) bands (ev): -14.4879 -14.4879 -10.5506 -10.5506 -10.4394 -10.4394 -9.4750 -9.4750 -9.4310 -9.4310 -9.0937 -9.0937 -7.2060 -7.2060 -5.2473 -5.2473 -4.4019 -4.4019 -0.9971 -0.9971 0.9297 0.9297 0.9968 0.9968 5.5788 5.5788 5.8172 5.8172 5.8531 5.8531 8.7532 8.7532 8.9074 8.9074 9.1679 9.1679 9.1902 9.1902 9.6194 9.6194 9.7146 9.7146 13.4964 13.4964 16.3318 16.3318 16.4449 16.4449 17.9255 17.9255 k = 0.0000 0.2821-0.0000 ( 2657 PWs) bands (ev): -14.4845 -14.4845 -10.5505 -10.5505 -10.4318 -10.4318 -9.4751 -9.4751 -9.4276 -9.4276 -9.0942 -9.0942 -7.1882 -7.1882 -5.3115 -5.3115 -4.4010 -4.4010 -0.9892 -0.9892 0.9402 0.9402 1.0098 1.0098 5.5799 5.5799 5.8104 5.8104 5.8433 5.8433 8.6962 8.6962 8.8805 8.8805 9.1624 9.1624 9.1858 9.1858 9.6006 9.6006 9.6954 9.6954 13.6432 13.6432 16.4051 16.4051 16.5340 16.5340 17.9446 17.9446 k = 0.0000 0.2949-0.0000 ( 2657 PWs) bands (ev): -14.4812 -14.4812 -10.5504 -10.5504 -10.4244 -10.4244 -9.4753 -9.4753 -9.4242 -9.4242 -9.0947 -9.0947 -7.1690 -7.1690 -5.3762 -5.3762 -4.4001 -4.4001 -0.9816 -0.9816 0.9507 0.9507 1.0223 1.0223 5.5809 5.5809 5.8045 5.8045 5.8335 5.8335 8.6411 8.6411 8.8544 8.8544 9.1578 9.1578 9.1825 9.1825 9.5815 9.5815 9.6760 9.6760 13.7898 13.7898 16.4776 16.4776 16.6231 16.6231 17.9636 17.9636 k = 0.0000 0.3077-0.0000 ( 2657 PWs) bands (ev): -14.4780 -14.4780 -10.5504 -10.5504 -10.4171 -10.4171 -9.4754 -9.4754 -9.4208 -9.4208 -9.0952 -9.0952 -7.1483 -7.1483 -5.4409 -5.4409 -4.3992 -4.3992 -0.9742 -0.9742 0.9609 0.9609 1.0344 1.0344 5.5817 5.5817 5.7994 5.7994 5.8237 5.8237 8.5881 8.5881 8.8292 8.8292 9.1544 9.1544 9.1804 9.1804 9.5622 9.5622 9.6563 9.6563 13.9356 13.9356 16.5489 16.5489 16.7115 16.7115 17.9825 17.9825 k = 0.0000 0.3205-0.0000 ( 2649 PWs) bands (ev): -14.4749 -14.4749 -10.5503 -10.5503 -10.4102 -10.4102 -9.4755 -9.4755 -9.4174 -9.4174 -9.0957 -9.0957 -7.1262 -7.1262 -5.5055 -5.5055 -4.3983 -4.3983 -0.9671 -0.9671 0.9710 0.9710 1.0459 1.0459 5.5821 5.5821 5.7952 5.7952 5.8139 5.8139 8.5373 8.5373 8.8050 8.8050 9.1522 9.1522 9.1794 9.1794 9.5427 9.5427 9.6365 9.6365 14.0799 14.0799 16.6185 16.6185 16.7986 16.7986 18.0011 18.0011 k = 0.0000 0.3333-0.0000 ( 2657 PWs) bands (ev): -14.4719 -14.4719 -10.5503 -10.5503 -10.4036 -10.4036 -9.4757 -9.4757 -9.4142 -9.4142 -9.0961 -9.0961 -7.1028 -7.1028 -5.5696 -5.5696 -4.3975 -4.3975 -0.9604 -0.9604 0.9807 0.9807 1.0569 1.0569 5.5822 5.5822 5.7919 5.7919 5.8042 5.8042 8.4890 8.4890 8.7819 8.7819 9.1511 9.1511 9.1795 9.1795 9.5232 9.5232 9.6167 9.6167 14.2219 14.2219 16.6859 16.6859 16.8837 16.8837 18.0192 18.0192 k = 0.0000 0.3462-0.0000 ( 2653 PWs) bands (ev): -14.4690 -14.4690 -10.5502 -10.5502 -10.3973 -10.3973 -9.4758 -9.4758 -9.4110 -9.4110 -9.0966 -9.0966 -7.0780 -7.0780 -5.6330 -5.6330 -4.3967 -4.3967 -0.9540 -0.9540 0.9900 0.9900 1.0672 1.0672 5.5820 5.5820 5.7895 5.7895 5.7949 5.7949 8.4433 8.4433 8.7602 8.7602 9.1513 9.1513 9.1809 9.1809 9.5036 9.5036 9.5969 9.5969 14.3608 14.3608 16.7507 16.7507 16.9659 16.9659 18.0368 18.0368 k = 0.0000 0.3590-0.0000 ( 2653 PWs) bands (ev): -14.4662 -14.4662 -10.5502 -10.5502 -10.3914 -10.3914 -9.4759 -9.4759 -9.4080 -9.4080 -9.0970 -9.0970 -7.0520 -7.0520 -5.6954 -5.6954 -4.3959 -4.3959 -0.9480 -0.9480 0.9988 0.9988 1.0768 1.0768 5.5814 5.5814 5.7858 5.7858 5.7879 5.7879 8.4004 8.4004 8.7398 8.7398 9.1526 9.1526 9.1833 9.1833 9.4842 9.4842 9.5772 9.5772 14.4957 14.4957 16.8124 16.8124 17.0445 17.0445 18.0536 18.0536 k = 0.0000 0.3718-0.0000 ( 2645 PWs) bands (ev): -14.4637 -14.4637 -10.5501 -10.5501 -10.3859 -10.3859 -9.4760 -9.4760 -9.4051 -9.4051 -9.0974 -9.0974 -7.0250 -7.0250 -5.7563 -5.7563 -4.3952 -4.3952 -0.9425 -0.9425 1.0072 1.0072 1.0857 1.0857 5.5805 5.5805 5.7772 5.7772 5.7872 5.7872 8.3605 8.3605 8.7209 8.7209 9.1551 9.1551 9.1868 9.1868 9.4649 9.4649 9.5578 9.5578 14.6256 14.6256 16.8706 16.8706 17.1187 17.1187 18.0696 18.0696 k = 0.0000 0.3846-0.0000 ( 2645 PWs) bands (ev): -14.4613 -14.4613 -10.5501 -10.5501 -10.3808 -10.3808 -9.4761 -9.4761 -9.4024 -9.4024 -9.0977 -9.0977 -6.9971 -6.9971 -5.8154 -5.8154 -4.3946 -4.3946 -0.9374 -0.9374 1.0149 1.0149 1.0939 1.0939 5.5793 5.5793 5.7690 5.7690 5.7872 5.7872 8.3238 8.3238 8.7035 8.7035 9.1588 9.1588 9.1913 9.1913 9.4459 9.4459 9.5388 9.5388 14.7492 14.7492 16.9248 16.9248 17.1877 17.1877 18.0846 18.0846 k = 0.0000 0.3974-0.0000 ( 2645 PWs) bands (ev): -14.4591 -14.4591 -10.5500 -10.5500 -10.3762 -10.3762 -9.4762 -9.4762 -9.4000 -9.4000 -9.0981 -9.0981 -6.9687 -6.9687 -5.8722 -5.8722 -4.3940 -4.3940 -0.9328 -0.9328 1.0221 1.0221 1.1012 1.1012 5.5779 5.5779 5.7615 5.7615 5.7877 5.7877 8.2904 8.2904 8.6877 8.6877 9.1635 9.1635 9.1967 9.1967 9.4273 9.4273 9.5203 9.5203 14.8655 14.8655 16.9745 16.9745 17.2508 17.2508 18.0985 18.0985 k = 0.0000 0.4103-0.0000 ( 2645 PWs) bands (ev): -14.4572 -14.4572 -10.5500 -10.5500 -10.3721 -10.3721 -9.4763 -9.4763 -9.3977 -9.3977 -9.0984 -9.0984 -6.9402 -6.9402 -5.9261 -5.9261 -4.3934 -4.3934 -0.9286 -0.9286 1.0285 1.0285 1.1078 1.1078 5.5764 5.5764 5.7546 5.7546 5.7887 5.7887 8.2604 8.2604 8.6737 8.6737 9.1692 9.1692 9.2027 9.2027 9.4093 9.4093 9.5027 9.5027 14.9729 14.9729 17.0195 17.0195 17.3074 17.3074 18.1111 18.1111 k = 0.0000 0.4231-0.0000 ( 2650 PWs) bands (ev): -14.4555 -14.4555 -10.5500 -10.5500 -10.3686 -10.3686 -9.4763 -9.4763 -9.3958 -9.3958 -9.0986 -9.0986 -6.9122 -6.9122 -5.9765 -5.9765 -4.3930 -4.3930 -0.9250 -0.9250 1.0342 1.0342 1.1135 1.1135 5.5748 5.5748 5.7485 5.7485 5.7898 5.7898 8.2342 8.2342 8.6614 8.6614 9.1756 9.1756 9.2093 9.2093 9.3922 9.3922 9.4860 9.4860 15.0702 15.0702 17.0593 17.0593 17.3568 17.3568 18.1223 18.1223 k = 0.0000 0.4359-0.0000 ( 2650 PWs) bands (ev): -14.4540 -14.4540 -10.5499 -10.5499 -10.3655 -10.3655 -9.4764 -9.4764 -9.3940 -9.3940 -9.0989 -9.0989 -6.8854 -6.8854 -6.0224 -6.0224 -4.3926 -4.3926 -0.9219 -0.9219 1.0390 1.0390 1.1183 1.1183 5.5734 5.5734 5.7432 5.7432 5.7912 5.7912 8.2117 8.2117 8.6509 8.6509 9.1826 9.1826 9.2160 9.2160 9.3760 9.3760 9.4707 9.4707 15.1559 15.1559 17.0937 17.0937 17.3989 17.3989 18.1320 18.1320 k = 0.0000 0.4487-0.0000 ( 2650 PWs) bands (ev): -14.4528 -14.4528 -10.5499 -10.5499 -10.3630 -10.3630 -9.4764 -9.4764 -9.3926 -9.3926 -9.0990 -9.0990 -6.8607 -6.8607 -6.0629 -6.0629 -4.3922 -4.3922 -0.9194 -0.9194 1.0431 1.0431 1.1223 1.1223 5.5721 5.5721 5.7388 5.7388 5.7924 5.7924 8.1931 8.1931 8.6423 8.6423 9.1898 9.1898 9.2226 9.2226 9.3613 9.3613 9.4570 9.4570 15.2286 15.2286 17.1222 17.1222 17.4332 17.4332 18.1401 18.1401 k = 0.0000 0.4615-0.0000 ( 2646 PWs) bands (ev): -14.4518 -14.4518 -10.5499 -10.5499 -10.3610 -10.3610 -9.4765 -9.4765 -9.3915 -9.3915 -9.0992 -9.0992 -6.8393 -6.8393 -6.0965 -6.0965 -4.3920 -4.3920 -0.9174 -0.9174 1.0463 1.0463 1.1255 1.1255 5.5710 5.5710 5.7353 5.7353 5.7936 5.7936 8.1785 8.1785 8.6355 8.6355 9.1968 9.1968 9.2286 9.2286 9.3484 9.3484 9.4455 9.4455 15.2868 15.2868 17.1446 17.1446 17.4599 17.4599 18.1465 18.1465 k = 0.0000 0.4744-0.0000 ( 2654 PWs) bands (ev): -14.4511 -14.4511 -10.5499 -10.5499 -10.3596 -10.3596 -9.4765 -9.4765 -9.3907 -9.3907 -9.0993 -9.0993 -6.8226 -6.8226 -6.1221 -6.1221 -4.3918 -4.3918 -0.9159 -0.9159 1.0486 1.0486 1.1277 1.1277 5.5701 5.5701 5.7327 5.7327 5.7944 5.7944 8.1680 8.1680 8.6307 8.6307 9.2027 9.2027 9.2334 9.2334 9.3382 9.3382 9.4367 9.4367 15.3293 15.3293 17.1608 17.1608 17.4788 17.4788 18.1511 18.1511 k = 0.0000 0.4872-0.0000 ( 2666 PWs) bands (ev): -14.4507 -14.4507 -10.5499 -10.5499 -10.3587 -10.3587 -9.4765 -9.4765 -9.3902 -9.3902 -9.0993 -9.0993 -6.8120 -6.8120 -6.1381 -6.1381 -4.3917 -4.3917 -0.9151 -0.9151 1.0499 1.0499 1.1291 1.1291 5.5696 5.5696 5.7312 5.7312 5.7950 5.7950 8.1617 8.1617 8.6278 8.6278 9.2069 9.2069 9.2366 9.2366 9.3315 9.3315 9.4312 9.4312 15.3552 15.3553 17.1705 17.1705 17.4901 17.4901 18.1539 18.1539 k = 0.0000 0.5000-0.0000 ( 2666 PWs) bands (ev): -14.4506 -14.4506 -10.5499 -10.5499 -10.3585 -10.3585 -9.4765 -9.4765 -9.3901 -9.3901 -9.0994 -9.0994 -6.8083 -6.8083 -6.1436 -6.1436 -4.3916 -4.3916 -0.9148 -0.9148 1.0504 1.0504 1.1295 1.1295 5.5694 5.5694 5.7307 5.7307 5.7952 5.7952 8.1596 8.1596 8.6268 8.6268 9.2084 9.2084 9.2377 9.2377 9.3292 9.3292 9.4293 9.4293 15.3640 15.3640 17.1738 17.1738 17.4938 17.4938 18.1549 18.1549 k = 0.0000 0.5000-0.0000 ( 2666 PWs) bands (ev): -14.4506 -14.4506 -10.5499 -10.5499 -10.3585 -10.3585 -9.4765 -9.4765 -9.3901 -9.3901 -9.0994 -9.0994 -6.8083 -6.8083 -6.1436 -6.1436 -4.3916 -4.3916 -0.9148 -0.9148 1.0504 1.0504 1.1295 1.1295 5.5694 5.5694 5.7307 5.7307 5.7952 5.7952 8.1596 8.1596 8.6268 8.6268 9.2084 9.2084 9.2377 9.2377 9.3292 9.3292 9.4293 9.4293 15.3640 15.3640 17.1738 17.1738 17.4938 17.4938 18.1549 18.1549 k = 0.0128 0.5000-0.0000 ( 2666 PWs) bands (ev): -14.4505 -14.4505 -10.5496 -10.5496 -10.3583 -10.3583 -9.4764 -9.4764 -9.3899 -9.3899 -9.0994 -9.0994 -6.8079 -6.8079 -6.1438 -6.1438 -4.3932 -4.3932 -0.9150 -0.9150 1.0503 1.0503 1.1290 1.1290 5.5434 5.5434 5.6916 5.6916 5.8631 5.8631 8.1587 8.1587 8.6266 8.6266 9.2085 9.2085 9.2378 9.2378 9.3299 9.3299 9.4297 9.4297 15.3656 15.3656 17.1752 17.1752 17.4963 17.4963 18.1570 18.1570 k = 0.0256 0.5000-0.0000 ( 2658 PWs) bands (ev): -14.4502 -14.4502 -10.5489 -10.5489 -10.3580 -10.3580 -9.4762 -9.4762 -9.3896 -9.3896 -9.0994 -9.0994 -6.8068 -6.8068 -6.1446 -6.1446 -4.3979 -4.3979 -0.9155 -0.9155 1.0498 1.0498 1.1273 1.1273 5.4722 5.4722 5.6685 5.6685 5.9657 5.9657 8.1561 8.1561 8.6263 8.6263 9.2083 9.2083 9.2382 9.2382 9.3316 9.3316 9.4314 9.4314 15.3706 15.3706 17.1793 17.1793 17.5039 17.5039 18.1633 18.1633 k = 0.0385 0.5000-0.0000 ( 2650 PWs) bands (ev): -14.4497 -14.4497 -10.5476 -10.5476 -10.3573 -10.3573 -9.4758 -9.4758 -9.3890 -9.3890 -9.0995 -9.0995 -6.8049 -6.8049 -6.1459 -6.1459 -4.4058 -4.4058 -0.9164 -0.9164 1.0490 1.0490 1.1247 1.1247 5.3817 5.3817 5.6632 5.6632 6.0755 6.0755 8.1515 8.1515 8.6261 8.6261 9.2073 9.2073 9.2397 9.2397 9.3331 9.3331 9.4353 9.4353 15.3790 15.3790 17.1862 17.1862 17.5166 17.5166 18.1738 18.1738 k = 0.0513 0.5000-0.0000 ( 2654 PWs) bands (ev): -14.4491 -14.4491 -10.5459 -10.5459 -10.3564 -10.3564 -9.4752 -9.4752 -9.3882 -9.3882 -9.0996 -9.0996 -6.8023 -6.8023 -6.1478 -6.1478 -4.4167 -4.4167 -0.9177 -0.9177 1.0479 1.0479 1.1211 1.1211 5.2866 5.2866 5.6644 5.6644 6.1888 6.1888 8.1447 8.1447 8.6266 8.6266 9.2046 9.2046 9.2432 9.2432 9.3329 9.3329 9.4429 9.4429 15.3907 15.3907 17.1956 17.1956 17.5345 17.5345 18.1883 18.1883 k = 0.0641 0.5000-0.0000 ( 2654 PWs) bands (ev): -14.4483 -14.4483 -10.5437 -10.5437 -10.3553 -10.3553 -9.4745 -9.4745 -9.3872 -9.3872 -9.0997 -9.0997 -6.7989 -6.7989 -6.1501 -6.1501 -4.4307 -4.4307 -0.9193 -0.9193 1.0464 1.0464 1.1165 1.1165 5.1914 5.1914 5.6686 5.6686 6.3045 6.3045 8.1357 8.1357 8.6282 8.6282 9.1997 9.1997 9.2488 9.2488 9.3294 9.3294 9.4551 9.4551 15.4057 15.4057 17.2075 17.2075 17.5575 17.5575 18.2069 18.2069 k = 0.0769 0.5000-0.0000 ( 2658 PWs) bands (ev): -14.4473 -14.4473 -10.5412 -10.5412 -10.3538 -10.3538 -9.4736 -9.4736 -9.3859 -9.3859 -9.0999 -9.0999 -6.7947 -6.7947 -6.1530 -6.1530 -4.4477 -4.4477 -0.9213 -0.9213 1.0445 1.0445 1.1113 1.1113 5.0977 5.0977 5.6747 5.6747 6.4220 6.4220 8.1241 8.1241 8.6316 8.6316 9.1928 9.1928 9.2564 9.2564 9.3225 9.3225 9.4721 9.4721 15.4242 15.4242 17.2218 17.2218 17.5857 17.5857 18.2292 18.2292 k = 0.0897 0.5000-0.0000 ( 2658 PWs) bands (ev): -14.4461 -14.4461 -10.5382 -10.5382 -10.3521 -10.3521 -9.4726 -9.4726 -9.3843 -9.3843 -9.1001 -9.1001 -6.7898 -6.7898 -6.1563 -6.1563 -4.4677 -4.4677 -0.9236 -0.9236 1.0420 1.0420 1.1054 1.1054 5.0061 5.0061 5.6825 5.6825 6.5408 6.5408 8.1098 8.1098 8.6372 8.6372 9.1841 9.1841 9.2654 9.2654 9.3126 9.3126 9.4934 9.4934 15.4461 15.4461 17.2383 17.2383 17.6193 17.6193 18.2552 18.2552 k = 0.1026 0.5000-0.0000 ( 2658 PWs) bands (ev): -14.4448 -14.4448 -10.5349 -10.5349 -10.3501 -10.3501 -9.4715 -9.4715 -9.3825 -9.3825 -9.1003 -9.1003 -6.7841 -6.7841 -6.1601 -6.1601 -4.4905 -4.4905 -0.9262 -0.9262 1.0388 1.0388 1.0992 1.0992 4.9169 4.9169 5.6917 5.6917 6.6605 6.6605 8.0929 8.0929 8.6454 8.6454 9.1738 9.1738 9.2735 9.2735 9.3022 9.3022 9.5182 9.5182 15.4714 15.4714 17.2568 17.2568 17.6581 17.6581 18.2847 18.2847 k = 0.1154 0.5000-0.0000 ( 2658 PWs) bands (ev): -14.4433 -14.4433 -10.5314 -10.5314 -10.3478 -10.3478 -9.4704 -9.4704 -9.3803 -9.3803 -9.1006 -9.1006 -6.7776 -6.7776 -6.1643 -6.1643 -4.5161 -4.5161 -0.9291 -0.9291 1.0348 1.0348 1.0929 1.0929 4.8305 4.8305 5.7021 5.7021 6.7809 6.7809 8.0734 8.0734 8.6562 8.6562 9.1619 9.1619 9.2711 9.2711 9.3013 9.3013 9.5458 9.5458 15.5002 15.5002 17.2774 17.2774 17.7023 17.7023 18.3174 18.3174 k = 0.1282 0.5000-0.0000 ( 2658 PWs) bands (ev): -14.4417 -14.4417 -10.5276 -10.5276 -10.3452 -10.3452 -9.4691 -9.4691 -9.3779 -9.3779 -9.1008 -9.1008 -6.7704 -6.7704 -6.1689 -6.1689 -4.5443 -4.5443 -0.9322 -0.9322 1.0297 1.0297 1.0868 1.0868 4.7469 4.7469 5.7137 5.7137 6.9016 6.9016 8.0516 8.0516 8.6698 8.6698 9.1487 9.1487 9.2558 9.2558 9.3123 9.3123 9.5756 9.5756 15.5325 15.5325 17.2997 17.2997 17.7517 17.7517 18.3531 18.3531 k = 0.1410 0.5000-0.0000 ( 2662 PWs) bands (ev): -14.4399 -14.4399 -10.5236 -10.5236 -10.3423 -10.3423 -9.4678 -9.4678 -9.3751 -9.3751 -9.1011 -9.1011 -6.7623 -6.7623 -6.1738 -6.1738 -4.5751 -4.5751 -0.9357 -0.9357 1.0233 1.0233 1.0811 1.0811 4.6662 4.6662 5.7264 5.7264 7.0223 7.0223 8.0276 8.0276 8.6861 8.6861 9.1342 9.1342 9.2360 9.2360 9.3273 9.3273 9.6071 9.6071 15.5683 15.5683 17.3237 17.3237 17.8063 17.8063 18.3915 18.3915 k = 0.1538 0.5000-0.0000 ( 2658 PWs) bands (ev): -14.4381 -14.4381 -10.5194 -10.5194 -10.3391 -10.3391 -9.4664 -9.4664 -9.3719 -9.3719 -9.1014 -9.1014 -6.7534 -6.7534 -6.1792 -6.1792 -4.6084 -4.6084 -0.9393 -0.9393 1.0157 1.0157 1.0762 1.0762 4.5885 4.5885 5.7402 5.7402 7.1427 7.1427 8.0019 8.0019 8.7048 8.7048 9.1186 9.1186 9.2140 9.2140 9.3440 9.3440 9.6399 9.6399 15.6077 15.6077 17.3494 17.3494 17.8659 17.8659 18.4323 18.4323 k = 0.1667 0.5000-0.0000 ( 2642 PWs) bands (ev): -14.4361 -14.4361 -10.5153 -10.5153 -10.3355 -10.3355 -9.4650 -9.4650 -9.3684 -9.3684 -9.1017 -9.1017 -6.7437 -6.7437 -6.1848 -6.1848 -4.6439 -4.6439 -0.9431 -0.9431 1.0067 1.0067 1.0720 1.0720 4.5138 4.5138 5.7549 5.7549 7.2625 7.2625 7.9748 7.9748 8.7257 8.7257 9.1018 9.1018 9.1903 9.1903 9.3620 9.3620 9.6737 9.6737 15.6507 15.6507 17.3766 17.3766 17.9304 17.9304 18.4752 18.4752 k = 0.1795 0.5000-0.0000 ( 2648 PWs) bands (ev): -14.4340 -14.4340 -10.5111 -10.5111 -10.3316 -10.3316 -9.4636 -9.4636 -9.3646 -9.3646 -9.1021 -9.1021 -6.7332 -6.7332 -6.1907 -6.1907 -4.6816 -4.6816 -0.9472 -0.9472 0.9966 0.9966 1.0686 1.0686 4.4421 4.4421 5.7705 5.7705 7.3814 7.3814 7.9466 7.9466 8.7486 8.7486 9.0840 9.0840 9.1654 9.1654 9.3808 9.3808 9.7082 9.7082 15.6973 15.6973 17.4052 17.4052 17.9997 17.9997 18.5194 18.5194 k = 0.1923 0.5000-0.0000 ( 2648 PWs) bands (ev): -14.4319 -14.4319 -10.5069 -10.5069 -10.3274 -10.3274 -9.4623 -9.4623 -9.3603 -9.3603 -9.1024 -9.1024 -6.7218 -6.7218 -6.1969 -6.1969 -4.7212 -4.7212 -0.9514 -0.9514 0.9856 0.9856 1.0658 1.0658 4.3735 4.3735 5.7868 5.7868 7.4990 7.4990 7.9177 7.9177 8.7730 8.7730 9.0654 9.0654 9.1395 9.1395 9.4003 9.4003 9.7432 9.7432 15.7475 15.7475 17.4351 17.4351 18.0733 18.0733 18.5633 18.5633 k = 0.2051 0.5000-0.0000 ( 2652 PWs) bands (ev): -14.4297 -14.4297 -10.5028 -10.5028 -10.3229 -10.3229 -9.4610 -9.4610 -9.3558 -9.3558 -9.1028 -9.1028 -6.7096 -6.7096 -6.2032 -6.2032 -4.7628 -4.7628 -0.9557 -0.9557 0.9738 0.9738 1.0635 1.0635 4.3079 4.3079 5.8040 5.8040 7.6148 7.6148 7.8887 7.8887 8.7988 8.7988 9.0459 9.0459 9.1130 9.1130 9.4203 9.4203 9.7784 9.7784 15.8013 15.8013 17.4663 17.4663 18.1511 18.1511 18.5913 18.5913 k = 0.2179 0.5000-0.0000 ( 2646 PWs) bands (ev): -14.4274 -14.4274 -10.4988 -10.4988 -10.3182 -10.3182 -9.4597 -9.4597 -9.3508 -9.3508 -9.1031 -9.1031 -6.6965 -6.6965 -6.2098 -6.2098 -4.8060 -4.8060 -0.9601 -0.9601 0.9615 0.9615 1.0617 1.0617 4.2454 4.2454 5.8217 5.8217 7.7273 7.7273 7.8609 7.8609 8.8254 8.8254 9.0257 9.0257 9.0862 9.0862 9.4407 9.4407 9.8136 9.8136 15.8587 15.8587 17.4986 17.4986 18.2323 18.2323 18.5542 18.5542 k = 0.2308 0.5000-0.0000 ( 2638 PWs) bands (ev): -14.4251 -14.4251 -10.4950 -10.4950 -10.3131 -10.3131 -9.4584 -9.4584 -9.3455 -9.3455 -9.1035 -9.1035 -6.6825 -6.6825 -6.2164 -6.2164 -4.8507 -4.8507 -0.9645 -0.9645 0.9489 0.9489 1.0603 1.0603 4.1859 4.1859 5.8400 5.8400 7.8104 7.8104 7.8605 7.8605 8.8526 8.8526 9.0049 9.0049 9.0592 9.0592 9.4611 9.4611 9.8487 9.8487 15.9196 15.9196 17.5320 17.5320 18.3159 18.3159 18.5017 18.5017 k = 0.2436 0.5000-0.0000 ( 2634 PWs) bands (ev): -14.4227 -14.4227 -10.4914 -10.4914 -10.3079 -10.3079 -9.4573 -9.4573 -9.3399 -9.3399 -9.1039 -9.1039 -6.6677 -6.6677 -6.2231 -6.2231 -4.8967 -4.8967 -0.9690 -0.9690 0.9361 0.9361 1.0591 1.0591 4.1295 4.1295 5.8587 5.8587 7.7934 7.7934 7.9580 7.9580 8.8797 8.8797 8.9836 8.9836 9.0327 9.0327 9.4815 9.4815 9.8835 9.8835 15.9840 15.9840 17.5662 17.5662 18.3931 18.3931 18.4575 18.4575 k = 0.2564 0.5000-0.0000 ( 2634 PWs) bands (ev): -14.4204 -14.4204 -10.4880 -10.4880 -10.3025 -10.3025 -9.4562 -9.4562 -9.3340 -9.3340 -9.1042 -9.1042 -6.6519 -6.6519 -6.2298 -6.2298 -4.9438 -4.9438 -0.9735 -0.9735 0.9233 0.9233 1.0582 1.0582 4.0760 4.0760 5.8777 5.8777 7.7655 7.7655 8.0641 8.0641 8.9056 8.9056 8.9621 8.9621 9.0078 9.0078 9.5017 9.5017 9.9178 9.9178 16.0516 16.0516 17.6013 17.6013 18.3823 18.3823 18.5043 18.5043 k = 0.2692 0.5000-0.0000 ( 2638 PWs) bands (ev): -14.4180 -14.4180 -10.4847 -10.4847 -10.2970 -10.2970 -9.4551 -9.4551 -9.3279 -9.3279 -9.1046 -9.1046 -6.6353 -6.6353 -6.2366 -6.2366 -4.9918 -4.9918 -0.9780 -0.9780 0.9105 0.9105 1.0575 1.0575 4.0255 4.0255 5.8970 5.8970 7.7373 7.7373 8.1683 8.1683 8.9263 8.9263 8.9403 8.9403 8.9883 8.9883 9.5214 9.5214 9.9516 9.9516 16.1225 16.1225 17.6370 17.6370 18.3337 18.3337 18.5916 18.5916 k = 0.2821 0.5000-0.0000 ( 2642 PWs) bands (ev): -14.4157 -14.4157 -10.4818 -10.4818 -10.2914 -10.2914 -9.4542 -9.4542 -9.3215 -9.3215 -9.1050 -9.1050 -6.6178 -6.6178 -6.2433 -6.2433 -5.0406 -5.0406 -0.9825 -0.9825 0.8979 0.8979 1.0569 1.0569 3.9780 3.9780 5.9163 5.9163 7.7095 7.7095 8.2696 8.2696 8.9182 8.9182 8.9285 8.9285 8.9879 8.9879 9.5405 9.5405 9.9845 9.9845 16.1962 16.1962 17.6733 17.6733 18.2852 18.2852 18.6805 18.6805 k = 0.2949 0.5000-0.0000 ( 2642 PWs) bands (ev): -14.4134 -14.4134 -10.4790 -10.4790 -10.2858 -10.2858 -9.4533 -9.4533 -9.3150 -9.3150 -9.1053 -9.1053 -6.5995 -6.5995 -6.2498 -6.2498 -5.0898 -5.0898 -0.9868 -0.9868 0.8856 0.8856 1.0566 1.0566 3.9334 3.9334 5.9356 5.9356 7.6825 7.6825 8.3674 8.3674 8.8964 8.8964 8.9110 8.9110 9.0071 9.0071 9.5588 9.5588 10.0165 10.0165 16.2725 16.2725 17.7099 17.7099 18.2392 18.2392 18.7668 18.7668 k = 0.3077 0.5000-0.0000 ( 2640 PWs) bands (ev): -14.4111 -14.4111 -10.4764 -10.4764 -10.2802 -10.2802 -9.4525 -9.4525 -9.3084 -9.3084 -9.1057 -9.1057 -6.5803 -6.5803 -6.2563 -6.2563 -5.1393 -5.1393 -0.9911 -0.9911 0.8736 0.8736 1.0564 1.0564 3.8917 3.8917 5.9548 5.9548 7.6564 7.6564 8.4615 8.4615 8.8748 8.8748 8.8884 8.8884 9.0317 9.0317 9.5761 9.5761 10.0475 10.0475 16.3511 16.3511 17.7468 17.7468 18.1969 18.1969 18.8472 18.8472 k = 0.3205 0.5000-0.0000 ( 2640 PWs) bands (ev): -14.4090 -14.4090 -10.4741 -10.4741 -10.2747 -10.2747 -9.4517 -9.4517 -9.3017 -9.3017 -9.1060 -9.1060 -6.5603 -6.5603 -6.2625 -6.2625 -5.1888 -5.1888 -0.9952 -0.9952 0.8621 0.8621 1.0563 1.0563 3.8528 3.8528 5.9736 5.9736 7.6315 7.6315 8.5515 8.5515 8.8535 8.8535 8.8653 8.8653 9.0570 9.0570 9.5923 9.5923 10.0773 10.0773 16.4313 16.4313 17.7837 17.7837 18.1589 18.1589 18.9179 18.9179 k = 0.3333 0.5000-0.0000 ( 2632 PWs) bands (ev): -14.4069 -14.4069 -10.4720 -10.4720 -10.2694 -10.2694 -9.4511 -9.4511 -9.2950 -9.2950 -9.1063 -9.1063 -6.5396 -6.5396 -6.2685 -6.2685 -5.2380 -5.2380 -0.9991 -0.9991 0.8511 0.8511 1.0563 1.0563 3.8168 3.8168 5.9920 5.9920 7.6079 7.6079 8.6369 8.6369 8.8328 8.8328 8.8429 8.8429 9.0821 9.0821 9.6071 9.6071 10.1057 10.1057 16.5125 16.5125 17.8204 17.8204 18.1262 18.1262 18.9752 18.9752 k = 0.3462 0.5000-0.0000 ( 2636 PWs) bands (ev): -14.4049 -14.4049 -10.4701 -10.4701 -10.2642 -10.2642 -9.4504 -9.4504 -9.2885 -9.2885 -9.1066 -9.1066 -6.5182 -6.5182 -6.2743 -6.2743 -5.2867 -5.2867 -1.0029 -1.0029 0.8407 0.8407 1.0564 1.0564 3.7835 3.7835 6.0098 6.0098 7.5855 7.5855 8.7166 8.7166 8.8128 8.8128 8.8224 8.8224 9.1064 9.1064 9.6204 9.6204 10.1327 10.1327 16.5938 16.5938 17.8567 17.8567 18.0998 18.0998 19.0163 19.0163 k = 0.3590 0.5000-0.0000 ( 2640 PWs) bands (ev): -14.4030 -14.4030 -10.4683 -10.4683 -10.2593 -10.2593 -9.4499 -9.4499 -9.2821 -9.2821 -9.1069 -9.1069 -6.4962 -6.4962 -6.2797 -6.2797 -5.3346 -5.3346 -1.0065 -1.0065 0.8309 0.8309 1.0566 1.0566 3.7531 3.7531 6.0269 6.0269 7.5647 7.5647 8.7783 8.7783 8.7942 8.7942 8.8158 8.8158 9.1298 9.1298 9.6321 9.6321 10.1580 10.1580 16.6740 16.6740 17.8923 17.8923 18.0809 18.0809 19.0403 19.0403 k = 0.3718 0.5000-0.0000 ( 2644 PWs) bands (ev): -14.4012 -14.4012 -10.4668 -10.4668 -10.2547 -10.2547 -9.4494 -9.4494 -9.2759 -9.2759 -9.1072 -9.1072 -6.4739 -6.4739 -6.2848 -6.2848 -5.3813 -5.3813 -1.0098 -1.0098 0.8218 0.8218 1.0568 1.0568 3.7254 3.7254 6.0432 6.0432 7.5454 7.5454 8.7730 8.7730 8.7772 8.7772 8.8717 8.8717 9.1521 9.1521 9.6421 9.6421 10.1816 10.1816 16.7519 16.7519 17.9269 17.9269 18.0707 18.0707 19.0477 19.0477 k = 0.3846 0.5000-0.0000 ( 2644 PWs) bands (ev): -14.3995 -14.3995 -10.4654 -10.4654 -10.2504 -10.2504 -9.4490 -9.4490 -9.2701 -9.2701 -9.1074 -9.1074 -6.4513 -6.4513 -6.2895 -6.2895 -5.4265 -5.4265 -1.0129 -1.0129 0.8135 0.8135 1.0571 1.0571 3.7004 3.7004 6.0584 6.0584 7.5277 7.5277 8.7565 8.7565 8.7603 8.7603 8.9358 8.9358 9.1732 9.1732 9.6503 9.6503 10.2034 10.2034 16.8259 16.8259 17.9602 17.9602 18.0708 18.0708 19.0415 19.0415 k = 0.3974 0.5000-0.0000 ( 2640 PWs) bands (ev): -14.3980 -14.3980 -10.4642 -10.4642 -10.2464 -10.2464 -9.4486 -9.4486 -9.2646 -9.2646 -9.1076 -9.1076 -6.4288 -6.4288 -6.2939 -6.2939 -5.4697 -5.4697 -1.0157 -1.0157 0.8059 0.8059 1.0574 1.0574 3.6781 3.6781 6.0724 6.0724 7.5117 7.5117 8.7407 8.7407 8.7445 8.7445 8.9949 8.9949 9.1933 9.1933 9.6567 9.6567 10.2232 10.2232 16.8943 16.8943 17.9921 17.9921 18.0823 18.0823 19.0253 19.0253 k = 0.4103 0.5000-0.0000 ( 2646 PWs) bands (ev): -14.3967 -14.3967 -10.4632 -10.4632 -10.2429 -10.2429 -9.4482 -9.4482 -9.2596 -9.2596 -9.1078 -9.1078 -6.4067 -6.4067 -6.2977 -6.2977 -5.5105 -5.5105 -1.0182 -1.0182 0.7991 0.7991 1.0577 1.0577 3.6585 3.6585 6.0852 6.0852 7.4974 7.4974 8.7263 8.7263 8.7301 8.7301 9.0478 9.0478 9.2126 9.2126 9.6613 9.6613 10.2409 10.2409 16.9554 16.9554 18.0227 18.0227 18.1060 18.1060 19.0022 19.0023 k = 0.4231 0.5000-0.0000 ( 2652 PWs) bands (ev): -14.3955 -14.3955 -10.4623 -10.4623 -10.2398 -10.2398 -9.4480 -9.4480 -9.2551 -9.2551 -9.1080 -9.1080 -6.3854 -6.3854 -6.3011 -6.3011 -5.5483 -5.5483 -1.0205 -1.0205 0.7932 0.7932 1.0579 1.0579 3.6415 3.6415 6.0966 6.0966 7.4849 7.4849 8.7135 8.7135 8.7174 8.7174 9.0934 9.0934 9.2313 9.2313 9.6642 9.6642 10.2565 10.2565 17.0080 17.0080 18.0519 18.0519 18.1423 18.1423 18.9743 18.9743 k = 0.4359 0.5000-0.0000 ( 2660 PWs) bands (ev): -14.3945 -14.3945 -10.4616 -10.4616 -10.2371 -10.2371 -9.4477 -9.4477 -9.2512 -9.2512 -9.1082 -9.1082 -6.3655 -6.3655 -6.3040 -6.3040 -5.5824 -5.5824 -1.0224 -1.0224 0.7881 0.7881 1.0582 1.0582 3.6272 3.6272 6.1064 6.1064 7.4743 7.4743 8.7025 8.7025 8.7064 8.7064 9.1311 9.1311 9.2496 9.2496 9.6656 9.6656 10.2698 10.2698 17.0513 17.0513 18.0786 18.0786 18.1918 18.1918 18.9421 18.9421 k = 0.4487 0.5000-0.0000 ( 2656 PWs) bands (ev): -14.3936 -14.3936 -10.4610 -10.4610 -10.2348 -10.2348 -9.4475 -9.4475 -9.2480 -9.2480 -9.1083 -9.1083 -6.3476 -6.3476 -6.3064 -6.3064 -5.6120 -5.6120 -1.0239 -1.0239 0.7840 0.7840 1.0584 1.0584 3.6155 3.6155 6.1146 6.1146 7.4655 7.4655 8.6933 8.6933 8.6973 8.6973 9.1603 9.1603 9.2675 9.2675 9.6658 9.6658 10.2808 10.2808 17.0851 17.0851 18.1018 18.1018 18.2537 18.2537 18.9047 18.9047 k = 0.4615 0.5000-0.0000 ( 2656 PWs) bands (ev): -14.3929 -14.3929 -10.4605 -10.4605 -10.2331 -10.2331 -9.4474 -9.4474 -9.2454 -9.2454 -9.1084 -9.1084 -6.3326 -6.3326 -6.3082 -6.3082 -5.6364 -5.6364 -1.0252 -1.0252 0.7807 0.7807 1.0586 1.0586 3.6064 3.6064 6.1211 6.1211 7.4587 7.4587 8.6861 8.6861 8.6901 8.6901 9.1813 9.1813 9.2841 9.2841 9.6652 9.6652 10.2894 10.2894 17.1101 17.1101 18.1206 18.1206 18.3258 18.3258 18.8600 18.8600 k = 0.4744 0.5000-0.0000 ( 2656 PWs) bands (ev): -14.3925 -14.3925 -10.4602 -10.4602 -10.2318 -10.2318 -9.4473 -9.4473 -9.2435 -9.2435 -9.1085 -9.1085 -6.3214 -6.3214 -6.3091 -6.3091 -5.6546 -5.6546 -1.0260 -1.0260 0.7784 0.7784 1.0587 1.0587 3.5999 3.5999 6.1257 6.1257 7.4538 7.4538 8.6810 8.6810 8.6850 8.6850 9.1951 9.1951 9.2977 9.2977 9.6643 9.6643 10.2956 10.2956 17.1271 17.1271 18.1345 18.1345 18.4032 18.4032 18.8061 18.8061 k = 0.4872 0.5000-0.0000 ( 2660 PWs) bands (ev): -14.3922 -14.3922 -10.4600 -10.4600 -10.2311 -10.2311 -9.4472 -9.4472 -9.2424 -9.2424 -9.1085 -9.1085 -6.3152 -6.3152 -6.3088 -6.3088 -5.6659 -5.6659 -1.0266 -1.0266 0.7770 0.7770 1.0588 1.0588 3.5960 3.5960 6.1286 6.1286 7.4508 7.4508 8.6778 8.6778 8.6819 8.6819 9.2029 9.2029 9.3067 9.3067 9.6635 9.6635 10.2993 10.2993 17.1368 17.1368 18.1431 18.1431 18.4752 18.4752 18.7488 18.7488 k = 0.5000 0.5000-0.0000 ( 2680 PWs) bands (ev): -14.3921 -14.3921 -10.4599 -10.4599 -10.2308 -10.2308 -9.4472 -9.4472 -9.2420 -9.2420 -9.1085 -9.1085 -6.3138 -6.3138 -6.3080 -6.3080 -5.6698 -5.6698 -1.0268 -1.0268 0.7765 0.7765 1.0588 1.0588 3.5947 3.5947 6.1295 6.1295 7.4498 7.4498 8.6768 8.6768 8.6808 8.6808 9.2054 9.2054 9.3099 9.3099 9.6632 9.6632 10.3006 10.3006 17.1400 17.1400 18.1460 18.1460 18.5109 18.5109 18.7179 18.7179 k = 0.5000 0.5000-0.0000 ( 2680 PWs) bands (ev): -14.3921 -14.3921 -10.4599 -10.4599 -10.2308 -10.2308 -9.4472 -9.4472 -9.2420 -9.2420 -9.1085 -9.1085 -6.3138 -6.3138 -6.3080 -6.3080 -5.6698 -5.6698 -1.0268 -1.0268 0.7765 0.7765 1.0588 1.0588 3.5947 3.5947 6.1295 6.1295 7.4498 7.4498 8.6768 8.6768 8.6808 8.6808 9.2054 9.2054 9.3099 9.3099 9.6632 9.6632 10.3006 10.3006 17.1400 17.1400 18.1460 18.1460 18.5109 18.5109 18.7179 18.7179 k = 0.4907 0.4907-0.0000 ( 2662 PWs) bands (ev): -14.3922 -14.3922 -10.4600 -10.4600 -10.2311 -10.2311 -9.4472 -9.4472 -9.2424 -9.2424 -9.1085 -9.1085 -6.3160 -6.3160 -6.3081 -6.3081 -5.6658 -5.6658 -1.0266 -1.0266 0.7770 0.7770 1.0588 1.0588 3.5961 3.5961 6.1285 6.1285 7.4509 7.4509 8.6778 8.6778 8.6820 8.6820 9.2028 9.2028 9.3066 9.3066 9.6635 9.6635 10.2993 10.2993 17.1367 17.1367 18.1429 18.1429 18.4739 18.4739 18.7501 18.7501 k = 0.4815 0.4815-0.0000 ( 2658 PWs) bands (ev): -14.3925 -14.3925 -10.4602 -10.4602 -10.2319 -10.2319 -9.4473 -9.4473 -9.2436 -9.2436 -9.1085 -9.1085 -6.3265 -6.3265 -6.3043 -6.3043 -5.6541 -5.6541 -1.0260 -1.0260 0.7784 0.7784 1.0587 1.0587 3.6001 3.6001 6.1256 6.1256 7.4539 7.4539 8.6800 8.6800 8.6863 8.6863 9.1950 9.1950 9.2968 9.2968 9.6644 9.6644 10.2954 10.2954 17.1263 17.1263 18.1326 18.1326 18.4008 18.4008 18.8106 18.8106 k = 0.4722 0.4722-0.0000 ( 2658 PWs) bands (ev): -14.3930 -14.3930 -10.4605 -10.4605 -10.2332 -10.2332 -9.4474 -9.4474 -9.2455 -9.2455 -9.1084 -9.1084 -6.3443 -6.3443 -6.2967 -6.2967 -5.6356 -5.6356 -1.0251 -1.0251 0.7809 0.7809 1.0586 1.0586 3.6069 3.6069 6.1207 6.1207 7.4591 7.4591 8.6828 8.6828 8.6943 8.6943 9.1819 9.1819 9.2811 9.2811 9.6656 9.6656 10.2892 10.2892 17.1078 17.1078 18.1115 18.1115 18.3273 18.3273 18.8712 18.8712 k = 0.4630 0.4630-0.0000 ( 2658 PWs) bands (ev): -14.3937 -14.3937 -10.4610 -10.4610 -10.2350 -10.2350 -9.4475 -9.4475 -9.2482 -9.2482 -9.1083 -9.1083 -6.3677 -6.3677 -6.2858 -6.2858 -5.6113 -5.6113 -1.0238 -1.0238 0.7842 0.7842 1.0584 1.0584 3.6163 3.6163 6.1141 6.1141 7.4663 7.4663 8.6862 8.6862 8.7058 8.7058 9.1632 9.1632 9.2601 9.2601 9.6666 9.6666 10.2808 10.2808 17.0797 17.0797 18.0744 18.0744 18.2699 18.2699 18.9277 18.9277 k = 0.4537 0.4537-0.0000 ( 2654 PWs) bands (ev): -14.3946 -14.3946 -10.4616 -10.4616 -10.2374 -10.2374 -9.4477 -9.4477 -9.2517 -9.2517 -9.1081 -9.1081 -6.3956 -6.3956 -6.2719 -6.2719 -5.5824 -5.5824 -1.0222 -1.0222 0.7885 0.7885 1.0581 1.0581 3.6283 3.6283 6.1057 6.1057 7.4755 7.4755 8.6906 8.6906 8.7204 8.7204 9.1388 9.1388 9.2348 9.2348 9.6672 9.6672 10.2706 10.2706 17.0399 17.0399 18.0209 18.0209 18.2347 18.2347 18.9826 18.9826 k = 0.4444 0.4444-0.0000 ( 2654 PWs) bands (ev): -14.3957 -14.3957 -10.4623 -10.4623 -10.2403 -10.2403 -9.4480 -9.4480 -9.2558 -9.2558 -9.1080 -9.1080 -6.4269 -6.4269 -6.2550 -6.2550 -5.5500 -5.5500 -1.0203 -1.0203 0.7936 0.7936 1.0578 1.0578 3.6429 3.6429 6.0958 6.0958 7.4868 7.4868 8.6958 8.6958 8.7379 8.7379 9.1081 9.1081 9.2061 9.2061 9.6670 9.6670 10.2588 10.2588 16.9870 16.9870 17.9594 17.9594 18.2163 18.2163 19.0384 19.0384 k = 0.4352 0.4352-0.0000 ( 2652 PWs) bands (ev): -14.3970 -14.3970 -10.4632 -10.4632 -10.2436 -10.2436 -9.4482 -9.4482 -9.2605 -9.2605 -9.1078 -9.1078 -6.4605 -6.4605 -6.2351 -6.2351 -5.5149 -5.5149 -1.0182 -1.0182 0.7995 0.7995 1.0575 1.0575 3.6601 3.6601 6.0844 6.0844 7.5001 7.5001 8.7020 8.7020 8.7582 8.7582 9.0709 9.0709 9.1750 9.1750 9.6656 9.6656 10.2459 10.2459 16.9199 16.9199 17.8981 17.8981 18.2084 18.2084 19.0961 19.0961 k = 0.4259 0.4259-0.0000 ( 2644 PWs) bands (ev): -14.3985 -14.3985 -10.4642 -10.4642 -10.2475 -10.2475 -9.4486 -9.4486 -9.2659 -9.2659 -9.1076 -9.1076 -6.4959 -6.4959 -6.2125 -6.2125 -5.4779 -5.4779 -1.0157 -1.0157 0.8061 0.8061 1.0571 1.0571 3.6798 3.6798 6.0719 6.0719 7.5155 7.5155 8.7090 8.7090 8.7809 8.7809 9.0270 9.0270 9.1425 9.1425 9.6629 9.6629 10.2323 10.2323 16.8390 16.8390 17.8404 17.8404 18.2080 18.2080 19.1546 19.1546 k = 0.4167 0.4167-0.0000 ( 2644 PWs) bands (ev): -14.4001 -14.4001 -10.4653 -10.4653 -10.2519 -10.2519 -9.4489 -9.4489 -9.2717 -9.2717 -9.1073 -9.1073 -6.5324 -6.5324 -6.1871 -6.1871 -5.4397 -5.4397 -1.0131 -1.0131 0.8134 0.8134 1.0567 1.0567 3.7019 3.7019 6.0582 6.0582 7.5329 7.5329 8.7170 8.7170 8.8056 8.8056 8.9768 8.9768 9.1090 9.1090 9.6587 9.6587 10.2183 10.2183 16.7453 16.7453 17.7865 17.7865 18.2136 18.2136 19.2093 19.2093 k = 0.4074 0.4074-0.0000 ( 2644 PWs) bands (ev): -14.4020 -14.4020 -10.4665 -10.4665 -10.2567 -10.2567 -9.4493 -9.4493 -9.2780 -9.2780 -9.1070 -9.1070 -6.5695 -6.5695 -6.1590 -6.1590 -5.4006 -5.4006 -1.0103 -1.0103 0.8212 0.8212 1.0564 1.0564 3.7264 3.7264 6.0438 6.0438 7.5523 7.5523 8.7258 8.7258 8.8313 8.8313 8.9213 8.9213 9.0749 9.0749 9.6530 9.6530 10.2043 10.2043 16.6407 16.6407 17.7352 17.7352 18.2248 18.2248 19.2305 19.2305 k = 0.3981 0.3981-0.0000 ( 2648 PWs) bands (ev): -14.4041 -14.4041 -10.4679 -10.4679 -10.2620 -10.2620 -9.4497 -9.4497 -9.2847 -9.2847 -9.1067 -9.1067 -6.6069 -6.6069 -6.1285 -6.1285 -5.3611 -5.3611 -1.0074 -1.0074 0.8294 0.8294 1.0560 1.0560 3.7533 3.7533 6.0286 6.0286 7.5738 7.5738 8.7354 8.7354 8.8427 8.8427 8.8760 8.8760 9.0407 9.0407 9.6458 9.6458 10.1905 10.1905 16.5269 16.5269 17.6849 17.6849 18.2409 18.2409 19.2090 19.2090 k = 0.3889 0.3889-0.0000 ( 2644 PWs) bands (ev): -14.4063 -14.4063 -10.4694 -10.4694 -10.2677 -10.2677 -9.4502 -9.4502 -9.2918 -9.2918 -9.1064 -9.1064 -6.6443 -6.6443 -6.0955 -6.0955 -5.3214 -5.3214 -1.0044 -1.0044 0.8379 0.8379 1.0556 1.0556 3.7824 3.7824 6.0130 6.0130 7.5973 7.5973 8.7459 8.7459 8.7849 8.7849 8.8954 8.8954 9.0072 9.0072 9.6371 9.6371 10.1770 10.1770 16.4060 16.4060 17.6344 17.6344 18.2612 18.2612 19.1806 19.1806 k = 0.3796 0.3796-0.0000 ( 2644 PWs) bands (ev): -14.4087 -14.4087 -10.4710 -10.4710 -10.2739 -10.2739 -9.4507 -9.4507 -9.2991 -9.2991 -9.1060 -9.1060 -6.6814 -6.6814 -6.0602 -6.0602 -5.2818 -5.2818 -1.0014 -1.0014 0.8466 0.8466 1.0554 1.0554 3.8138 3.8138 5.9971 5.9971 7.6228 7.6228 8.7131 8.7131 8.7572 8.7572 8.9219 8.9219 8.9773 8.9773 9.6272 9.6272 10.1641 10.1641 16.2793 16.2793 17.5827 17.5827 18.2846 18.2846 19.1438 19.1438 k = 0.3704 0.3704-0.0000 ( 2650 PWs) bands (ev): -14.4113 -14.4113 -10.4727 -10.4727 -10.2805 -10.2805 -9.4512 -9.4512 -9.3066 -9.3066 -9.1057 -9.1057 -6.7181 -6.7181 -6.0227 -6.0227 -5.2425 -5.2425 -0.9984 -0.9984 0.8553 0.8553 1.0552 1.0552 3.8473 3.8473 5.9810 5.9810 7.6504 7.6504 8.6361 8.6361 8.7692 8.7692 8.9244 8.9244 8.9741 8.9741 9.6160 9.6160 10.1518 10.1518 16.1480 16.1480 17.5294 17.5294 18.3100 18.3100 19.0620 19.0620 k = 0.3611 0.3611-0.0000 ( 2644 PWs) bands (ev): -14.4141 -14.4141 -10.4745 -10.4745 -10.2875 -10.2875 -9.4517 -9.4517 -9.3143 -9.3143 -9.1052 -9.1052 -6.7541 -6.7541 -5.9832 -5.9832 -5.2036 -5.2036 -0.9955 -0.9955 0.8638 0.8638 1.0551 1.0551 3.8829 3.8829 5.9651 5.9651 7.6799 7.6799 8.5550 8.5550 8.7821 8.7821 8.8975 8.8975 9.0024 9.0024 9.6039 9.6039 10.1401 10.1401 16.0133 16.0133 17.4741 17.4741 18.3363 18.3363 18.9441 18.9441 k = 0.3519 0.3519-0.0000 ( 2652 PWs) bands (ev): -14.4170 -14.4170 -10.4764 -10.4764 -10.2948 -10.2948 -9.4523 -9.4523 -9.3220 -9.3220 -9.1048 -9.1048 -6.7894 -6.7894 -5.9418 -5.9418 -5.1653 -5.1653 -0.9927 -0.9927 0.8719 0.8719 1.0551 1.0551 3.9206 3.9206 5.9493 5.9493 7.7115 7.7115 8.4702 8.4702 8.7956 8.7956 8.8673 8.8673 9.0363 9.0363 9.5909 9.5909 10.1291 10.1291 15.8758 15.8758 17.4168 17.4168 18.3621 18.3621 18.8145 18.8145 k = 0.3426 0.3426-0.0000 ( 2648 PWs) bands (ev): -14.4201 -14.4201 -10.4784 -10.4784 -10.3025 -10.3025 -9.4529 -9.4529 -9.3298 -9.3298 -9.1043 -9.1043 -6.8238 -6.8238 -5.8986 -5.8986 -5.1277 -5.1277 -0.9902 -0.9902 0.8795 0.8795 1.0553 1.0553 3.9602 3.9602 5.9339 5.9339 7.7450 7.7450 8.3822 8.3822 8.8098 8.8098 8.8380 8.8380 9.0717 9.0717 9.5774 9.5774 10.1185 10.1185 15.7361 15.7361 17.3577 17.3577 18.3857 18.3857 18.6805 18.6805 k = 0.3333 0.3333-0.0000 ( 2658 PWs) bands (ev): -14.4233 -14.4233 -10.4804 -10.4804 -10.3105 -10.3105 -9.4536 -9.4536 -9.3376 -9.3376 -9.1038 -9.1038 -6.8573 -6.8573 -5.8537 -5.8537 -5.0908 -5.0908 -0.9878 -0.9878 0.8865 0.8865 1.0555 1.0555 4.0019 4.0019 5.9189 5.9189 7.7804 7.7804 8.2916 8.2916 8.8103 8.8103 8.8248 8.8248 9.1077 9.1077 9.5634 9.5634 10.1085 10.1085 15.5947 15.5947 17.2967 17.2967 18.4017 18.4017 18.5492 18.5492 k = 0.3241 0.3241-0.0000 ( 2650 PWs) bands (ev): -14.4267 -14.4267 -10.4826 -10.4826 -10.3188 -10.3188 -9.4542 -9.4542 -9.3453 -9.3453 -9.1033 -9.1033 -6.8897 -6.8897 -5.8072 -5.8072 -5.0548 -5.0548 -0.9858 -0.9858 0.8926 0.8926 1.0559 1.0559 4.0455 4.0455 5.9046 5.9046 7.8176 7.8176 8.1990 8.1990 8.7854 8.7854 8.8402 8.8402 9.1441 9.1441 9.5492 9.5492 10.0988 10.0988 15.4520 15.4520 17.2341 17.2341 18.3663 18.3663 18.4653 18.4653 k = 0.3148 0.3148-0.0000 ( 2648 PWs) bands (ev): -14.4302 -14.4302 -10.4849 -10.4849 -10.3274 -10.3274 -9.4549 -9.4549 -9.3529 -9.3529 -9.1028 -9.1028 -6.9210 -6.9210 -5.7594 -5.7594 -5.0197 -5.0197 -0.9841 -0.9841 0.8978 0.8978 1.0564 1.0564 4.0909 4.0909 5.8909 5.8909 7.8563 7.8563 8.1050 8.1050 8.7632 8.7632 8.8562 8.8562 9.1807 9.1807 9.5349 9.5349 10.0895 10.0895 15.3082 15.3082 17.1701 17.1701 18.2436 18.2436 18.4651 18.4651 k = 0.3056 0.3056-0.0000 ( 2652 PWs) bands (ev): -14.4338 -14.4338 -10.4872 -10.4872 -10.3362 -10.3362 -9.4556 -9.4556 -9.3604 -9.3604 -9.1022 -9.1022 -6.9512 -6.9512 -5.7104 -5.7104 -4.9855 -4.9855 -0.9829 -0.9829 0.9020 0.9020 1.0568 1.0568 4.1383 4.1383 5.8780 5.8780 7.8941 7.8941 8.0124 8.0124 8.7441 8.7441 8.8728 8.8728 9.2171 9.2171 9.5207 9.5207 10.0805 10.0805 15.1636 15.1636 17.1047 17.1047 18.1068 18.1068 18.4751 18.4751 k = 0.2963 0.2963-0.0000 ( 2648 PWs) bands (ev): -14.4376 -14.4376 -10.4896 -10.4896 -10.3452 -10.3452 -9.4563 -9.4563 -9.3677 -9.3677 -9.1017 -9.1017 -6.9801 -6.9801 -5.6602 -5.6602 -4.9523 -4.9523 -0.9820 -0.9820 0.9051 0.9051 1.0571 1.0571 4.1874 4.1874 5.8660 5.8660 7.8919 7.8919 7.9608 7.9608 8.7283 8.7283 8.8899 8.8899 9.2532 9.2532 9.5068 9.5068 10.0718 10.0718 15.0184 15.0184 17.0383 17.0383 17.9686 17.9686 18.4830 18.4830 k = 0.2870 0.2870-0.0000 ( 2644 PWs) bands (ev): -14.4414 -14.4414 -10.4921 -10.4921 -10.3543 -10.3543 -9.4570 -9.4570 -9.3749 -9.3749 -9.1011 -9.1011 -7.0079 -7.0079 -5.6091 -5.6091 -4.9201 -4.9201 -0.9817 -0.9817 0.9071 0.9071 1.0571 1.0571 4.2384 4.2384 5.8548 5.8548 7.8043 7.8043 7.9958 7.9958 8.7161 8.7161 8.9073 8.9073 9.2889 9.2889 9.4932 9.4932 10.0632 10.0632 14.8728 14.8728 16.9710 16.9710 17.8309 17.8309 18.4869 18.4869 k = 0.2778 0.2778-0.0000 ( 2644 PWs) bands (ev): -14.4453 -14.4453 -10.4946 -10.4946 -10.3636 -10.3636 -9.4577 -9.4577 -9.3818 -9.3818 -9.1004 -9.1004 -7.0344 -7.0344 -5.5571 -5.5571 -4.8889 -4.8889 -0.9818 -0.9818 0.9080 0.9080 1.0566 1.0566 4.2911 4.2911 5.8446 5.8446 7.7074 7.7074 8.0419 8.0419 8.7076 8.7076 8.9252 8.9252 9.3239 9.3239 9.4802 9.4802 10.0549 10.0549 14.7271 14.7271 16.9029 16.9029 17.6945 17.6945 18.4861 18.4861 k = 0.2685 0.2685-0.0000 ( 2648 PWs) bands (ev): -14.4494 -14.4494 -10.4972 -10.4972 -10.3730 -10.3730 -9.4584 -9.4584 -9.3884 -9.3884 -9.0998 -9.0998 -7.0596 -7.0596 -5.5045 -5.5045 -4.8587 -4.8587 -0.9825 -0.9825 0.9080 0.9080 1.0555 1.0555 4.3456 4.3456 5.8354 5.8354 7.6093 7.6093 8.0913 8.0913 8.7030 8.7030 8.9434 8.9434 9.3579 9.3579 9.4680 9.4680 10.0466 10.0466 14.5812 14.5812 16.8343 16.8343 17.5597 17.5597 18.4805 18.4805 k = 0.2593 0.2593-0.0000 ( 2648 PWs) bands (ev): -14.4534 -14.4534 -10.4998 -10.4998 -10.3824 -10.3824 -9.4592 -9.4592 -9.3948 -9.3948 -9.0992 -9.0992 -7.0836 -7.0836 -5.4514 -5.4514 -4.8295 -4.8295 -0.9837 -0.9837 0.9071 0.9071 1.0536 1.0536 4.4017 4.4017 5.8271 5.8271 7.5111 7.5111 8.1430 8.1430 8.7022 8.7022 8.9619 8.9619 9.3900 9.3900 9.4574 9.4574 10.0385 10.0385 14.4355 14.4355 16.7651 16.7651 17.4270 17.4270 18.4700 18.4700 k = 0.2500 0.2500-0.0000 ( 2644 PWs) bands (ev): -14.4576 -14.4576 -10.5024 -10.5024 -10.3919 -10.3919 -9.4599 -9.4599 -9.4010 -9.4010 -9.0985 -9.0985 -7.1063 -7.1063 -5.3978 -5.3978 -4.8013 -4.8013 -0.9856 -0.9856 0.9053 0.9053 1.0507 1.0507 4.4594 4.4594 5.8199 5.8199 7.4135 7.4135 8.1970 8.1970 8.7053 8.7053 8.9806 8.9806 9.4160 9.4160 9.4528 9.4528 10.0305 10.0305 14.2900 14.2900 16.6956 16.6956 17.2966 17.2966 18.4547 18.4547 k = 0.2407 0.2407-0.0000 ( 2652 PWs) bands (ev): -14.4617 -14.4617 -10.5051 -10.5051 -10.4013 -10.4013 -9.4607 -9.4607 -9.4069 -9.4069 -9.0979 -9.0979 -7.1278 -7.1278 -5.3440 -5.3440 -4.7742 -4.7742 -0.9880 -0.9880 0.9027 0.9027 1.0468 1.0468 4.5187 4.5187 5.8137 5.8137 7.3168 7.3168 8.2532 8.2532 8.7121 8.7121 8.9994 8.9994 9.4217 9.4217 9.4682 9.4682 10.0227 10.0227 14.1449 14.1449 16.6260 16.6260 17.1686 17.1686 18.4349 18.4349 k = 0.2315 0.2315-0.0000 ( 2652 PWs) bands (ev): -14.4659 -14.4659 -10.5077 -10.5077 -10.4107 -10.4107 -9.4614 -9.4614 -9.4125 -9.4125 -9.0972 -9.0972 -7.1480 -7.1480 -5.2902 -5.2902 -4.7480 -4.7480 -0.9910 -0.9910 0.8995 0.8995 1.0417 1.0417 4.5793 4.5793 5.8084 5.8084 7.2213 7.2213 8.3114 8.3114 8.7227 8.7227 9.0184 9.0184 9.4149 9.4149 9.4958 9.4958 10.0150 10.0150 14.0004 14.0004 16.5562 16.5562 17.0435 17.0435 18.4108 18.4108 k = 0.2222 0.2222-0.0000 ( 2656 PWs) bands (ev): -14.4701 -14.4701 -10.5104 -10.5104 -10.4201 -10.4201 -9.4621 -9.4621 -9.4178 -9.4178 -9.0966 -9.0966 -7.1670 -7.1670 -5.2365 -5.2365 -4.7229 -4.7229 -0.9945 -0.9945 0.8958 0.8958 1.0354 1.0354 4.6412 4.6412 5.8041 5.8041 7.1275 7.1275 8.3717 8.3717 8.7368 8.7368 9.0374 9.0374 9.4063 9.4063 9.5248 9.5248 10.0075 10.0075 13.8565 13.8565 16.4865 16.4865 16.9213 16.9213 18.3824 18.3824 k = 0.2130 0.2130-0.0000 ( 2660 PWs) bands (ev): -14.4743 -14.4743 -10.5131 -10.5131 -10.4293 -10.4293 -9.4629 -9.4629 -9.4228 -9.4228 -9.0959 -9.0959 -7.1847 -7.1847 -5.1830 -5.1830 -4.6987 -4.6987 -0.9987 -0.9987 0.8915 0.8915 1.0279 1.0279 4.7042 4.7042 5.8007 5.8007 7.0355 7.0355 8.4340 8.4340 8.7543 8.7543 9.0563 9.0563 9.3976 9.3976 9.5535 9.5535 10.0002 10.0002 13.7134 13.7134 16.4169 16.4169 16.8023 16.8023 18.3481 18.3481 k = 0.2037 0.2037-0.0000 ( 2664 PWs) bands (ev): -14.4785 -14.4785 -10.5157 -10.5157 -10.4384 -10.4384 -9.4636 -9.4636 -9.4276 -9.4276 -9.0952 -9.0952 -7.2013 -7.2013 -5.1299 -5.1299 -4.6755 -4.6755 -1.0034 -1.0034 0.8867 0.8867 1.0191 1.0191 4.7680 4.7680 5.7982 5.7982 6.9456 6.9456 8.4982 8.4982 8.7750 8.7750 9.0752 9.0752 9.3895 9.3895 9.5812 9.5812 9.9931 9.9931 13.5713 13.5713 16.3476 16.3476 16.6866 16.6866 18.3039 18.3039 k = 0.1944 0.1944-0.0000 ( 2668 PWs) bands (ev): -14.4826 -14.4826 -10.5184 -10.5184 -10.4473 -10.4473 -9.4643 -9.4643 -9.4321 -9.4321 -9.0946 -9.0946 -7.2168 -7.2168 -5.0774 -5.0774 -4.6532 -4.6532 -1.0086 -1.0086 0.8816 0.8816 1.0092 1.0092 4.8325 4.8325 5.7966 5.7966 6.8582 6.8582 8.5642 8.5642 8.7985 8.7985 9.0938 9.0938 9.3818 9.3818 9.6078 9.6078 9.9863 9.9863 13.4303 13.4303 16.2787 16.2787 16.5745 16.5745 18.2565 18.2565 k = 0.1852 0.1852-0.0000 ( 2658 PWs) bands (ev): -14.4867 -14.4867 -10.5210 -10.5210 -10.4560 -10.4560 -9.4650 -9.4650 -9.4363 -9.4363 -9.0939 -9.0939 -7.2311 -7.2311 -5.0256 -5.0256 -4.6319 -4.6319 -1.0142 -1.0142 0.8761 0.8761 0.9982 0.9982 4.8973 4.8973 5.7959 5.7959 6.7736 6.7736 8.6320 8.6320 8.8248 8.8248 9.1123 9.1123 9.3749 9.3749 9.6333 9.6333 9.9797 9.9797 13.2907 13.2907 16.2104 16.2104 16.4661 16.4661 18.2093 18.2093 k = 0.1759 0.1759-0.0000 ( 2658 PWs) bands (ev): -14.4907 -14.4907 -10.5235 -10.5235 -10.4644 -10.4644 -9.4657 -9.4657 -9.4402 -9.4402 -9.0933 -9.0933 -7.2444 -7.2444 -4.9748 -4.9748 -4.6116 -4.6116 -1.0203 -1.0203 0.8705 0.8705 0.9862 0.9862 4.9622 4.9622 5.7959 5.7959 6.6919 6.6919 8.7013 8.7013 8.8535 8.8535 9.1304 9.1304 9.3685 9.3685 9.6575 9.6575 9.9735 9.9735 13.1525 13.1525 16.1427 16.1427 16.3616 16.3616 18.1629 18.1629 k = 0.1667 0.1667-0.0000 ( 2650 PWs) bands (ev): -14.4946 -14.4946 -10.5260 -10.5260 -10.4726 -10.4726 -9.4664 -9.4664 -9.4439 -9.4439 -9.0927 -9.0927 -7.2566 -7.2566 -4.9250 -4.9250 -4.5922 -4.5922 -1.0268 -1.0268 0.8646 0.8646 0.9733 0.9733 5.0266 5.0266 5.7967 5.7967 6.6135 6.6135 8.7717 8.7717 8.8846 8.8846 9.1482 9.1482 9.3628 9.3628 9.6804 9.6804 9.9677 9.9677 13.0159 13.0159 16.0759 16.0759 16.2611 16.2611 18.1176 18.1176 k = 0.1574 0.1574-0.0000 ( 2654 PWs) bands (ev): -14.4984 -14.4984 -10.5285 -10.5285 -10.4805 -10.4805 -9.4671 -9.4671 -9.4473 -9.4473 -9.0921 -9.0921 -7.2679 -7.2679 -4.8766 -4.8766 -4.5738 -4.5738 -1.0336 -1.0336 0.8585 0.8585 0.9598 0.9598 5.0903 5.0903 5.7983 5.7983 6.5387 6.5387 8.8424 8.8424 8.9184 8.9184 9.1655 9.1655 9.3577 9.3577 9.7020 9.7020 9.9624 9.9624 12.8813 12.8813 16.0101 16.0101 16.1650 16.1650 18.0734 18.0734 k = 0.1481 0.1481-0.0000 ( 2642 PWs) bands (ev): -14.5021 -14.5021 -10.5308 -10.5308 -10.4881 -10.4881 -9.4677 -9.4677 -9.4505 -9.4505 -9.0915 -9.0915 -7.2781 -7.2781 -4.8296 -4.8296 -4.5563 -4.5563 -1.0407 -1.0407 0.8524 0.8524 0.9457 0.9457 5.1526 5.1526 5.8007 5.8007 6.4676 6.4676 8.9104 8.9104 8.9574 8.9574 9.1823 9.1823 9.3532 9.3532 9.7222 9.7222 9.9575 9.9575 12.7487 12.7487 15.9455 15.9455 16.0732 16.0732 18.0306 18.0306 k = 0.1389 0.1389-0.0000 ( 2642 PWs) bands (ev): -14.5057 -14.5057 -10.5331 -10.5331 -10.4954 -10.4954 -9.4683 -9.4683 -9.4534 -9.4534 -9.0909 -9.0909 -7.2875 -7.2875 -4.7843 -4.7843 -4.5397 -4.5397 -1.0479 -1.0479 0.8463 0.8463 0.9313 0.9313 5.2131 5.2131 5.8040 5.8040 6.4006 6.4006 8.9659 8.9659 9.0108 9.0108 9.1985 9.1985 9.3492 9.3492 9.7410 9.7410 9.9531 9.9531 12.6184 12.6184 15.8824 15.8824 15.9860 15.9860 17.9894 17.9894 k = 0.1296 0.1296-0.0000 ( 2642 PWs) bands (ev): -14.5091 -14.5091 -10.5353 -10.5353 -10.5023 -10.5023 -9.4689 -9.4689 -9.4561 -9.4561 -9.0903 -9.0903 -7.2960 -7.2960 -4.7407 -4.7407 -4.5242 -4.5242 -1.0553 -1.0553 0.8401 0.8401 0.9168 0.9168 5.2709 5.2709 5.8082 5.8082 6.3379 6.3379 9.0071 9.0071 9.0796 9.0796 9.2141 9.2141 9.3458 9.3458 9.7583 9.7583 9.9493 9.9493 12.4907 12.4907 15.8209 15.8209 15.9035 15.9035 17.9499 17.9499 k = 0.1204 0.1204-0.0000 ( 2650 PWs) bands (ev): -14.5123 -14.5123 -10.5373 -10.5373 -10.5088 -10.5088 -9.4694 -9.4694 -9.4586 -9.4586 -9.0898 -9.0898 -7.3037 -7.3037 -4.6992 -4.6992 -4.5096 -4.5096 -1.0627 -1.0627 0.8341 0.8341 0.9022 0.9022 5.3255 5.3255 5.8135 5.8135 6.2799 6.2799 9.0438 9.0438 9.1533 9.1533 9.2289 9.2289 9.3430 9.3430 9.7743 9.7743 9.9462 9.9462 12.3659 12.3659 15.7614 15.7614 15.8259 15.8259 17.9122 17.9122 k = 0.1111 0.1111-0.0000 ( 2642 PWs) bands (ev): -14.5154 -14.5154 -10.5393 -10.5393 -10.5149 -10.5149 -9.4700 -9.4700 -9.4608 -9.4608 -9.0893 -9.0893 -7.3106 -7.3106 -4.6599 -4.6599 -4.4959 -4.4959 -1.0700 -1.0700 0.8282 0.8282 0.8879 0.8879 5.3759 5.3759 5.8202 5.8202 6.2266 6.2266 9.0791 9.0791 9.2279 9.2279 9.2433 9.2433 9.3406 9.3406 9.7888 9.7888 9.9438 9.9438 12.2444 12.2444 15.7041 15.7041 15.7534 15.7534 17.8765 17.8765 k = 0.1019 0.1019-0.0000 ( 2636 PWs) bands (ev): -14.5183 -14.5183 -10.5412 -10.5412 -10.5206 -10.5206 -9.4704 -9.4704 -9.4629 -9.4629 -9.0889 -9.0889 -7.3167 -7.3167 -4.6229 -4.6229 -4.4833 -4.4833 -1.0771 -1.0771 0.8225 0.8225 0.8739 0.8739 5.4212 5.4212 5.8286 5.8286 6.1784 6.1784 9.1132 9.1132 9.2559 9.2559 9.3029 9.3029 9.3393 9.3393 9.8020 9.8020 9.9421 9.9421 12.1265 12.1265 15.6494 15.6494 15.6861 15.6861 17.8429 17.8429 k = 0.0926 0.0926-0.0000 ( 2638 PWs) bands (ev): -14.5209 -14.5209 -10.5429 -10.5429 -10.5258 -10.5258 -9.4709 -9.4709 -9.4647 -9.4647 -9.0884 -9.0884 -7.3222 -7.3222 -4.5885 -4.5885 -4.4717 -4.4717 -1.0841 -1.0841 0.8171 0.8171 0.8605 0.8605 5.4606 5.4606 5.8389 5.8389 6.1355 6.1355 9.1460 9.1460 9.2682 9.2682 9.3357 9.3357 9.3790 9.3790 9.8140 9.8140 9.9411 9.9411 12.0127 12.0127 15.5976 15.5976 15.6241 15.6241 17.8116 17.8116 k = 0.0833 0.0833-0.0000 ( 2634 PWs) bands (ev): -14.5234 -14.5234 -10.5444 -10.5444 -10.5306 -10.5306 -9.4713 -9.4713 -9.4664 -9.4664 -9.0880 -9.0880 -7.3270 -7.3270 -4.5568 -4.5568 -4.4611 -4.4611 -1.0907 -1.0907 0.8120 0.8120 0.8479 0.8479 5.4934 5.4934 5.8515 5.8515 6.0979 6.0979 9.1771 9.1771 9.2794 9.2794 9.3349 9.3349 9.4509 9.4509 9.8249 9.8249 9.9408 9.9408 11.9036 11.9036 15.5491 15.5491 15.5675 15.5675 17.7827 17.7827 k = 0.0741 0.0741-0.0000 ( 2638 PWs) bands (ev): -14.5256 -14.5256 -10.5459 -10.5459 -10.5349 -10.5349 -9.4717 -9.4717 -9.4678 -9.4678 -9.0877 -9.0877 -7.3312 -7.3312 -4.5279 -4.5279 -4.4515 -4.4515 -1.0969 -1.0969 0.8073 0.8073 0.8361 0.8361 5.5192 5.5192 5.8661 5.8661 6.0656 6.0656 9.2063 9.2063 9.2896 9.2896 9.3340 9.3340 9.5206 9.5206 9.8353 9.8353 9.9411 9.9411 11.7999 11.7999 15.5042 15.5042 15.5166 15.5166 17.7564 17.7564 k = 0.0648 0.0648-0.0000 ( 2633 PWs) bands (ev): -14.5276 -14.5276 -10.5472 -10.5472 -10.5387 -10.5387 -9.4720 -9.4720 -9.4691 -9.4691 -9.0873 -9.0873 -7.3348 -7.3348 -4.5021 -4.5021 -4.4431 -4.4431 -1.1025 -1.1025 0.8029 0.8029 0.8253 0.8253 5.5382 5.5382 5.8825 5.8825 6.0385 6.0385 9.2331 9.2331 9.2986 9.2986 9.3334 9.3334 9.5861 9.5861 9.8457 9.8457 9.9419 9.9419 11.7025 11.7025 15.4635 15.4635 15.4713 15.4713 17.7328 17.7328 k = 0.0556 0.0556-0.0000 ( 2635 PWs) bands (ev): -14.5293 -14.5293 -10.5483 -10.5483 -10.5421 -10.5421 -9.4723 -9.4723 -9.4702 -9.4702 -9.0871 -9.0871 -7.3379 -7.3379 -4.4794 -4.4794 -4.4357 -4.4357 -1.1076 -1.1076 0.7991 0.7991 0.8158 0.8158 5.5513 5.5513 5.8996 5.8996 6.0164 6.0164 9.2572 9.2572 9.3065 9.3065 9.3331 9.3331 9.6454 9.6454 9.8571 9.8571 9.9431 9.9431 11.6126 11.6126 15.4272 15.4272 15.4319 15.4319 17.7120 17.7120 k = 0.0463 0.0463-0.0000 ( 2627 PWs) bands (ev): -14.5308 -14.5308 -10.5492 -10.5492 -10.5449 -10.5449 -9.4726 -9.4726 -9.4711 -9.4711 -9.0868 -9.0868 -7.3404 -7.3404 -4.4599 -4.4599 -4.4294 -4.4294 -1.1121 -1.1121 0.7958 0.7958 0.8074 0.8074 5.5594 5.5594 5.9166 5.9166 5.9988 5.9988 9.2781 9.2781 9.3130 9.3130 9.3332 9.3332 9.6960 9.6960 9.8711 9.8711 9.9445 9.9445 11.5314 11.5314 15.3957 15.3957 15.3984 15.3984 17.6942 17.6942 k = 0.0370 0.0370-0.0000 ( 2623 PWs) bands (ev): -14.5321 -14.5321 -10.5500 -10.5500 -10.5473 -10.5473 -9.4728 -9.4728 -9.4718 -9.4718 -9.0866 -9.0866 -7.3425 -7.3425 -4.4439 -4.4439 -4.4242 -4.4242 -1.1158 -1.1158 0.7930 0.7930 0.8005 0.8005 5.5640 5.5640 5.9321 5.9321 5.9853 5.9853 9.2955 9.2955 9.3181 9.3181 9.3339 9.3339 9.7350 9.7350 9.8888 9.8888 9.9459 9.9459 11.4607 11.4607 15.3694 15.3694 15.3708 15.3708 17.6794 17.6794 k = 0.0278 0.0278-0.0000 ( 2615 PWs) bands (ev): -14.5330 -14.5330 -10.5506 -10.5506 -10.5491 -10.5491 -9.4729 -9.4729 -9.4724 -9.4724 -9.0865 -9.0865 -7.3441 -7.3441 -4.4313 -4.4313 -4.4202 -4.4202 -1.1188 -1.1188 0.7908 0.7908 0.7950 0.7950 5.5662 5.5662 5.9452 5.9452 5.9754 5.9754 9.3090 9.3090 9.3215 9.3215 9.3353 9.3353 9.7615 9.7615 9.9096 9.9096 9.9472 9.9472 11.4024 11.4024 15.3486 15.3486 15.3493 15.3493 17.6679 17.6680 k = 0.0185 0.0185-0.0000 ( 2603 PWs) bands (ev): -14.5337 -14.5337 -10.5511 -10.5511 -10.5504 -10.5504 -9.4730 -9.4730 -9.4728 -9.4728 -9.0863 -9.0863 -7.3452 -7.3452 -4.4222 -4.4222 -4.4173 -4.4173 -1.1210 -1.1210 0.7892 0.7892 0.7911 0.7911 5.5670 5.5670 5.9552 5.9552 5.9686 5.9686 9.3182 9.3182 9.3236 9.3236 9.3374 9.3374 9.7773 9.7773 9.9296 9.9296 9.9482 9.9482 11.3586 11.3586 15.3336 15.3336 15.3338 15.3338 17.6596 17.6596 k = 0.0093 0.0093-0.0000 ( 2601 PWs) bands (ev): -14.5341 -14.5341 -10.5514 -10.5514 -10.5512 -10.5512 -9.4731 -9.4731 -9.4731 -9.4731 -9.0863 -9.0863 -7.3458 -7.3458 -4.4168 -4.4168 -4.4155 -4.4155 -1.1223 -1.1223 0.7882 0.7882 0.7887 0.7887 5.5672 5.5672 5.9614 5.9614 5.9647 5.9647 9.3233 9.3233 9.3245 9.3245 9.3394 9.3394 9.7854 9.7854 9.9439 9.9439 9.9489 9.9489 11.3314 11.3314 15.3245 15.3245 15.3245 15.3245 17.6546 17.6552 k = 0.0000 0.0000 0.0000 ( 2601 PWs) bands (ev): -14.5343 -14.5343 -10.5514 -10.5514 -10.5514 -10.5514 -9.4731 -9.4731 -9.4731 -9.4731 -9.0863 -9.0863 -7.3461 -7.3461 -4.4150 -4.4150 -4.4150 -4.4150 -1.1227 -1.1227 0.7879 0.7879 0.7879 0.7879 5.5672 5.5672 5.9635 5.9635 5.9635 5.9635 9.3248 9.3248 9.3248 9.3248 9.3403 9.3403 9.7878 9.7878 9.9491 9.9491 9.9491 9.9491 11.3221 11.3221 15.3215 15.3215 15.3215 15.3215 17.6528 17.6528 k = 0.0000 0.0000 0.0000 ( 2601 PWs) bands (ev): -14.5343 -14.5343 -10.5514 -10.5514 -10.5514 -10.5514 -9.4731 -9.4731 -9.4731 -9.4731 -9.0863 -9.0863 -7.3461 -7.3461 -4.4150 -4.4150 -4.4150 -4.4150 -1.1227 -1.1227 0.7879 0.7879 0.7879 0.7879 5.5672 5.5672 5.9635 5.9635 5.9635 5.9635 9.3248 9.3248 9.3248 9.3248 9.3403 9.3403 9.7878 9.7878 9.9491 9.9491 9.9491 9.9491 11.3221 11.3221 15.3215 15.3215 15.3215 15.3215 17.6528 17.6528 k = 0.0075 0.0075 0.0075 ( 2601 PWs) bands (ev): -14.5341 -14.5341 -10.5513 -10.5513 -10.5513 -10.5513 -9.4731 -9.4731 -9.4731 -9.4731 -9.0863 -9.0863 -7.3458 -7.3458 -4.4162 -4.4162 -4.4161 -4.4161 -1.1223 -1.1223 0.7882 0.7882 0.7887 0.7887 5.5672 5.5672 5.9612 5.9612 5.9649 5.9649 9.3233 9.3233 9.3246 9.3246 9.3395 9.3395 9.7854 9.7854 9.9439 9.9439 9.9490 9.9490 11.3311 11.3311 15.3244 15.3244 15.3245 15.3245 17.6548 17.6548 k = 0.0149 0.0149 0.0149 ( 2607 PWs) bands (ev): -14.5337 -14.5337 -10.5508 -10.5508 -10.5508 -10.5508 -9.4729 -9.4729 -9.4729 -9.4729 -9.0863 -9.0863 -7.3452 -7.3452 -4.4198 -4.4198 -4.4195 -4.4195 -1.1210 -1.1210 0.7890 0.7890 0.7911 0.7911 5.5669 5.5669 5.9545 5.9545 5.9694 5.9694 9.3186 9.3186 9.3230 9.3230 9.3379 9.3379 9.7775 9.7775 9.9297 9.9297 9.9487 9.9487 11.3577 11.3577 15.3333 15.3333 15.3335 15.3335 17.6606 17.6607 k = 0.0224 0.0224 0.0224 ( 2625 PWs) bands (ev): -14.5330 -14.5330 -10.5499 -10.5499 -10.5499 -10.5499 -9.4727 -9.4727 -9.4726 -9.4726 -9.0865 -9.0865 -7.3441 -7.3441 -4.4257 -4.4257 -4.4252 -4.4252 -1.1189 -1.1189 0.7905 0.7905 0.7951 0.7951 5.5659 5.5659 5.9443 5.9443 5.9769 5.9769 9.3108 9.3108 9.3179 9.3179 9.3377 9.3377 9.7617 9.7617 9.9101 9.9101 9.9483 9.9483 11.4003 11.4003 15.3480 15.3480 15.3485 15.3485 17.6702 17.6703 k = 0.0299 0.0299 0.0299 ( 2619 PWs) bands (ev): -14.5321 -14.5321 -10.5487 -10.5487 -10.5487 -10.5487 -9.4724 -9.4724 -9.4723 -9.4723 -9.0866 -9.0866 -7.3426 -7.3426 -4.4340 -4.4340 -4.4331 -4.4331 -1.1160 -1.1160 0.7924 0.7924 0.8006 0.8006 5.5629 5.5629 5.9317 5.9317 5.9873 5.9873 9.3001 9.3001 9.3085 9.3085 9.3399 9.3399 9.7348 9.7348 9.8905 9.8905 9.9477 9.9477 11.4570 11.4570 15.3684 15.3684 15.3692 15.3692 17.6833 17.6833 k = 0.0373 0.0373 0.0373 ( 2631 PWs) bands (ev): -14.5309 -14.5309 -10.5472 -10.5472 -10.5471 -10.5471 -9.4719 -9.4719 -9.4718 -9.4718 -9.0868 -9.0868 -7.3406 -7.3406 -4.4447 -4.4447 -4.4432 -4.4432 -1.1124 -1.1124 0.7949 0.7949 0.8076 0.8076 5.5563 5.5563 5.9186 5.9186 6.0007 6.0007 9.2866 9.2866 9.2956 9.2956 9.3438 9.3438 9.6947 9.6947 9.8747 9.8747 9.9469 9.9469 11.5257 11.5257 15.3943 15.3943 15.3957 15.3957 17.6993 17.6993 k = 0.0448 0.0448 0.0448 ( 2631 PWs) bands (ev): -14.5295 -14.5295 -10.5454 -10.5454 -10.5453 -10.5453 -9.4714 -9.4714 -9.4712 -9.4712 -9.0870 -9.0870 -7.3382 -7.3382 -4.4575 -4.4575 -4.4555 -4.4555 -1.1081 -1.1081 0.7978 0.7978 0.8160 0.8160 5.5441 5.5441 5.9075 5.9075 6.0170 6.0170 9.2706 9.2706 9.2797 9.2797 9.3490 9.3490 9.6427 9.6427 9.8637 9.8637 9.9459 9.9459 11.6044 11.6044 15.4255 15.4255 15.4276 15.4276 17.7178 17.7180 k = 0.0522 0.0522 0.0522 ( 2632 PWs) bands (ev): -14.5278 -14.5278 -10.5432 -10.5432 -10.5430 -10.5430 -9.4708 -9.4708 -9.4704 -9.4704 -9.0873 -9.0873 -7.3352 -7.3352 -4.4726 -4.4726 -4.4699 -4.4699 -1.1031 -1.1031 0.8011 0.8011 0.8258 0.8258 5.5241 5.5241 5.9008 5.9008 6.0363 6.0363 9.2521 9.2521 9.2612 9.2612 9.3554 9.3554 9.5816 9.5816 9.8562 9.8562 9.9448 9.9448 11.6916 11.6916 15.4619 15.4619 15.4647 15.4647 17.7386 17.7386 k = 0.0597 0.0597 0.0597 ( 2638 PWs) bands (ev): -14.5258 -14.5258 -10.5407 -10.5407 -10.5405 -10.5405 -9.4700 -9.4700 -9.4696 -9.4696 -9.0876 -9.0876 -7.3317 -7.3317 -4.4898 -4.4898 -4.4863 -4.4863 -1.0976 -1.0976 0.8046 0.8046 0.8368 0.8368 5.4946 5.4946 5.9007 5.9007 6.0586 6.0586 9.2315 9.2315 9.2404 9.2404 9.3628 9.3628 9.5140 9.5140 9.8510 9.8510 9.9436 9.9436 11.7856 11.7856 15.5030 15.5030 15.5067 15.5067 17.7612 17.7612 k = 0.0672 0.0672 0.0672 ( 2638 PWs) bands (ev): -14.5236 -14.5236 -10.5378 -10.5378 -10.5376 -10.5376 -9.4692 -9.4692 -9.4686 -9.4686 -9.0880 -9.0880 -7.3277 -7.3277 -4.5091 -4.5091 -4.5047 -4.5047 -1.0916 -1.0916 0.8085 0.8085 0.8489 0.8489 5.4551 5.4551 5.9081 5.9081 6.0837 6.0837 9.2090 9.2090 9.2174 9.2174 9.3712 9.3712 9.4419 9.4419 9.8471 9.8471 9.9422 9.9422 11.8855 11.8855 15.5486 15.5486 15.5534 15.5534 17.7854 17.7854 k = 0.0746 0.0746 0.0746 ( 2638 PWs) bands (ev): -14.5212 -14.5212 -10.5347 -10.5347 -10.5344 -10.5344 -9.4682 -9.4682 -9.4676 -9.4676 -9.0884 -9.0884 -7.3232 -7.3232 -4.5304 -4.5304 -4.5251 -4.5251 -1.0853 -1.0853 0.8124 0.8124 0.8621 0.8621 5.4061 5.4061 5.9229 5.9229 6.1118 6.1118 9.1849 9.1849 9.1927 9.1927 9.3665 9.3665 9.3809 9.3809 9.8440 9.8440 9.9407 9.9407 11.9903 11.9903 15.5985 15.5985 15.6044 15.6044 17.8107 17.8107 k = 0.0821 0.0821 0.0821 ( 2638 PWs) bands (ev): -14.5186 -14.5186 -10.5312 -10.5312 -10.5309 -10.5309 -9.4672 -9.4672 -9.4664 -9.4664 -9.0888 -9.0888 -7.3180 -7.3180 -4.5535 -4.5535 -4.5472 -4.5472 -1.0787 -1.0787 0.8164 0.8164 0.8761 0.8761 5.3486 5.3486 5.9445 5.9445 6.1428 6.1428 9.1595 9.1595 9.1663 9.1663 9.2897 9.2897 9.3911 9.3911 9.8415 9.8415 9.9392 9.9392 12.0993 12.0993 15.6521 15.6521 15.6595 15.6595 17.8368 17.8368 k = 0.0896 0.0896 0.0896 ( 2641 PWs) bands (ev): -14.5157 -14.5157 -10.5275 -10.5275 -10.5271 -10.5271 -9.4660 -9.4660 -9.4650 -9.4650 -9.0893 -9.0893 -7.3122 -7.3122 -4.5785 -4.5785 -4.5712 -4.5712 -1.0719 -1.0719 0.8205 0.8205 0.8908 0.8908 5.2839 5.2839 5.9721 5.9721 6.1766 6.1766 9.1331 9.1331 9.1382 9.1382 9.2119 9.2119 9.4024 9.4024 9.8394 9.8394 9.9375 9.9375 12.2119 12.2119 15.7094 15.7094 15.7183 15.7183 17.8637 17.8637 k = 0.0970 0.0970 0.0970 ( 2641 PWs) bands (ev): -14.5127 -14.5127 -10.5234 -10.5234 -10.5230 -10.5230 -9.4647 -9.4647 -9.4636 -9.4636 -9.0898 -9.0898 -7.3058 -7.3058 -4.6051 -4.6051 -4.5968 -4.5968 -1.0650 -1.0650 0.8243 0.8243 0.9062 0.9062 5.2131 5.2131 6.0049 6.0049 6.2132 6.2132 9.1058 9.1058 9.1059 9.1059 9.1367 9.1367 9.4146 9.4146 9.8376 9.8376 9.9358 9.9358 12.3275 12.3275 15.7698 15.7698 15.7805 15.7805 17.8910 17.8910 k = 0.1045 0.1045 0.1045 ( 2635 PWs) bands (ev): -14.5094 -14.5094 -10.5191 -10.5191 -10.5186 -10.5186 -9.4632 -9.4632 -9.4620 -9.4620 -9.0903 -9.0903 -7.2987 -7.2987 -4.6334 -4.6334 -4.6240 -4.6240 -1.0582 -1.0582 0.8280 0.8280 0.9219 0.9219 5.1373 5.1373 6.0424 6.0424 6.2527 6.2527 9.0465 9.0465 9.0784 9.0784 9.0878 9.0878 9.4278 9.4278 9.8360 9.8360 9.9340 9.9340 12.4457 12.4457 15.8331 15.8331 15.8457 15.8457 17.9187 17.9187 k = 0.1119 0.1119 0.1119 ( 2635 PWs) bands (ev): -14.5060 -14.5060 -10.5144 -10.5144 -10.5139 -10.5139 -9.4616 -9.4616 -9.4603 -9.4603 -9.0909 -9.0909 -7.2908 -7.2908 -4.6632 -4.6632 -4.6528 -4.6528 -1.0515 -1.0515 0.8313 0.8313 0.9379 0.9379 5.0573 5.0573 6.0840 6.0840 6.2949 6.2949 8.9697 8.9697 9.0506 9.0506 9.0562 9.0562 9.4418 9.4418 9.8347 9.8347 9.9323 9.9323 12.5661 12.5661 15.8990 15.8990 15.9137 15.9137 17.9467 17.9467 k = 0.1194 0.1194 0.1194 ( 2647 PWs) bands (ev): -14.5025 -14.5025 -10.5095 -10.5095 -10.5089 -10.5089 -9.4599 -9.4599 -9.4585 -9.4585 -9.0915 -9.0915 -7.2823 -7.2823 -4.6944 -4.6944 -4.6829 -4.6829 -1.0451 -1.0451 0.8343 0.8343 0.9539 0.9539 4.9738 4.9738 6.1296 6.1296 6.3399 6.3399 8.8921 8.8921 9.0230 9.0230 9.0262 9.0262 9.4566 9.4566 9.8335 9.8335 9.9305 9.9305 12.6885 12.6885 15.9672 15.9672 15.9841 15.9841 17.9750 17.9750 k = 0.1269 0.1269 0.1269 ( 2644 PWs) bands (ev): -14.4987 -14.4987 -10.5044 -10.5044 -10.5036 -10.5036 -9.4580 -9.4580 -9.4565 -9.4565 -9.0921 -9.0921 -7.2729 -7.2729 -4.7268 -4.7268 -4.7143 -4.7143 -1.0390 -1.0390 0.8367 0.8367 0.9697 0.9697 4.8873 4.8873 6.1787 6.1787 6.3876 6.3876 8.8153 8.8153 8.9957 8.9957 8.9967 8.9967 9.4723 9.4723 9.8326 9.8326 9.9287 9.9287 12.8125 12.8125 16.0373 16.0373 16.0566 16.0566 18.0035 18.0035 k = 0.1343 0.1343 0.1343 ( 2650 PWs) bands (ev): -14.4949 -14.4949 -10.4990 -10.4990 -10.4981 -10.4981 -9.4560 -9.4560 -9.4544 -9.4544 -9.0927 -9.0927 -7.2627 -7.2627 -4.7605 -4.7605 -4.7470 -4.7470 -1.0334 -1.0334 0.8386 0.8386 0.9852 0.9852 4.7986 4.7986 6.2312 6.2312 6.4380 6.4380 8.7399 8.7399 8.9676 8.9676 8.9691 8.9691 9.4887 9.4887 9.8318 9.8318 9.9270 9.9270 12.9378 12.9378 16.1091 16.1091 16.1310 16.1310 18.0320 18.0320 k = 0.1418 0.1418 0.1418 ( 2650 PWs) bands (ev): -14.4909 -14.4909 -10.4933 -10.4933 -10.4924 -10.4924 -9.4538 -9.4538 -9.4521 -9.4521 -9.0934 -9.0934 -7.2517 -7.2517 -4.7953 -4.7953 -4.7808 -4.7808 -1.0283 -1.0283 0.8398 0.8398 1.0001 1.0001 4.7079 4.7079 6.2869 6.2869 6.4910 6.4910 8.6664 8.6664 8.9392 8.9392 8.9432 8.9432 9.5059 9.5059 9.8313 9.8313 9.9254 9.9254 13.0643 13.0643 16.1822 16.1822 16.2070 16.2070 18.0607 18.0607 k = 0.1493 0.1493 0.1493 ( 2653 PWs) bands (ev): -14.4867 -14.4867 -10.4874 -10.4874 -10.4864 -10.4864 -9.4515 -9.4515 -9.4497 -9.4497 -9.0941 -9.0941 -7.2398 -7.2398 -4.8311 -4.8311 -4.8156 -4.8156 -1.0239 -1.0239 0.8402 0.8402 1.0142 1.0142 4.6156 4.6156 6.3456 6.3456 6.5465 6.5465 8.5952 8.5952 8.9115 8.9115 8.9185 8.9185 9.5239 9.5239 9.8310 9.8310 9.9238 9.9238 13.1915 13.1915 16.2565 16.2565 16.2843 16.2843 18.0893 18.0893 k = 0.1567 0.1567 0.1567 ( 2653 PWs) bands (ev): -14.4825 -14.4825 -10.4813 -10.4813 -10.4802 -10.4802 -9.4490 -9.4490 -9.4471 -9.4471 -9.0948 -9.0948 -7.2270 -7.2270 -4.8678 -4.8678 -4.8513 -4.8513 -1.0201 -1.0201 0.8399 0.8399 1.0274 1.0274 4.5223 4.5223 6.4072 6.4072 6.6046 6.6046 8.5266 8.5266 8.8848 8.8848 8.8949 8.8949 9.5425 9.5425 9.8310 9.8310 9.9224 9.9224 13.3195 13.3195 16.3316 16.3316 16.3625 16.3625 18.1176 18.1176 k = 0.1642 0.1642 0.1642 ( 2659 PWs) bands (ev): -14.4782 -14.4782 -10.4750 -10.4750 -10.4738 -10.4738 -9.4464 -9.4464 -9.4444 -9.4444 -9.0955 -9.0955 -7.2133 -7.2133 -4.9053 -4.9053 -4.8879 -4.8879 -1.0172 -1.0172 0.8387 0.8387 1.0393 1.0393 4.4280 4.4280 6.4716 6.4716 6.6652 6.6652 8.4610 8.4610 8.8592 8.8592 8.8727 8.8727 9.5619 9.5619 9.8313 9.8313 9.9211 9.9211 13.4478 13.4478 16.4072 16.4072 16.4415 16.4415 18.1457 18.1457 k = 0.1716 0.1716 0.1716 ( 2659 PWs) bands (ev): -14.4738 -14.4738 -10.4685 -10.4685 -10.4672 -10.4672 -9.4435 -9.4435 -9.4415 -9.4415 -9.0963 -9.0963 -7.1986 -7.1986 -4.9435 -4.9435 -4.9252 -4.9252 -1.0151 -1.0151 0.8366 0.8366 1.0499 1.0499 4.3332 4.3332 6.5386 6.5386 6.7281 6.7281 8.3986 8.3986 8.8348 8.8348 8.8520 8.8520 9.5818 9.5818 9.8318 9.8318 9.9200 9.9200 13.5764 13.5764 16.4832 16.4832 16.5209 16.5209 18.1732 18.1732 k = 0.1791 0.1791 0.1791 ( 2653 PWs) bands (ev): -14.4694 -14.4694 -10.4619 -10.4619 -10.4604 -10.4604 -9.4405 -9.4405 -9.4384 -9.4384 -9.0970 -9.0970 -7.1830 -7.1830 -4.9824 -4.9824 -4.9632 -4.9632 -1.0140 -1.0140 0.8335 0.8335 1.0589 1.0589 4.2381 4.2381 6.6082 6.6082 6.7934 6.7934 8.3399 8.3399 8.8117 8.8117 8.8330 8.8330 9.6024 9.6024 9.8327 9.8327 9.9191 9.9191 13.7050 13.7050 16.5591 16.5591 16.6004 16.6004 18.1999 18.1999 k = 0.1866 0.1866 0.1866 ( 2650 PWs) bands (ev): -14.4649 -14.4649 -10.4551 -10.4551 -10.4535 -10.4535 -9.4374 -9.4374 -9.4352 -9.4352 -9.0978 -9.0978 -7.1663 -7.1663 -5.0217 -5.0217 -5.0017 -5.0017 -1.0138 -1.0138 0.8294 0.8294 1.0661 1.0661 4.1428 4.1428 6.6802 6.6802 6.8610 6.8610 8.2850 8.2850 8.7901 8.7901 8.8157 8.8157 9.6235 9.6235 9.8339 9.8339 9.9185 9.9185 13.8334 13.8334 16.6346 16.6346 16.6797 16.6797 18.2257 18.2257 k = 0.1940 0.1940 0.1940 ( 2650 PWs) bands (ev): -14.4604 -14.4604 -10.4481 -10.4481 -10.4464 -10.4464 -9.4340 -9.4340 -9.4318 -9.4318 -9.0986 -9.0986 -7.1487 -7.1487 -5.0615 -5.0615 -5.0407 -5.0407 -1.0145 -1.0145 0.8243 0.8243 1.0714 1.0714 4.0476 4.0476 6.7546 6.7546 6.9307 6.9307 8.2343 8.2343 8.7700 8.7700 8.8002 8.8002 9.6451 9.6451 9.8356 9.8356 9.9181 9.9181 13.9613 13.9613 16.7094 16.7094 16.7584 16.7584 18.2504 18.2504 k = 0.2015 0.2015 0.2015 ( 2653 PWs) bands (ev): -14.4558 -14.4558 -10.4410 -10.4410 -10.4392 -10.4392 -9.4305 -9.4305 -9.4283 -9.4283 -9.0994 -9.0994 -7.1301 -7.1301 -5.1016 -5.1016 -5.0801 -5.0801 -1.0164 -1.0164 0.8182 0.8182 1.0747 1.0747 3.9526 3.9526 6.8312 6.8312 7.0026 7.0026 8.1879 8.1879 8.7515 8.7515 8.7866 8.7866 9.6672 9.6672 9.8376 9.8376 9.9181 9.9181 14.0886 14.0886 16.7831 16.7831 16.8361 16.8361 18.2736 18.2736 k = 0.2090 0.2090 0.2090 ( 2647 PWs) bands (ev): -14.4513 -14.4513 -10.4338 -10.4338 -10.4318 -10.4318 -9.4268 -9.4268 -9.4246 -9.4246 -9.1003 -9.1003 -7.1105 -7.1105 -5.1420 -5.1420 -5.1198 -5.1198 -1.0192 -1.0192 0.8111 0.8111 1.0757 1.0757 3.8580 3.8580 6.9099 6.9099 7.0765 7.0765 8.1462 8.1462 8.7347 8.7347 8.7749 8.7749 9.6898 9.6898 9.8401 9.8401 9.9184 9.9184 14.2151 14.2151 16.8551 16.8551 16.9122 16.9122 18.2951 18.2951 k = 0.2164 0.2164 0.2164 ( 2641 PWs) bands (ev): -14.4467 -14.4467 -10.4265 -10.4265 -10.4244 -10.4244 -9.4229 -9.4229 -9.4207 -9.4207 -9.1011 -9.1011 -7.0899 -7.0899 -5.1825 -5.1825 -5.1597 -5.1597 -1.0231 -1.0231 0.8030 0.8030 1.0745 1.0745 3.7639 3.7639 6.9906 6.9906 7.1523 7.1523 8.1092 8.1092 8.7196 8.7196 8.7651 8.7651 9.7127 9.7127 9.8431 9.8431 9.9190 9.9190 14.3403 14.3403 16.9250 16.9250 16.9860 16.9860 18.3148 18.3148 k = 0.2239 0.2239 0.2239 ( 2635 PWs) bands (ev): -14.4422 -14.4422 -10.4191 -10.4191 -10.4169 -10.4169 -9.4188 -9.4188 -9.4166 -9.4166 -9.1020 -9.1020 -7.0682 -7.0682 -5.2232 -5.2232 -5.1998 -5.1998 -1.0281 -1.0281 0.7938 0.7938 1.0709 1.0709 3.6703 3.6703 7.0732 7.0732 7.2300 7.2300 8.0771 8.0771 8.7061 8.7061 8.7573 8.7573 9.7360 9.7360 9.8465 9.8465 9.9201 9.9201 14.4641 14.4641 16.9919 16.9919 17.0569 17.0569 18.3324 18.3324 k = 0.2313 0.2313 0.2313 ( 2641 PWs) bands (ev): -14.4376 -14.4376 -10.4117 -10.4117 -10.4094 -10.4094 -9.4145 -9.4145 -9.4124 -9.4124 -9.1029 -9.1029 -7.0456 -7.0456 -5.2639 -5.2639 -5.2399 -5.2399 -1.0341 -1.0341 0.7837 0.7837 1.0650 1.0650 3.5774 3.5774 7.1575 7.1575 7.3094 7.3094 8.0501 8.0501 8.6944 8.6944 8.7514 8.7514 9.7596 9.7596 9.8505 9.8505 9.9217 9.9217 14.5861 14.5861 17.0551 17.0551 17.1238 17.1238 18.3478 18.3478 k = 0.2388 0.2388 0.2388 ( 2641 PWs) bands (ev): -14.4331 -14.4331 -10.4042 -10.4042 -10.4018 -10.4018 -9.4101 -9.4101 -9.4080 -9.4080 -9.1038 -9.1038 -7.0221 -7.0221 -5.3045 -5.3045 -5.2800 -5.2800 -1.0412 -1.0412 0.7726 0.7726 1.0566 1.0566 3.4853 3.4853 7.2435 7.2435 7.3904 7.3904 8.0281 8.0281 8.6845 8.6845 8.7474 8.7474 9.7835 9.7835 9.8551 9.8551 9.9237 9.9237 14.7060 14.7060 17.1137 17.1137 17.1856 17.1856 18.3611 18.3611 k = 0.2463 0.2463 0.2463 ( 2629 PWs) bands (ev): -14.4287 -14.4287 -10.3967 -10.3967 -10.3941 -10.3941 -9.4055 -9.4055 -9.4034 -9.4034 -9.1047 -9.1047 -6.9975 -6.9975 -5.3450 -5.3450 -5.3200 -5.3200 -1.0493 -1.0493 0.7606 0.7606 1.0458 1.0458 3.3940 3.3940 7.3310 7.3310 7.4729 7.4729 8.0113 8.0113 8.6762 8.6762 8.7452 8.7452 9.8075 9.8075 9.8602 9.8602 9.9262 9.9262 14.8234 14.8234 17.1665 17.1665 17.2408 17.2408 18.3724 18.3724 k = 0.2537 0.2537 0.2537 ( 2632 PWs) bands (ev): -14.4242 -14.4242 -10.3891 -10.3891 -10.3865 -10.3865 -9.4007 -9.4007 -9.3986 -9.3986 -9.1056 -9.1056 -6.9721 -6.9721 -5.3853 -5.3853 -5.3599 -5.3599 -1.0583 -1.0583 0.7478 0.7478 1.0327 1.0327 3.3037 3.3037 7.4198 7.4198 7.5569 7.5569 7.9997 7.9997 8.6696 8.6696 8.7447 8.7447 9.8316 9.8316 9.8661 9.8661 9.9293 9.9293 14.9378 14.9378 17.2123 17.2123 17.2880 17.2880 18.3820 18.3820 k = 0.2612 0.2612 0.2612 ( 2644 PWs) bands (ev): -14.4199 -14.4199 -10.3816 -10.3816 -10.3789 -10.3789 -9.3957 -9.3957 -9.3937 -9.3937 -9.1065 -9.1065 -6.9457 -6.9457 -5.4253 -5.4253 -5.3995 -5.3995 -1.0683 -1.0683 0.7342 0.7342 1.0173 1.0173 3.2142 3.2142 7.5099 7.5099 7.6421 7.6421 7.9931 7.9931 8.6646 8.6646 8.7459 8.7459 9.8557 9.8557 9.8727 9.8727 9.9330 9.9330 15.0487 15.0487 17.2499 17.2499 17.3252 17.3252 18.3905 18.3905 k = 0.2687 0.2687 0.2687 ( 2635 PWs) bands (ev): -14.4156 -14.4156 -10.3742 -10.3742 -10.3714 -10.3714 -9.3906 -9.3906 -9.3887 -9.3887 -9.1075 -9.1075 -6.9185 -6.9185 -5.4649 -5.4649 -5.4388 -5.4388 -1.0792 -1.0792 0.7199 0.7199 0.9998 0.9998 3.1258 3.1258 7.6010 7.6010 7.7284 7.7284 7.9914 7.9914 8.6613 8.6613 8.7487 8.7487 9.8773 9.8773 9.8825 9.8825 9.9374 9.9374 15.1556 15.1556 17.2778 17.2778 17.3508 17.3508 18.3985 18.3985 k = 0.2761 0.2761 0.2761 ( 2641 PWs) bands (ev): -14.4114 -14.4114 -10.3667 -10.3667 -10.3639 -10.3639 -9.3854 -9.3854 -9.3835 -9.3835 -9.1084 -9.1084 -6.8905 -6.8905 -5.5042 -5.5042 -5.4777 -5.4777 -1.0909 -1.0909 0.7049 0.7049 0.9802 0.9802 3.0385 3.0385 7.6930 7.6930 7.8157 7.8157 7.9947 7.9947 8.6595 8.6595 8.7530 8.7530 9.8868 9.8868 9.9052 9.9052 9.9424 9.9424 15.2578 15.2578 17.2950 17.2950 17.3632 17.3632 18.4065 18.4065 k = 0.2836 0.2836 0.2836 ( 2647 PWs) bands (ev): -14.4073 -14.4073 -10.3594 -10.3594 -10.3565 -10.3565 -9.3800 -9.3800 -9.3781 -9.3781 -9.1094 -9.1094 -6.8618 -6.8618 -5.5429 -5.5429 -5.5161 -5.5161 -1.1034 -1.1034 0.6893 0.6893 0.9587 0.9587 2.9524 2.9524 7.7857 7.7857 7.9038 7.9038 8.0025 8.0025 8.6592 8.6592 8.7586 8.7586 9.8955 9.8955 9.9293 9.9293 9.9481 9.9481 15.3547 15.3547 17.3006 17.3006 17.3617 17.3617 18.4153 18.4153 k = 0.2910 0.2910 0.2910 ( 2647 PWs) bands (ev): -14.4032 -14.4032 -10.3521 -10.3521 -10.3492 -10.3492 -9.3744 -9.3744 -9.3726 -9.3726 -9.1103 -9.1103 -6.8324 -6.8324 -5.5812 -5.5812 -5.5540 -5.5540 -1.1166 -1.1166 0.6733 0.6733 0.9355 0.9355 2.8675 2.8675 7.8789 7.8789 7.9926 7.9926 8.0148 8.0148 8.6605 8.6605 8.7655 8.7655 9.9048 9.9048 9.9535 9.9535 9.9546 9.9546 15.4455 15.4455 17.2941 17.2941 17.3461 17.3461 18.4252 18.4252 k = 0.2985 0.2985 0.2985 ( 2653 PWs) bands (ev): -14.3993 -14.3993 -10.3450 -10.3450 -10.3420 -10.3420 -9.3687 -9.3687 -9.3670 -9.3670 -9.1113 -9.1113 -6.8024 -6.8024 -5.6188 -5.6188 -5.5914 -5.5914 -1.1305 -1.1305 0.6568 0.6568 0.9108 0.9108 2.7840 2.7840 7.9724 7.9724 8.0313 8.0313 8.0818 8.0818 8.6632 8.6632 8.7735 8.7735 9.9148 9.9148 9.9619 9.9619 9.9775 9.9775 15.5297 15.5297 17.2755 17.2755 17.3168 17.3168 18.4368 18.4368 k = 0.3060 0.3060 0.3060 ( 2647 PWs) bands (ev): -14.3954 -14.3954 -10.3379 -10.3379 -10.3350 -10.3350 -9.3630 -9.3630 -9.3613 -9.3613 -9.1123 -9.1123 -6.7718 -6.7718 -5.6557 -5.6557 -5.6281 -5.6281 -1.1450 -1.1450 0.6399 0.6399 0.8847 0.8847 2.7018 2.7018 8.0515 8.0515 8.0660 8.0660 8.1712 8.1712 8.6673 8.6673 8.7825 8.7825 9.9257 9.9257 9.9700 9.9700 10.0012 10.0012 15.6063 15.6063 17.2455 17.2455 17.2750 17.2750 18.4508 18.4508 k = 0.3134 0.3134 0.3134 ( 2644 PWs) bands (ev): -14.3917 -14.3917 -10.3310 -10.3310 -10.3281 -10.3281 -9.3571 -9.3571 -9.3555 -9.3555 -9.1133 -9.1133 -6.7408 -6.7408 -5.6919 -5.6919 -5.6641 -5.6641 -1.1600 -1.1600 0.6228 0.6228 0.8575 0.8575 2.6212 2.6212 8.0754 8.0754 8.1591 8.1591 8.2607 8.2607 8.6730 8.6730 8.7923 8.7923 9.9373 9.9373 9.9790 9.9790 10.0247 10.0247 15.6748 15.6748 17.2048 17.2048 17.2222 17.2222 18.4678 18.4678 k = 0.3209 0.3209 0.3209 ( 2638 PWs) bands (ev): -14.3881 -14.3881 -10.3242 -10.3242 -10.3213 -10.3213 -9.3511 -9.3511 -9.3496 -9.3496 -9.1143 -9.1143 -6.7094 -6.7094 -5.7273 -5.7273 -5.6993 -5.6993 -1.1754 -1.1754 0.6056 0.6056 0.8293 0.8293 2.5422 2.5422 8.1025 8.1025 8.2515 8.2515 8.3500 8.3500 8.6805 8.6805 8.8030 8.8030 9.9497 9.9497 9.9889 9.9889 10.0479 10.0479 15.7346 15.7346 17.1546 17.1546 17.1601 17.1601 18.4889 18.4889 k = 0.3284 0.3284 0.3284 ( 2644 PWs) bands (ev): -14.3846 -14.3846 -10.3177 -10.3177 -10.3148 -10.3148 -9.3451 -9.3451 -9.3437 -9.3437 -9.1153 -9.1153 -6.6778 -6.6778 -5.7618 -5.7618 -5.7336 -5.7336 -1.1912 -1.1912 0.5882 0.5882 0.8004 0.8004 2.4650 2.4650 8.1323 8.1323 8.3424 8.3424 8.4389 8.4389 8.6900 8.6900 8.8142 8.8142 9.9630 9.9630 9.9997 9.9997 10.0707 10.0707 15.7853 15.7853 17.0902 17.0902 17.0961 17.0961 18.5148 18.5148 k = 0.3358 0.3358 0.3358 ( 2644 PWs) bands (ev): -14.3812 -14.3812 -10.3113 -10.3113 -10.3085 -10.3085 -9.3391 -9.3391 -9.3377 -9.3377 -9.1163 -9.1163 -6.6460 -6.6460 -5.7954 -5.7954 -5.7671 -5.7671 -1.2072 -1.2072 0.5709 0.5709 0.7709 0.7709 2.3896 2.3896 8.1645 8.1645 8.4307 8.4307 8.5268 8.5268 8.7025 8.7025 8.8261 8.8261 9.9770 9.9770 10.0114 10.0114 10.0930 10.0930 15.8265 15.8265 17.0140 17.0140 17.0307 17.0307 18.5462 18.5462 k = 0.3433 0.3433 0.3433 ( 2644 PWs) bands (ev): -14.3779 -14.3779 -10.3051 -10.3051 -10.3023 -10.3023 -9.3330 -9.3330 -9.3317 -9.3317 -9.1172 -9.1172 -6.6142 -6.6142 -5.8281 -5.8281 -5.7996 -5.7996 -1.2234 -1.2234 0.5536 0.5536 0.7412 0.7412 2.3163 2.3163 8.1986 8.1986 8.5142 8.5142 8.6135 8.6135 8.7198 8.7198 8.8386 8.8386 9.9920 9.9920 10.0241 10.0241 10.1148 10.1148 15.8583 15.8583 16.9330 16.9330 16.9596 16.9596 18.5833 18.5833 k = 0.3507 0.3507 0.3507 ( 2644 PWs) bands (ev): -14.3748 -14.3748 -10.2991 -10.2991 -10.2964 -10.2964 -9.3269 -9.3269 -9.3257 -9.3257 -9.1182 -9.1182 -6.5825 -6.5825 -5.8597 -5.8597 -5.8310 -5.8310 -1.2398 -1.2398 0.5366 0.5366 0.7113 0.7113 2.2451 2.2451 8.2341 8.2341 8.5879 8.5879 8.6981 8.6981 8.7467 8.7467 8.8522 8.8522 10.0077 10.0077 10.0378 10.0378 10.1361 10.1361 15.8808 15.8808 16.8483 16.8483 16.8840 16.8840 18.6263 18.6263 k = 0.3582 0.3582 0.3582 ( 2650 PWs) bands (ev): -14.3718 -14.3718 -10.2933 -10.2933 -10.2908 -10.2908 -9.3209 -9.3209 -9.3197 -9.3197 -9.1192 -9.1192 -6.5509 -6.5509 -5.8902 -5.8902 -5.8614 -5.8614 -1.2561 -1.2561 0.5197 0.5197 0.6815 0.6815 2.1763 2.1763 8.2705 8.2705 8.6439 8.6439 8.7781 8.7781 8.7907 8.7907 8.8689 8.8689 10.0243 10.0243 10.0526 10.0526 10.1567 10.1567 15.8945 15.8945 16.7610 16.7610 16.8049 16.8049 18.6750 18.6750 k = 0.3657 0.3657 0.3657 ( 2641 PWs) bands (ev): -14.3689 -14.3689 -10.2878 -10.2878 -10.2854 -10.2854 -9.3149 -9.3149 -9.3138 -9.3138 -9.1201 -9.1201 -6.5198 -6.5198 -5.9195 -5.9195 -5.8906 -5.8906 -1.2724 -1.2724 0.5033 0.5033 0.6519 0.6519 2.1098 2.1098 8.3073 8.3073 8.6803 8.6803 8.8416 8.8416 8.8534 8.8534 8.9001 8.9001 10.0418 10.0418 10.0683 10.0683 10.1766 10.1766 15.9001 15.9001 16.6722 16.6722 16.7234 16.7234 18.7289 18.7289 k = 0.3731 0.3731 0.3731 ( 2635 PWs) bands (ev): -14.3662 -14.3662 -10.2825 -10.2825 -10.2803 -10.2803 -9.3090 -9.3090 -9.3080 -9.3080 -9.1210 -9.1210 -6.4891 -6.4891 -5.9476 -5.9476 -5.9187 -5.9187 -1.2885 -1.2885 0.4872 0.4872 0.6228 0.6228 2.0460 2.0460 8.3439 8.3439 8.7052 8.7052 8.8709 8.8709 8.9264 8.9264 8.9631 8.9631 10.0601 10.0601 10.0850 10.0850 10.1959 10.1959 15.8982 15.8982 16.5828 16.5828 16.6405 16.6405 18.7873 18.7873 k = 0.3806 0.3806 0.3806 ( 2635 PWs) bands (ev): -14.3636 -14.3636 -10.2774 -10.2774 -10.2754 -10.2754 -9.3032 -9.3032 -9.3023 -9.3023 -9.1219 -9.1219 -6.4591 -6.4591 -5.9744 -5.9744 -5.9455 -5.9455 -1.3044 -1.3044 0.4716 0.4716 0.5944 0.5944 1.9850 1.9850 8.3797 8.3797 8.7256 8.7256 8.8865 8.8865 9.0026 9.0026 9.0368 9.0368 10.0792 10.0792 10.1028 10.1028 10.2143 10.2143 15.8898 15.8898 16.4936 16.4936 16.5569 16.5569 18.8494 18.8494 k = 0.3881 0.3881 0.3881 ( 2647 PWs) bands (ev): -14.3612 -14.3612 -10.2727 -10.2727 -10.2708 -10.2708 -9.2975 -9.2975 -9.2967 -9.2967 -9.1228 -9.1228 -6.4299 -6.4299 -5.9999 -5.9999 -5.9710 -5.9710 -1.3199 -1.3199 0.4566 0.4566 0.5667 0.5667 1.9268 1.9268 8.4142 8.4142 8.7445 8.7445 8.8991 8.8991 9.0784 9.0784 9.1102 9.1102 10.0992 10.0992 10.1215 10.1215 10.2319 10.2319 15.8758 15.8758 16.4056 16.4056 16.4735 16.4735 18.9141 18.9141 k = 0.3955 0.3955 0.3955 ( 2641 PWs) bands (ev): -14.3589 -14.3589 -10.2682 -10.2682 -10.2665 -10.2665 -9.2920 -9.2920 -9.2913 -9.2913 -9.1236 -9.1236 -6.4016 -6.4016 -6.0240 -6.0240 -5.9951 -5.9951 -1.3350 -1.3350 0.4423 0.4423 0.5399 0.5399 1.8716 1.8716 8.4467 8.4467 8.7634 8.7634 8.9104 8.9104 9.1521 9.1521 9.1810 9.1810 10.1199 10.1199 10.1411 10.1411 10.2487 10.2487 15.8570 15.8570 16.3195 16.3195 16.3912 16.3912 18.9805 18.9805 k = 0.4030 0.4030 0.4030 ( 2641 PWs) bands (ev): -14.3567 -14.3567 -10.2640 -10.2640 -10.2624 -10.2624 -9.2868 -9.2868 -9.2861 -9.2861 -9.1244 -9.1244 -6.3745 -6.3745 -6.0467 -6.0467 -6.0178 -6.0178 -1.3495 -1.3495 0.4286 0.4286 0.5143 0.5143 1.8197 1.8197 8.4768 8.4768 8.7830 8.7830 8.9207 8.9207 9.2226 9.2226 9.2484 9.2484 10.1414 10.1414 10.1616 10.1616 10.2645 10.2645 15.8342 15.8342 16.2363 16.2363 16.3105 16.3105 19.0475 19.0475 k = 0.4104 0.4104 0.4104 ( 2632 PWs) bands (ev): -14.3547 -14.3547 -10.2601 -10.2601 -10.2587 -10.2587 -9.2817 -9.2817 -9.2812 -9.2812 -9.1251 -9.1251 -6.3486 -6.3486 -6.0678 -6.0678 -6.0390 -6.0390 -1.3634 -1.3634 0.4157 0.4157 0.4899 0.4899 1.7711 1.7711 8.5042 8.5042 8.8033 8.8033 8.9303 8.9303 9.2892 9.2892 9.3118 9.3118 10.1634 10.1634 10.1829 10.1829 10.2794 10.2794 15.8083 15.8083 16.1568 16.1568 16.2323 16.2323 19.1141 19.1141 k = 0.4179 0.4179 0.4179 ( 2632 PWs) bands (ev): -14.3529 -14.3529 -10.2564 -10.2564 -10.2553 -10.2553 -9.2769 -9.2769 -9.2765 -9.2765 -9.1258 -9.1258 -6.3242 -6.3242 -6.0874 -6.0874 -6.0588 -6.0588 -1.3767 -1.3767 0.4036 0.4036 0.4669 0.4669 1.7258 1.7258 8.5285 8.5285 8.8245 8.8245 8.9392 8.9392 9.3515 9.3515 9.3707 9.3707 10.1860 10.1860 10.2047 10.2047 10.2932 10.2932 15.7798 15.7798 16.0819 16.0819 16.1572 16.1572 19.1791 19.1791 k = 0.4254 0.4254 0.4254 ( 2620 PWs) bands (ev): -14.3512 -14.3512 -10.2531 -10.2531 -10.2521 -10.2521 -9.2725 -9.2725 -9.2720 -9.2720 -9.1265 -9.1265 -6.3014 -6.3014 -6.1053 -6.1053 -6.0770 -6.0770 -1.3891 -1.3891 0.3924 0.3924 0.4454 0.4454 1.6842 1.6842 8.5499 8.5499 8.8461 8.8461 8.9473 8.9473 9.4088 9.4088 9.4249 9.4249 10.2088 10.2088 10.2268 10.2268 10.3061 10.3061 15.7493 15.7493 16.0126 16.0126 16.0859 16.0859 19.2418 19.2418 k = 0.4328 0.4328 0.4328 ( 2614 PWs) bands (ev): -14.3497 -14.3497 -10.2501 -10.2501 -10.2493 -10.2493 -9.2683 -9.2683 -9.2680 -9.2680 -9.1271 -9.1271 -6.2805 -6.2805 -6.1214 -6.1214 -6.0936 -6.0936 -1.4006 -1.4006 0.3820 0.3820 0.4256 0.4256 1.6462 1.6462 8.5682 8.5682 8.8679 8.8679 8.9547 8.9547 9.4609 9.4609 9.4740 9.4740 10.2315 10.2315 10.2490 10.2490 10.3178 10.3178 15.7172 15.7172 15.9499 15.9499 16.0191 16.0191 19.3011 19.3011 k = 0.4403 0.4403 0.4403 ( 2608 PWs) bands (ev): -14.3483 -14.3483 -10.2474 -10.2474 -10.2467 -10.2467 -9.2645 -9.2645 -9.2642 -9.2642 -9.1277 -9.1277 -6.2616 -6.2616 -6.1356 -6.1356 -6.1085 -6.1085 -1.4112 -1.4112 0.3727 0.3727 0.4075 0.4075 1.6119 1.6119 8.5838 8.5838 8.8893 8.8893 8.9614 8.9614 9.5075 9.5075 9.5178 9.5178 10.2539 10.2539 10.2708 10.2708 10.3285 10.3285 15.6839 15.6839 15.8944 15.8944 15.9573 15.9573 19.3562 19.3562 k = 0.4478 0.4478 0.4478 ( 2602 PWs) bands (ev): -14.3471 -14.3471 -10.2450 -10.2450 -10.2444 -10.2444 -9.2611 -9.2611 -9.2608 -9.2608 -9.1282 -9.1282 -6.2451 -6.2451 -6.1478 -6.1478 -6.1218 -6.1218 -1.4207 -1.4207 0.3644 0.3644 0.3913 0.3913 1.5815 1.5815 8.5968 8.5968 8.9097 8.9097 8.9673 8.9673 9.5485 9.5485 9.5564 9.5564 10.2754 10.2754 10.2918 10.2918 10.3380 10.3380 15.6501 15.6501 15.8468 15.8468 15.9012 15.9012 19.4065 19.4065 k = 0.4552 0.4552 0.4552 ( 2608 PWs) bands (ev): -14.3460 -14.3460 -10.2429 -10.2429 -10.2425 -10.2425 -9.2580 -9.2580 -9.2579 -9.2579 -9.1286 -9.1286 -6.2314 -6.2314 -6.1576 -6.1576 -6.1334 -6.1334 -1.4292 -1.4292 0.3571 0.3571 0.3770 0.3770 1.5550 1.5550 8.6076 8.6076 8.9285 8.9285 8.9724 8.9724 9.5838 9.5838 9.5896 9.5896 10.2955 10.2955 10.3114 10.3114 10.3465 10.3465 15.6170 15.6170 15.8071 15.8071 15.8512 15.8512 19.4513 19.4513 k = 0.4627 0.4627 0.4627 ( 2593 PWs) bands (ev): -14.3451 -14.3451 -10.2411 -10.2411 -10.2408 -10.2408 -9.2554 -9.2554 -9.2553 -9.2553 -9.1290 -9.1290 -6.2209 -6.2209 -6.1646 -6.1646 -6.1432 -6.1432 -1.4364 -1.4364 0.3508 0.3508 0.3648 0.3648 1.5324 1.5324 8.6163 8.6163 8.9453 8.9453 8.9767 8.9767 9.6135 9.6135 9.6174 9.6174 10.3136 10.3136 10.3292 10.3292 10.3539 10.3539 15.5859 15.5859 15.7749 15.7749 15.8080 15.8080 19.4901 19.4901 k = 0.4701 0.4701 0.4701 ( 2605 PWs) bands (ev): -14.3444 -14.3444 -10.2397 -10.2397 -10.2395 -10.2395 -9.2533 -9.2533 -9.2532 -9.2532 -9.1293 -9.1293 -6.2142 -6.2142 -6.1683 -6.1683 -6.1513 -6.1513 -1.4424 -1.4424 0.3457 0.3457 0.3547 0.3547 1.5139 1.5139 8.6232 8.6232 8.9597 8.9597 8.9803 8.9803 9.6375 9.6375 9.6400 9.6400 10.3290 10.3290 10.3447 10.3447 10.3603 10.3603 15.5582 15.5582 15.7494 15.7494 15.7720 15.7720 19.5225 19.5225 k = 0.4776 0.4776 0.4776 ( 2608 PWs) bands (ev): -14.3438 -14.3438 -10.2386 -10.2386 -10.2384 -10.2384 -9.2516 -9.2516 -9.2516 -9.2516 -9.1295 -9.1295 -6.2113 -6.2113 -6.1689 -6.1689 -6.1576 -6.1576 -1.4472 -1.4472 0.3417 0.3417 0.3468 0.3468 1.4995 1.4995 8.6284 8.6284 8.9713 8.9713 8.9830 8.9830 9.6560 9.6560 9.6574 9.6574 10.3412 10.3412 10.3572 10.3572 10.3657 10.3657 15.5353 15.5353 15.7303 15.7303 15.7435 15.7435 19.5479 19.5479 k = 0.4851 0.4851 0.4851 ( 2608 PWs) bands (ev): -14.3434 -14.3434 -10.2377 -10.2377 -10.2377 -10.2377 -9.2504 -9.2504 -9.2504 -9.2504 -9.1297 -9.1297 -6.2108 -6.2108 -6.1677 -6.1677 -6.1622 -6.1622 -1.4506 -1.4506 0.3388 0.3388 0.3411 0.3411 1.4891 1.4891 8.6320 8.6320 8.9797 8.9797 8.9850 8.9850 9.6692 9.6692 9.6698 9.6698 10.3497 10.3497 10.3666 10.3666 10.3701 10.3701 15.5182 15.5182 15.7169 15.7169 15.7230 15.7230 19.5664 19.5664 k = 0.4925 0.4925 0.4925 ( 2608 PWs) bands (ev): -14.3432 -14.3432 -10.2373 -10.2373 -10.2373 -10.2373 -9.2496 -9.2496 -9.2496 -9.2496 -9.1298 -9.1298 -6.2111 -6.2111 -6.1663 -6.1663 -6.1649 -6.1649 -1.4526 -1.4526 0.3371 0.3371 0.3377 0.3377 1.4829 1.4829 8.6341 8.6341 8.9848 8.9848 8.9862 8.9862 9.6770 9.6770 9.6772 9.6772 10.3546 10.3546 10.3723 10.3723 10.3731 10.3731 15.5076 15.5076 15.7090 15.7090 15.7105 15.7105 19.5775 19.5775 k = 0.5000 0.5000 0.5000 ( 2608 PWs) bands (ev): -14.3431 -14.3431 -10.2371 -10.2371 -10.2371 -10.2371 -9.2494 -9.2494 -9.2494 -9.2494 -9.1298 -9.1298 -6.2113 -6.2113 -6.1658 -6.1658 -6.1658 -6.1658 -1.4533 -1.4533 0.3365 0.3365 0.3365 0.3365 1.4809 1.4809 8.6348 8.6348 8.9866 8.9866 8.9866 8.9866 9.6796 9.6796 9.6796 9.6796 10.3561 10.3561 10.3742 10.3742 10.3742 10.3742 15.5041 15.5041 15.7064 15.7064 15.7064 15.7064 19.5812 19.5812 k = 0.5000 0.5000 0.5000 ( 2608 PWs) bands (ev): -14.3431 -14.3431 -10.2371 -10.2371 -10.2371 -10.2371 -9.2494 -9.2494 -9.2494 -9.2494 -9.1298 -9.1298 -6.2113 -6.2113 -6.1658 -6.1658 -6.1658 -6.1658 -1.4533 -1.4533 0.3365 0.3365 0.3365 0.3365 1.4809 1.4809 8.6348 8.6348 8.9866 8.9866 8.9866 8.9866 9.6796 9.6796 9.6796 9.6796 10.3561 10.3561 10.3742 10.3742 10.3742 10.3742 15.5041 15.5041 15.7064 15.7064 15.7064 15.7064 19.5812 19.5812 k = 0.4907 0.5000 0.4907 ( 2608 PWs) bands (ev): -14.3432 -14.3432 -10.2373 -10.2373 -10.2372 -10.2372 -9.2498 -9.2498 -9.2495 -9.2495 -9.1298 -9.1298 -6.2111 -6.2111 -6.1663 -6.1663 -6.1649 -6.1649 -1.4526 -1.4526 0.3371 0.3371 0.3377 0.3377 1.4830 1.4830 8.6341 8.6341 8.9848 8.9848 8.9862 8.9862 9.6758 9.6758 9.6783 9.6783 10.3545 10.3545 10.3721 10.3721 10.3732 10.3732 15.5077 15.5077 15.7091 15.7091 15.7106 15.7106 19.5774 19.5774 k = 0.4815 0.5000 0.4815 ( 2608 PWs) bands (ev): -14.3434 -14.3434 -10.2381 -10.2381 -10.2374 -10.2374 -9.2509 -9.2509 -9.2499 -9.2499 -9.1297 -9.1297 -6.2107 -6.2107 -6.1678 -6.1678 -6.1621 -6.1621 -1.4505 -1.4505 0.3390 0.3390 0.3411 0.3411 1.4894 1.4894 8.6319 8.6319 8.9795 8.9795 8.9849 8.9849 9.6641 9.6641 9.6744 9.6744 10.3494 10.3494 10.3660 10.3660 10.3704 10.3704 15.5186 15.5186 15.7175 15.7175 15.7231 15.7231 19.5660 19.5660 k = 0.4722 0.5000 0.4722 ( 2608 PWs) bands (ev): -14.3438 -14.3438 -10.2393 -10.2393 -10.2378 -10.2378 -9.2528 -9.2528 -9.2505 -9.2505 -9.1295 -9.1295 -6.2106 -6.2106 -6.1703 -6.1703 -6.1568 -6.1568 -1.4470 -1.4470 0.3421 0.3421 0.3468 0.3468 1.5000 1.5000 8.6282 8.6282 8.9709 8.9709 8.9829 8.9829 9.6445 9.6445 9.6679 9.6679 10.3402 10.3402 10.3562 10.3562 10.3665 10.3665 15.5362 15.5362 15.7315 15.7315 15.7438 15.7438 19.5472 19.5472 k = 0.4630 0.5000 0.4630 ( 2604 PWs) bands (ev): -14.3444 -14.3444 -10.2410 -10.2410 -10.2383 -10.2383 -9.2554 -9.2554 -9.2513 -9.2513 -9.1293 -9.1293 -6.2116 -6.2116 -6.1736 -6.1736 -6.1485 -6.1485 -1.4421 -1.4421 0.3464 0.3464 0.3548 0.3548 1.5148 1.5148 8.6228 8.6228 8.9590 8.9590 8.9801 8.9801 9.6171 9.6171 9.6587 9.6587 10.3268 10.3268 10.3428 10.3428 10.3619 10.3619 15.5602 15.5602 15.7513 15.7513 15.7726 15.7726 19.5214 19.5214 k = 0.4537 0.5000 0.4537 ( 2594 PWs) bands (ev): -14.3452 -14.3452 -10.2432 -10.2432 -10.2390 -10.2390 -9.2587 -9.2587 -9.2523 -9.2523 -9.1289 -9.1289 -6.2141 -6.2141 -6.1774 -6.1774 -6.1370 -6.1370 -1.4360 -1.4360 0.3518 0.3518 0.3649 0.3649 1.5338 1.5338 8.6157 8.6157 8.9443 8.9443 8.9765 8.9765 9.5816 9.5816 9.6471 9.6471 10.3097 10.3097 10.3264 10.3264 10.3566 10.3566 15.5895 15.5895 15.7773 15.7773 15.8092 15.8092 19.4889 19.4889 k = 0.4444 0.5000 0.4444 ( 2602 PWs) bands (ev): -14.3461 -14.3461 -10.2459 -10.2459 -10.2398 -10.2398 -9.2626 -9.2626 -9.2536 -9.2536 -9.1286 -9.1286 -6.2184 -6.2184 -6.1816 -6.1816 -6.1222 -6.1222 -1.4285 -1.4285 0.3585 0.3585 0.3772 0.3772 1.5570 1.5570 8.6066 8.6066 8.9271 8.9271 8.9720 8.9720 9.5381 9.5381 9.6328 9.6328 10.2895 10.2895 10.3071 10.3071 10.3504 10.3504 15.6233 15.6233 15.8096 15.8096 15.8531 15.8531 19.4502 19.4502 k = 0.4352 0.5000 0.4352 ( 2610 PWs) bands (ev): -14.3472 -14.3472 -10.2490 -10.2490 -10.2407 -10.2407 -9.2672 -9.2672 -9.2551 -9.2551 -9.1281 -9.1281 -6.2245 -6.2245 -6.1859 -6.1859 -6.1042 -6.1042 -1.4198 -1.4198 0.3663 0.3663 0.3915 0.3915 1.5843 1.5843 8.5954 8.5954 8.9078 8.9078 8.9669 8.9669 9.4866 9.4866 9.6161 9.6161 10.2668 10.2668 10.2852 10.2852 10.3433 10.3433 15.6606 15.6606 15.8485 15.8485 15.9041 15.9041 19.4059 19.4059 k = 0.4259 0.5000 0.4259 ( 2618 PWs) bands (ev): -14.3484 -14.3484 -10.2527 -10.2527 -10.2419 -10.2419 -9.2723 -9.2723 -9.2569 -9.2569 -9.1276 -9.1276 -6.2323 -6.2323 -6.1903 -6.1903 -6.0832 -6.0832 -1.4100 -1.4100 0.3753 0.3753 0.4077 0.4077 1.6156 1.6156 8.5817 8.5817 8.8870 8.8870 8.9609 8.9609 9.4273 9.4273 9.5970 9.5970 10.2422 10.2422 10.2610 10.2610 10.3352 10.3352 15.7002 15.7002 15.8942 15.8942 15.9616 15.9616 19.3568 19.3568 k = 0.4167 0.5000 0.4167 ( 2614 PWs) bands (ev): -14.3498 -14.3498 -10.2568 -10.2568 -10.2431 -10.2431 -9.2779 -9.2779 -9.2588 -9.2588 -9.1271 -9.1271 -6.2418 -6.2418 -6.1945 -6.1945 -6.0594 -6.0594 -1.3991 -1.3991 0.3853 0.3853 0.4258 0.4258 1.6510 1.6510 8.5652 8.5652 8.8653 8.8653 8.9541 8.9541 9.3606 9.3606 9.5755 9.5755 10.2162 10.2162 10.2348 10.2348 10.3261 10.3261 15.7414 15.7414 15.9466 15.9466 16.0252 16.0252 19.3036 19.3036 k = 0.4074 0.5000 0.4074 ( 2622 PWs) bands (ev): -14.3513 -14.3513 -10.2613 -10.2613 -10.2446 -10.2446 -9.2839 -9.2839 -9.2609 -9.2609 -9.1264 -9.1264 -6.2528 -6.2528 -6.1987 -6.1987 -6.0329 -6.0329 -1.3872 -1.3872 0.3964 0.3964 0.4456 0.4456 1.6902 1.6902 8.5457 8.5457 8.8434 8.8434 8.9466 8.9466 9.2868 9.2868 9.5517 9.5517 10.1889 10.1889 10.2070 10.2070 10.3160 10.3160 15.7836 15.7836 16.0052 16.0052 16.0944 16.0944 19.2470 19.2470 k = 0.3981 0.5000 0.3981 ( 2626 PWs) bands (ev): -14.3530 -14.3530 -10.2663 -10.2663 -10.2461 -10.2461 -9.2904 -9.2904 -9.2633 -9.2633 -9.1258 -9.1258 -6.2651 -6.2651 -6.2028 -6.2028 -6.0038 -6.0038 -1.3744 -1.3744 0.4086 0.4086 0.4670 0.4670 1.7333 1.7333 8.5230 8.5230 8.8217 8.8217 8.9382 8.9382 9.2064 9.2064 9.5258 9.5258 10.1607 10.1607 10.1779 10.1779 10.3048 10.3048 15.8264 15.8264 16.0695 16.0695 16.1686 16.1686 19.1880 19.1880 k = 0.3889 0.5000 0.3889 ( 2626 PWs) bands (ev): -14.3548 -14.3548 -10.2717 -10.2717 -10.2478 -10.2478 -9.2972 -9.2972 -9.2658 -9.2658 -9.1250 -9.1250 -6.2786 -6.2786 -6.2068 -6.2068 -5.9724 -5.9724 -1.3608 -1.3608 0.4217 0.4217 0.4898 0.4898 1.7802 1.7802 8.4970 8.4970 8.8007 8.8007 8.9290 8.9290 9.1201 9.1201 9.4978 9.4978 10.1316 10.1316 10.1479 10.1479 10.2926 10.2926 15.8694 15.8694 16.1388 16.1388 16.2473 16.2473 19.1275 19.1275 k = 0.3796 0.5000 0.3796 ( 2634 PWs) bands (ev): -14.3568 -14.3568 -10.2776 -10.2776 -10.2497 -10.2497 -9.3042 -9.3042 -9.2686 -9.2686 -9.1243 -9.1243 -6.2931 -6.2931 -6.2107 -6.2107 -5.9387 -5.9387 -1.3464 -1.3464 0.4358 0.4358 0.5140 0.5140 1.8307 1.8307 8.4679 8.4679 8.7806 8.7806 8.9185 8.9185 9.0289 9.0289 9.4680 9.4680 10.1014 10.1014 10.1175 10.1175 10.2792 10.2792 15.9123 15.9123 16.2122 16.2122 16.3299 16.3299 19.0665 19.0665 k = 0.3704 0.5000 0.3704 ( 2630 PWs) bands (ev): -14.3589 -14.3589 -10.2838 -10.2838 -10.2517 -10.2517 -9.3114 -9.3114 -9.2715 -9.2715 -9.1235 -9.1235 -6.3084 -6.3084 -6.2145 -6.2145 -5.9029 -5.9029 -1.3313 -1.3313 0.4507 0.4507 0.5392 0.5392 1.8848 1.8848 8.4359 8.4359 8.7613 8.7613 8.9036 8.9036 8.9364 8.9364 9.4366 9.4366 10.0702 10.0702 10.0869 10.0869 10.2649 10.2649 15.9547 15.9547 16.2890 16.2890 16.4160 16.4160 19.0060 19.0060 k = 0.3611 0.5000 0.3611 ( 2634 PWs) bands (ev): -14.3611 -14.3611 -10.2905 -10.2905 -10.2539 -10.2539 -9.3188 -9.3188 -9.2745 -9.2745 -9.1226 -9.1226 -6.3245 -6.3245 -6.2181 -6.2181 -5.8650 -5.8650 -1.3157 -1.3157 0.4666 0.4666 0.5654 0.5654 1.9424 1.9424 8.4015 8.4015 8.7424 8.7424 8.8287 8.8287 8.8993 8.8993 9.4039 9.4039 10.0380 10.0380 10.0564 10.0564 10.2494 10.2494 15.9961 15.9961 16.3686 16.3686 16.5049 16.5049 18.9470 18.9470 k = 0.3519 0.5000 0.3519 ( 2630 PWs) bands (ev): -14.3634 -14.3634 -10.2975 -10.2975 -10.2562 -10.2562 -9.3263 -9.3263 -9.2778 -9.2778 -9.1218 -9.1218 -6.3413 -6.3413 -6.2215 -6.2215 -5.8253 -5.8253 -1.2996 -1.2996 0.4832 0.4832 0.5924 0.5924 2.0033 2.0033 8.3653 8.3653 8.7119 8.7119 8.7384 8.7384 8.8852 8.8852 9.3702 9.3702 10.0051 10.0051 10.0260 10.0260 10.2329 10.2329 16.0360 16.0360 16.4502 16.4502 16.5963 16.5963 18.8905 18.8905 k = 0.3426 0.5000 0.3426 ( 2632 PWs) bands (ev): -14.3659 -14.3659 -10.3048 -10.3048 -10.2586 -10.2586 -9.3338 -9.3338 -9.2811 -9.2811 -9.1209 -9.1209 -6.3586 -6.3586 -6.2247 -6.2247 -5.7839 -5.7839 -1.2831 -1.2831 0.5007 0.5007 0.6199 0.6199 2.0674 2.0674 8.3279 8.3279 8.6141 8.6141 8.7119 8.7119 8.8707 8.8707 9.3360 9.3360 9.9717 9.9717 9.9956 9.9956 10.2153 10.2153 16.0735 16.0735 16.5332 16.5332 16.6896 16.6896 18.8377 18.8377 k = 0.3333 0.5000 0.3333 ( 2636 PWs) bands (ev): -14.3684 -14.3684 -10.3125 -10.3125 -10.2612 -10.2612 -9.3414 -9.3414 -9.2846 -9.2846 -9.1200 -9.1200 -6.3763 -6.3763 -6.2276 -6.2276 -5.7410 -5.7410 -1.2663 -1.2663 0.5188 0.5188 0.6479 0.6479 2.1347 2.1347 8.2899 8.2899 8.5049 8.5049 8.6937 8.6937 8.8550 8.8550 9.3019 9.3019 9.9380 9.9380 9.9652 9.9652 10.1967 10.1967 16.1080 16.1080 16.6171 16.6171 16.7846 16.7846 18.7895 18.7895 k = 0.3241 0.5000 0.3241 ( 2636 PWs) bands (ev): -14.3711 -14.3711 -10.3205 -10.3205 -10.2639 -10.2639 -9.3488 -9.3488 -9.2883 -9.2883 -9.1190 -9.1190 -6.3944 -6.3944 -6.2302 -6.2302 -5.6965 -5.6965 -1.2493 -1.2493 0.5376 0.5376 0.6760 0.6760 2.2049 2.2049 8.2518 8.2518 8.3932 8.3932 8.6753 8.6753 8.8380 8.8380 9.2684 9.2684 9.9044 9.9044 9.9347 9.9347 10.1771 10.1771 16.1387 16.1387 16.7013 16.7013 16.8807 16.8807 18.7469 18.7469 k = 0.3148 0.5000 0.3148 ( 2636 PWs) bands (ev): -14.3738 -14.3738 -10.3287 -10.3287 -10.2667 -10.2667 -9.3562 -9.3562 -9.2920 -9.2920 -9.1181 -9.1181 -6.4127 -6.4127 -6.2324 -6.2324 -5.6508 -5.6508 -1.2322 -1.2322 0.5570 0.5570 0.7041 0.7041 2.2780 2.2780 8.2137 8.2137 8.2805 8.2805 8.6553 8.6553 8.8196 8.8196 9.2363 9.2363 9.8708 9.8708 9.9042 9.9042 10.1564 10.1564 16.1647 16.1647 16.7852 16.7852 16.9777 16.9777 18.7105 18.7105 k = 0.3056 0.5000 0.3056 ( 2632 PWs) bands (ev): -14.3767 -14.3767 -10.3372 -10.3372 -10.2696 -10.2696 -9.3635 -9.3635 -9.2958 -9.2958 -9.1172 -9.1172 -6.4312 -6.4312 -6.2342 -6.2342 -5.6039 -5.6039 -1.2150 -1.2150 0.5770 0.5770 0.7320 0.7320 2.3539 2.3539 8.1579 8.1579 8.1853 8.1853 8.6326 8.6326 8.8003 8.8003 9.2063 9.2063 9.8375 9.8375 9.8736 9.8736 10.1347 10.1347 16.1854 16.1854 16.8684 16.8684 17.0753 17.0753 18.6800 18.6800 k = 0.2963 0.5000 0.2963 ( 2636 PWs) bands (ev): -14.3796 -14.3796 -10.3459 -10.3459 -10.2727 -10.2727 -9.3706 -9.3706 -9.2997 -9.2997 -9.1162 -9.1162 -6.4498 -6.4498 -6.2356 -6.2356 -5.5559 -5.5559 -1.1979 -1.1979 0.5974 0.5974 0.7596 0.7596 2.4324 2.4324 8.0467 8.0467 8.1465 8.1465 8.6059 8.6059 8.7806 8.7806 9.1790 9.1790 9.8047 9.8047 9.8431 9.8431 10.1121 10.1121 16.2001 16.2001 16.9501 16.9501 17.1731 17.1731 18.6478 18.6478 k = 0.2870 0.5000 0.2870 ( 2640 PWs) bands (ev): -14.3825 -14.3825 -10.3548 -10.3548 -10.2759 -10.2759 -9.3776 -9.3776 -9.3037 -9.3037 -9.1153 -9.1153 -6.4684 -6.4684 -6.2366 -6.2366 -5.5071 -5.5071 -1.1808 -1.1808 0.6183 0.6183 0.7865 0.7865 2.5134 2.5134 7.9312 7.9312 8.1137 8.1137 8.5739 8.5739 8.7612 8.7612 9.1549 9.1549 9.7724 9.7724 9.8125 9.8125 10.0885 10.0885 16.2082 16.2082 17.0300 17.0300 17.2709 17.2709 18.5828 18.5828 k = 0.2778 0.5000 0.2778 ( 2640 PWs) bands (ev): -14.3855 -14.3855 -10.3638 -10.3638 -10.2791 -10.2791 -9.3843 -9.3843 -9.3077 -9.3077 -9.1143 -9.1143 -6.4870 -6.4870 -6.2371 -6.2371 -5.4576 -5.4576 -1.1639 -1.1639 0.6396 0.6396 0.8128 0.8128 2.5968 2.5968 7.8154 7.8154 8.0836 8.0836 8.5357 8.5357 8.7430 8.7430 9.1344 9.1344 9.7407 9.7407 9.7821 9.7821 10.0640 10.0640 16.2097 16.2097 17.1075 17.1075 17.3684 17.3684 18.5015 18.5015 k = 0.2685 0.5000 0.2685 ( 2636 PWs) bands (ev): -14.3886 -14.3886 -10.3729 -10.3729 -10.2825 -10.2825 -9.3908 -9.3908 -9.3118 -9.3118 -9.1134 -9.1134 -6.5054 -6.5054 -6.2371 -6.2371 -5.4075 -5.4075 -1.1473 -1.1473 0.6612 0.6612 0.8381 0.8381 2.6824 2.6824 7.6999 7.6999 8.0563 8.0563 8.4907 8.4907 8.7264 8.7264 9.1174 9.1174 9.7098 9.7098 9.7519 9.7519 10.0387 10.0387 16.2043 16.2043 17.1821 17.1821 17.4655 17.4655 18.4193 18.4193 k = 0.2593 0.5000 0.2593 ( 2644 PWs) bands (ev): -14.3917 -14.3917 -10.3821 -10.3821 -10.2859 -10.2859 -9.3971 -9.3971 -9.3159 -9.3159 -9.1125 -9.1125 -6.5237 -6.5237 -6.2366 -6.2366 -5.3569 -5.3569 -1.1309 -1.1309 0.6830 0.6830 0.8624 0.8624 2.7702 2.7702 7.5850 7.5850 8.0321 8.0321 8.4389 8.4389 8.7117 8.7117 9.1039 9.1039 9.6798 9.6798 9.7219 9.7219 10.0126 10.0126 16.1924 16.1924 17.2531 17.2531 17.5618 17.5618 18.3383 18.3383 k = 0.2500 0.5000 0.2500 ( 2644 PWs) bands (ev): -14.3948 -14.3948 -10.3914 -10.3914 -10.2894 -10.2894 -9.4032 -9.4032 -9.3200 -9.3200 -9.1116 -9.1116 -6.5417 -6.5417 -6.2357 -6.2357 -5.3060 -5.3060 -1.1150 -1.1150 0.7050 0.7050 0.8855 0.8855 2.8599 2.8599 7.4711 7.4711 8.0111 8.0111 8.3807 8.3807 8.6987 8.6987 9.0936 9.0936 9.6507 9.6507 9.6922 9.6922 9.9858 9.9858 16.1743 16.1743 17.3202 17.3202 17.6573 17.6573 18.2593 18.2593 k = 0.2407 0.5000 0.2407 ( 2644 PWs) bands (ev): -14.3980 -14.3980 -10.4007 -10.4007 -10.2930 -10.2930 -9.4090 -9.4090 -9.3241 -9.3241 -9.1107 -9.1107 -6.5593 -6.5593 -6.2342 -6.2342 -5.2550 -5.2550 -1.0994 -1.0994 0.7271 0.7271 0.9074 0.9074 2.9516 2.9516 7.3584 7.3584 7.9934 7.9934 8.3168 8.3168 8.6872 8.6872 9.0862 9.0862 9.6227 9.6227 9.6628 9.6628 9.9582 9.9582 16.1505 16.1505 17.3828 17.3828 17.7515 17.7515 18.1826 18.1826 k = 0.2315 0.5000 0.2315 ( 2640 PWs) bands (ev): -14.4011 -14.4011 -10.4099 -10.4099 -10.2966 -10.2966 -9.4145 -9.4145 -9.3282 -9.3282 -9.1099 -9.1099 -6.5767 -6.5767 -6.2323 -6.2323 -5.2040 -5.2040 -1.0843 -1.0843 0.7492 0.7492 0.9279 0.9279 3.0451 3.0451 7.2474 7.2474 7.9791 7.9791 8.2477 8.2477 8.6770 8.6770 9.0814 9.0814 9.5958 9.5958 9.6339 9.6339 9.9301 9.9301 16.1218 16.1218 17.4405 17.4405 17.8440 17.8440 18.1088 18.1088 k = 0.2222 0.5000 0.2222 ( 2636 PWs) bands (ev): -14.4042 -14.4042 -10.4191 -10.4191 -10.3002 -10.3002 -9.4198 -9.4198 -9.3323 -9.3323 -9.1091 -9.1091 -6.5936 -6.5936 -6.2299 -6.2299 -5.1532 -5.1532 -1.0698 -1.0698 0.7712 0.7712 0.9470 0.9470 3.1402 3.1402 7.1382 7.1382 7.9682 7.9682 8.1739 8.1739 8.6679 8.6679 9.0789 9.0789 9.5701 9.5701 9.6056 9.6056 9.9015 9.9015 16.0889 16.0889 17.4928 17.4928 17.9328 17.9328 18.0400 18.0400 k = 0.2130 0.5000 0.2130 ( 2636 PWs) bands (ev): -14.4073 -14.4073 -10.4282 -10.4282 -10.3039 -10.3039 -9.4248 -9.4248 -9.3363 -9.3363 -9.1083 -9.1083 -6.6101 -6.6101 -6.2271 -6.2271 -5.1027 -5.1027 -1.0558 -1.0558 0.7931 0.7931 0.9646 0.9646 3.2370 3.2370 7.0311 7.0311 7.9608 7.9608 8.0960 8.0960 8.6597 8.6597 9.0785 9.0785 9.5457 9.5457 9.5778 9.5778 9.8724 9.8724 16.0525 16.0525 17.5393 17.5393 17.9586 17.9586 18.0356 18.0356 k = 0.2037 0.5000 0.2037 ( 2632 PWs) bands (ev): -14.4104 -14.4104 -10.4372 -10.4372 -10.3075 -10.3075 -9.4296 -9.4296 -9.3403 -9.3403 -9.1075 -9.1075 -6.6260 -6.6260 -6.2238 -6.2238 -5.0527 -5.0527 -1.0425 -1.0425 0.8148 0.8148 0.9807 0.9807 3.3352 3.3352 6.9264 6.9264 7.9565 7.9565 8.0144 8.0144 8.6525 8.6525 9.0799 9.0799 9.5227 9.5227 9.5506 9.5506 9.8431 9.8431 16.0133 16.0133 17.5796 17.5796 17.8978 17.8978 18.1190 18.1190 k = 0.1944 0.5000 0.1944 ( 2642 PWs) bands (ev): -14.4135 -14.4135 -10.4460 -10.4460 -10.3112 -10.3112 -9.4341 -9.4341 -9.3442 -9.3442 -9.1068 -9.1068 -6.6415 -6.6415 -6.2202 -6.2202 -5.0033 -5.0033 -1.0297 -1.0297 0.8362 0.8362 0.9954 0.9954 3.4348 3.4348 6.8242 6.8242 7.9289 7.9289 7.9560 7.9560 8.6460 8.6460 9.0828 9.0828 9.5011 9.5011 9.5242 9.5242 9.8135 9.8135 15.9721 15.9721 17.6132 17.6132 17.8367 17.8367 18.2046 18.2046 k = 0.1852 0.5000 0.1852 ( 2642 PWs) bands (ev): -14.4164 -14.4164 -10.4546 -10.4546 -10.3148 -10.3148 -9.4383 -9.4383 -9.3480 -9.3480 -9.1061 -9.1061 -6.6564 -6.6564 -6.2162 -6.2162 -4.9548 -4.9548 -1.0177 -1.0177 0.8571 0.8571 1.0087 1.0087 3.5356 3.5356 6.7250 6.7250 7.8411 7.8411 7.9578 7.9578 8.6403 8.6403 9.0872 9.0872 9.4810 9.4810 9.4986 9.4986 9.7838 9.7838 15.9296 15.9296 17.6385 17.6385 17.7803 17.7803 18.2886 18.2886 k = 0.1759 0.5000 0.1759 ( 2636 PWs) bands (ev): -14.4194 -14.4194 -10.4630 -10.4630 -10.3183 -10.3183 -9.4423 -9.4423 -9.3517 -9.3517 -9.1054 -9.1054 -6.6707 -6.6707 -6.2120 -6.2120 -4.9072 -4.9072 -1.0063 -1.0063 0.8776 0.8776 1.0206 1.0206 3.6377 3.6377 6.6288 6.6288 7.7502 7.7502 7.9626 7.9626 8.6352 8.6352 9.0927 9.0927 9.4623 9.4623 9.4740 9.4740 9.7541 9.7541 15.8862 15.8862 17.6496 17.6496 17.7351 17.7351 18.3704 18.3704 k = 0.1667 0.5000 0.1667 ( 2620 PWs) bands (ev): -14.4222 -14.4222 -10.4711 -10.4711 -10.3219 -10.3219 -9.4460 -9.4460 -9.3553 -9.3553 -9.1048 -9.1048 -6.6844 -6.6844 -6.2074 -6.2074 -4.8607 -4.8607 -0.9957 -0.9957 0.8975 0.8975 1.0312 1.0312 3.7409 3.7409 6.5360 6.5360 7.6568 7.6568 7.9699 7.9699 8.6309 8.6309 9.0992 9.0992 9.4446 9.4446 9.4510 9.4510 9.7246 9.7246 15.8425 15.8425 17.6313 17.6313 17.7166 17.7166 18.4498 18.4498 k = 0.1574 0.5000 0.1574 ( 2642 PWs) bands (ev): -14.4250 -14.4250 -10.4790 -10.4790 -10.3253 -10.3253 -9.4495 -9.4495 -9.3587 -9.3587 -9.1042 -9.1042 -6.6975 -6.6975 -6.2027 -6.2027 -4.8156 -4.8156 -0.9858 -0.9858 0.9166 0.9166 1.0406 1.0406 3.8452 3.8452 6.4466 6.4466 7.5610 7.5610 7.9794 7.9794 8.6273 8.6273 9.1066 9.1066 9.4251 9.4251 9.4324 9.4324 9.6954 9.6954 15.7990 15.7990 17.5905 17.5905 17.7180 17.7180 18.5264 18.5264 k = 0.1481 0.5000 0.1481 ( 2642 PWs) bands (ev): -14.4276 -14.4276 -10.4866 -10.4866 -10.3287 -10.3287 -9.4527 -9.4527 -9.3621 -9.3621 -9.1036 -9.1036 -6.7098 -6.7098 -6.1978 -6.1978 -4.7719 -4.7719 -0.9766 -0.9766 0.9349 0.9349 1.0490 1.0490 3.9504 3.9504 6.3611 6.3611 7.4631 7.4631 7.9907 7.9907 8.6243 8.6243 9.1147 9.1147 9.4039 9.4039 9.4182 9.4182 9.6667 9.6667 15.7561 15.7561 17.5454 17.5454 17.7215 17.7215 18.6001 18.6001 k = 0.1389 0.5000 0.1389 ( 2650 PWs) bands (ev): -14.4302 -14.4302 -10.4938 -10.4938 -10.3319 -10.3319 -9.4557 -9.4557 -9.3653 -9.3653 -9.1031 -9.1031 -6.7216 -6.7216 -6.1929 -6.1929 -4.7299 -4.7299 -0.9681 -0.9681 0.9523 0.9523 1.0564 1.0564 4.0565 4.0565 6.2795 6.2795 7.3632 7.3632 8.0036 8.0036 8.6219 8.6219 9.1233 9.1233 9.3832 9.3832 9.4061 9.4061 9.6387 9.6387 15.7142 15.7142 17.5012 17.5012 17.7221 17.7221 18.6703 18.6703 k = 0.1296 0.5000 0.1296 ( 2650 PWs) bands (ev): -14.4327 -14.4327 -10.5007 -10.5007 -10.3350 -10.3350 -9.4585 -9.4585 -9.3683 -9.3683 -9.1026 -9.1026 -6.7326 -6.7326 -6.1879 -6.1879 -4.6896 -4.6896 -0.9604 -0.9604 0.9685 0.9685 1.0632 1.0632 4.1634 4.1634 6.2021 6.2021 7.2616 7.2616 8.0175 8.0175 8.6202 8.6202 9.1323 9.1323 9.3636 9.3636 9.3957 9.3957 9.6114 9.6114 15.6736 15.6736 17.4593 17.4593 17.7189 17.7189 18.6860 18.6860 k = 0.1204 0.5000 0.1204 ( 2658 PWs) bands (ev): -14.4350 -14.4350 -10.5072 -10.5072 -10.3380 -10.3380 -9.4611 -9.4611 -9.3712 -9.3712 -9.1022 -9.1022 -6.7429 -6.7429 -6.1829 -6.1829 -4.6513 -4.6513 -0.9534 -0.9534 0.9835 0.9835 1.0694 1.0694 4.2710 4.2710 6.1290 6.1290 7.1584 7.1584 8.0322 8.0322 8.6190 8.6190 9.1415 9.1415 9.3451 9.3451 9.3868 9.3868 9.5852 9.5852 15.6345 15.6345 17.4200 17.4200 17.7116 17.7116 18.6127 18.6127 k = 0.1111 0.5000 0.1111 ( 2654 PWs) bands (ev): -14.4372 -14.4372 -10.5132 -10.5132 -10.3408 -10.3408 -9.4635 -9.4635 -9.3739 -9.3738 -9.1017 -9.1017 -6.7525 -6.7525 -6.1779 -6.1779 -4.6151 -4.6151 -0.9470 -0.9470 0.9970 0.9970 1.0752 1.0752 4.3793 4.3793 6.0605 6.0605 7.0538 7.0538 8.0473 8.0473 8.6183 8.6183 9.1507 9.1507 9.3278 9.3278 9.3793 9.3793 9.5603 9.5603 15.5974 15.5974 17.3835 17.3835 17.7003 17.7003 18.5420 18.5420 k = 0.1019 0.5000 0.1019 ( 2658 PWs) bands (ev): -14.4392 -14.4392 -10.5189 -10.5189 -10.3435 -10.3435 -9.4656 -9.4656 -9.3764 -9.3764 -9.1014 -9.1014 -6.7613 -6.7613 -6.1732 -6.1732 -4.5811 -4.5811 -0.9414 -0.9414 1.0089 1.0089 1.0810 1.0810 4.4882 4.4882 5.9968 5.9968 6.9479 6.9479 8.0625 8.0625 8.6181 8.6181 9.1598 9.1598 9.3118 9.3118 9.3730 9.3730 9.5370 9.5370 15.5623 15.5623 17.3499 17.3499 17.6854 17.6854 18.4759 18.4759 k = 0.0926 0.5000 0.0926 ( 2654 PWs) bands (ev): -14.4411 -14.4411 -10.5242 -10.5242 -10.3460 -10.3460 -9.4675 -9.4675 -9.3787 -9.3787 -9.1010 -9.1010 -6.7694 -6.7694 -6.1686 -6.1686 -4.5496 -4.5496 -0.9364 -0.9364 1.0191 1.0191 1.0868 1.0868 4.5976 4.5976 5.9380 5.9380 6.8409 6.8409 8.0773 8.0773 8.6184 8.6184 9.1687 9.1687 9.2972 9.2972 9.3676 9.3676 9.5154 9.5154 15.5296 15.5296 17.3192 17.3192 17.6671 17.6671 18.4156 18.4156 k = 0.0833 0.5000 0.0833 ( 2654 PWs) bands (ev): -14.4429 -14.4429 -10.5289 -10.5289 -10.3482 -10.3482 -9.4693 -9.4693 -9.3808 -9.3808 -9.1007 -9.1007 -6.7768 -6.7768 -6.1642 -6.1642 -4.5205 -4.5205 -0.9319 -0.9319 1.0274 1.0274 1.0928 1.0928 4.7075 4.7075 5.8844 5.8844 6.7330 6.7330 8.0915 8.0915 8.6189 8.6189 9.1772 9.1772 9.2839 9.2839 9.3629 9.3629 9.4959 9.4959 15.4993 15.4993 17.2915 17.2915 17.6462 17.6462 18.3617 18.3617 k = 0.0741 0.5000 0.0741 ( 2650 PWs) bands (ev): -14.4445 -14.4445 -10.5333 -10.5333 -10.3503 -10.3503 -9.4708 -9.4708 -9.3827 -9.3827 -9.1004 -9.1004 -6.7833 -6.7833 -6.1602 -6.1602 -4.4942 -4.4942 -0.9281 -0.9281 1.0340 1.0340 1.0989 1.0989 4.8176 4.8176 5.8360 5.8360 6.6242 6.6242 8.1048 8.1048 8.6198 8.6198 9.1850 9.1850 9.2721 9.2721 9.3585 9.3585 9.4789 9.4789 15.4718 15.4718 17.2667 17.2667 17.6234 17.6234 18.3145 18.3145 k = 0.0648 0.5000 0.0648 ( 2654 PWs) bands (ev): -14.4459 -14.4459 -10.5371 -10.5371 -10.3522 -10.3522 -9.4722 -9.4722 -9.3844 -9.3844 -9.1002 -9.1002 -6.7892 -6.7892 -6.1565 -6.1565 -4.4706 -4.4706 -0.9248 -0.9248 1.0391 1.0391 1.1050 1.1050 4.9280 4.9280 5.7931 5.7931 6.5148 6.5148 8.1170 8.1170 8.6209 8.6209 9.1921 9.1921 9.2619 9.2619 9.3541 9.3541 9.4645 9.4645 15.4471 15.4471 17.2449 17.2449 17.5996 17.5996 18.2742 18.2742 k = 0.0556 0.5000 0.0556 ( 2648 PWs) bands (ev): -14.4471 -14.4471 -10.5405 -10.5405 -10.3538 -10.3538 -9.4733 -9.4733 -9.3859 -9.3859 -9.1000 -9.1000 -6.7942 -6.7942 -6.1532 -6.1532 -4.4500 -4.4500 -0.9220 -0.9220 1.0428 1.0428 1.1108 1.1108 5.0383 5.0383 5.7559 5.7559 6.4049 6.4049 8.1279 8.1279 8.6221 8.6221 9.1981 9.1981 9.2534 9.2534 9.3495 9.3495 9.4530 9.4530 15.4255 15.4255 17.2260 17.2260 17.5759 17.5759 18.2405 18.2405 k = 0.0463 0.5000 0.0463 ( 2654 PWs) bands (ev): -14.4481 -14.4481 -10.5433 -10.5433 -10.3552 -10.3552 -9.4743 -9.4743 -9.3872 -9.3872 -9.0998 -9.0998 -6.7985 -6.7985 -6.1503 -6.1503 -4.4323 -4.4323 -0.9198 -0.9198 1.0456 1.0456 1.1161 1.1161 5.1483 5.1483 5.7246 5.7246 6.2948 6.2948 8.1374 8.1374 8.6233 8.6233 9.2029 9.2029 9.2467 9.2467 9.3447 9.3447 9.4442 9.4442 15.4069 15.4069 17.2100 17.2100 17.5534 17.5534 18.2131 18.2131 k = 0.0370 0.5000 0.0370 ( 2652 PWs) bands (ev): -14.4490 -14.4490 -10.5457 -10.5457 -10.3564 -10.3564 -9.4751 -9.4751 -9.3882 -9.3882 -9.0996 -9.0996 -6.8020 -6.8020 -6.1479 -6.1479 -4.4178 -4.4178 -0.9179 -0.9179 1.0475 1.0475 1.1208 1.1208 5.2574 5.2574 5.6997 5.6997 6.1847 6.1847 8.1453 8.1453 8.6244 8.6244 9.2061 9.2061 9.2421 9.2421 9.3400 9.3400 9.4379 9.4379 15.3916 15.3916 17.1970 17.1970 17.5334 17.5334 18.1914 18.1914 k = 0.0278 0.5000 0.0278 ( 2660 PWs) bands (ev): -14.4497 -14.4497 -10.5475 -10.5475 -10.3573 -10.3573 -9.4757 -9.4757 -9.3890 -9.3890 -9.0995 -9.0995 -6.8048 -6.8048 -6.1460 -6.1460 -4.4064 -4.4064 -0.9165 -0.9165 1.0489 1.0489 1.1245 1.1245 5.3640 5.3640 5.6823 5.6823 6.0752 6.0752 8.1515 8.1515 8.6254 8.6254 9.2079 9.2079 9.2393 9.2393 9.3356 9.3356 9.4337 9.4337 15.3795 15.3795 17.1868 17.1868 17.5167 17.5167 18.1751 18.1751 k = 0.0185 0.5000 0.0185 ( 2658 PWs) bands (ev): -14.4502 -14.4502 -10.5488 -10.5488 -10.3579 -10.3579 -9.4762 -9.4762 -9.3896 -9.3896 -9.0994 -9.0994 -6.8067 -6.8067 -6.1447 -6.1447 -4.3982 -4.3982 -0.9156 -0.9156 1.0498 1.0498 1.1273 1.1273 5.4639 5.4639 5.6757 5.6757 5.9674 5.9674 8.1560 8.1560 8.6262 8.6262 9.2085 9.2085 9.2381 9.2381 9.3322 9.3322 9.4311 9.4311 15.3709 15.3709 17.1796 17.1796 17.5042 17.5042 18.1638 18.1638 k = 0.0093 0.5000 0.0093 ( 2666 PWs) bands (ev): -14.4505 -14.4505 -10.5496 -10.5496 -10.3583 -10.3583 -9.4764 -9.4764 -9.3899 -9.3899 -9.0994 -9.0994 -6.8079 -6.8079 -6.1438 -6.1438 -4.3933 -4.3933 -0.9150 -0.9150 1.0503 1.0503 1.1289 1.1289 5.5417 5.5417 5.6919 5.6919 5.8647 5.8647 8.1587 8.1587 8.6266 8.6266 9.2085 9.2085 9.2378 9.2378 9.3299 9.3299 9.4297 9.4297 15.3657 15.3657 17.1752 17.1752 17.4964 17.4964 18.1571 18.1571 k = 0.0000 0.5000-0.0000 ( 2666 PWs) bands (ev): -14.4506 -14.4506 -10.5499 -10.5499 -10.3585 -10.3585 -9.4765 -9.4765 -9.3901 -9.3901 -9.0994 -9.0994 -6.8083 -6.8083 -6.1436 -6.1436 -4.3916 -4.3916 -0.9148 -0.9148 1.0504 1.0504 1.1295 1.1295 5.5694 5.5694 5.7307 5.7307 5.7952 5.7952 8.1596 8.1596 8.6268 8.6268 9.2084 9.2084 9.2377 9.2377 9.3292 9.3292 9.4293 9.4293 15.3640 15.3640 17.1738 17.1738 17.4938 17.4938 18.1549 18.1549 k = 0.5000 0.5000-0.0000 ( 2680 PWs) bands (ev): -14.3921 -14.3921 -10.4599 -10.4599 -10.2308 -10.2308 -9.4472 -9.4472 -9.2420 -9.2420 -9.1085 -9.1085 -6.3138 -6.3138 -6.3080 -6.3080 -5.6698 -5.6698 -1.0268 -1.0268 0.7765 0.7765 1.0588 1.0588 3.5947 3.5947 6.1295 6.1295 7.4498 7.4498 8.6768 8.6768 8.6808 8.6808 9.2054 9.2054 9.3099 9.3099 9.6632 9.6632 10.3006 10.3006 17.1400 17.1400 18.1460 18.1460 18.5109 18.5109 18.7179 18.7179 k = 0.5000 0.5000 0.0128 ( 2668 PWs) bands (ev): -14.3920 -14.3920 -10.4595 -10.4595 -10.2308 -10.2308 -9.4470 -9.4470 -9.2420 -9.2420 -9.1085 -9.1085 -6.3136 -6.3136 -6.3078 -6.3078 -5.6705 -5.6705 -1.0275 -1.0275 0.7757 0.7757 1.0575 1.0575 3.5871 3.5871 6.1391 6.1391 7.4523 7.4523 8.6775 8.6775 8.6807 8.6807 9.2073 9.2073 9.3111 9.3111 9.6632 9.6632 10.3007 10.3007 17.1378 17.1378 18.1478 18.1478 18.5110 18.5110 18.6997 18.6997 k = 0.5000 0.5000 0.0256 ( 2668 PWs) bands (ev): -14.3918 -14.3918 -10.4584 -10.4584 -10.2309 -10.2309 -9.4464 -9.4464 -9.2420 -9.2420 -9.1087 -9.1087 -6.3131 -6.3131 -6.3071 -6.3071 -5.6726 -5.6726 -1.0296 -1.0296 0.7735 0.7735 1.0533 1.0533 3.5645 3.5645 6.1675 6.1675 7.4596 7.4596 8.6796 8.6796 8.6804 8.6804 9.2130 9.2130 9.3148 9.3148 9.6633 9.6633 10.3010 10.3010 17.1310 17.1310 18.1532 18.1532 18.5109 18.5109 18.6498 18.6498 k = 0.5000 0.5000 0.0385 ( 2668 PWs) bands (ev): -14.3914 -14.3914 -10.4564 -10.4564 -10.2309 -10.2309 -9.4454 -9.4454 -9.2421 -9.2421 -9.1088 -9.1088 -6.3122 -6.3122 -6.3060 -6.3060 -5.6761 -5.6761 -1.0331 -1.0331 0.7698 0.7698 1.0465 1.0465 3.5280 3.5280 6.2136 6.2136 7.4718 7.4718 8.6799 8.6799 8.6832 8.6832 9.2223 9.2223 9.3210 9.3210 9.6634 9.6634 10.3015 10.3015 17.1198 17.1198 18.1622 18.1622 18.5080 18.5080 18.5804 18.5804 k = 0.5000 0.5000 0.0513 ( 2652 PWs) bands (ev): -14.3908 -14.3908 -10.4537 -10.4537 -10.2310 -10.2310 -9.4441 -9.4441 -9.2422 -9.2422 -9.1091 -9.1091 -6.3109 -6.3109 -6.3045 -6.3045 -5.6810 -5.6810 -1.0380 -1.0380 0.7646 0.7646 1.0370 1.0370 3.4793 3.4793 6.2758 6.2758 7.4886 7.4886 8.6793 8.6793 8.6880 8.6880 9.2352 9.2352 9.3297 9.3297 9.6636 9.6636 10.3023 10.3023 17.1042 17.1042 18.1747 18.1747 18.4704 18.4704 18.5318 18.5318 k = 0.5000 0.5000 0.0641 ( 2652 PWs) bands (ev): -14.3901 -14.3901 -10.4503 -10.4503 -10.2311 -10.2311 -9.4423 -9.4423 -9.2423 -9.2423 -9.1094 -9.1094 -6.3093 -6.3093 -6.3025 -6.3025 -5.6872 -5.6872 -1.0442 -1.0442 0.7581 0.7581 1.0250 1.0250 3.4201 3.4201 6.3521 6.3521 7.5101 7.5101 8.6787 8.6787 8.6941 8.6941 9.2516 9.2516 9.3409 9.3409 9.6639 9.6639 10.3032 10.3032 17.0841 17.0841 18.1904 18.1904 18.3794 18.3794 18.5284 18.5284 k = 0.5000 0.5000 0.0769 ( 2644 PWs) bands (ev): -14.3893 -14.3893 -10.4462 -10.4462 -10.2312 -10.2312 -9.4401 -9.4401 -9.2424 -9.2424 -9.1097 -9.1097 -6.3073 -6.3073 -6.3002 -6.3002 -5.6948 -5.6948 -1.0517 -1.0517 0.7501 0.7501 1.0106 1.0106 3.3523 3.3523 6.4408 6.4408 7.5359 7.5359 8.6782 8.6782 8.7014 8.7014 9.2713 9.2713 9.3546 9.3546 9.6642 9.6642 10.3044 10.3044 17.0596 17.0596 18.2084 18.2084 18.2763 18.2763 18.5095 18.5095 k = 0.5000 0.5000 0.0897 ( 2644 PWs) bands (ev): -14.3883 -14.3883 -10.4413 -10.4413 -10.2313 -10.2313 -9.4375 -9.4375 -9.2425 -9.2425 -9.1102 -9.1102 -6.3050 -6.3050 -6.2974 -6.2974 -5.7038 -5.7038 -1.0605 -1.0605 0.7409 0.7409 0.9939 0.9939 3.2777 3.2777 6.5398 6.5398 7.5659 7.5659 8.6778 8.6778 8.7098 8.7098 9.2941 9.2941 9.3708 9.3708 9.6645 9.6645 10.3057 10.3057 17.0310 17.0310 18.1683 18.1683 18.2248 18.2248 18.3938 18.3938 k = 0.5000 0.5000 0.1026 ( 2636 PWs) bands (ev): -14.3872 -14.3872 -10.4359 -10.4359 -10.2314 -10.2314 -9.4345 -9.4345 -9.2427 -9.2427 -9.1107 -9.1107 -6.3024 -6.3024 -6.2943 -6.2943 -5.7139 -5.7139 -1.0705 -1.0705 0.7304 0.7304 0.9750 0.9750 3.1981 3.1981 6.6475 6.6475 7.5998 7.5998 8.6778 8.6778 8.7190 8.7190 9.3198 9.3198 9.3896 9.3896 9.6649 9.6649 10.3072 10.3072 16.9982 16.9982 18.0572 18.0572 18.2097 18.2097 18.3134 18.3134 k = 0.5000 0.5000 0.1154 ( 2636 PWs) bands (ev): -14.3860 -14.3860 -10.4298 -10.4298 -10.2316 -10.2316 -9.4311 -9.4311 -9.2429 -9.2429 -9.1112 -9.1112 -6.2995 -6.2995 -6.2908 -6.2908 -5.7254 -5.7254 -1.0815 -1.0815 0.7188 0.7188 0.9543 0.9543 3.1147 3.1147 6.7623 6.7623 7.6373 7.6373 8.6781 8.6781 8.7291 8.7291 9.3483 9.3483 9.4108 9.4108 9.6653 9.6653 10.3089 10.3089 16.9614 16.9614 17.9443 17.9443 18.1151 18.1151 18.3165 18.3165 k = 0.5000 0.5000 0.1282 ( 2644 PWs) bands (ev): -14.3846 -14.3846 -10.4232 -10.4232 -10.2318 -10.2318 -9.4273 -9.4273 -9.2431 -9.2431 -9.1118 -9.1118 -6.2963 -6.2963 -6.2869 -6.2869 -5.7380 -5.7380 -1.0936 -1.0936 0.7061 0.7061 0.9318 0.9318 3.0288 3.0288 6.8828 6.8828 7.6781 7.6781 8.6788 8.6788 8.7399 8.7399 9.3793 9.3793 9.4345 9.4345 9.6658 9.6658 10.3108 10.3108 16.9209 16.9209 17.8304 17.8304 17.9982 17.9982 18.3462 18.3462 k = 0.5000 0.5000 0.1410 ( 2644 PWs) bands (ev): -14.3832 -14.3832 -10.4160 -10.4160 -10.2320 -10.2320 -9.4231 -9.4231 -9.2433 -9.2433 -9.1125 -9.1125 -6.2928 -6.2928 -6.2827 -6.2827 -5.7517 -5.7517 -1.1067 -1.1067 0.6925 0.6925 0.9077 0.9077 2.9415 2.9415 7.0079 7.0079 7.7220 7.7220 8.6800 8.6800 8.7513 8.7513 9.4127 9.4127 9.4605 9.4605 9.6663 9.6663 10.3128 10.3128 16.8770 16.8770 17.7159 17.7159 17.8782 17.8782 18.3834 18.3834 k = 0.5000 0.5000 0.1538 ( 2636 PWs) bands (ev): -14.3816 -14.3816 -10.4084 -10.4084 -10.2322 -10.2322 -9.4184 -9.4184 -9.2436 -9.2436 -9.1132 -9.1132 -6.2891 -6.2891 -6.2783 -6.2783 -5.7666 -5.7666 -1.1206 -1.1206 0.6779 0.6779 0.8823 0.8823 2.8537 2.8537 7.1365 7.1365 7.7684 7.7684 8.6817 8.6817 8.7631 8.7631 9.4482 9.4482 9.4890 9.4890 9.6668 9.6668 10.3150 10.3150 16.8298 16.8298 17.6014 17.6014 17.7580 17.7580 18.4256 18.4256 k = 0.5000 0.5000 0.1667 ( 2636 PWs) bands (ev): -14.3799 -14.3799 -10.4004 -10.4004 -10.2324 -10.2324 -9.4134 -9.4134 -9.2438 -9.2438 -9.1139 -9.1139 -6.2852 -6.2852 -6.2736 -6.2736 -5.7824 -5.7824 -1.1353 -1.1353 0.6626 0.6626 0.8558 0.8558 2.7660 2.7660 7.2678 7.2678 7.8172 7.8172 8.6841 8.6841 8.7753 8.7753 9.4857 9.4857 9.5196 9.5196 9.6674 9.6674 10.3173 10.3173 16.7797 16.7797 17.4873 17.4873 17.6384 17.6384 18.4720 18.4720 k = 0.5000 0.5000 0.1795 ( 2636 PWs) bands (ev): -14.3782 -14.3782 -10.3921 -10.3921 -10.2326 -10.2326 -9.4079 -9.4079 -9.2441 -9.2441 -9.1147 -9.1147 -6.2811 -6.2811 -6.2686 -6.2686 -5.7991 -5.7991 -1.1507 -1.1507 0.6465 0.6465 0.8283 0.8283 2.6790 2.6790 7.4009 7.4009 7.8678 7.8678 8.6870 8.6870 8.7876 8.7876 9.5249 9.5249 9.5525 9.5525 9.6680 9.6680 10.3196 10.3196 16.7270 16.7270 17.3739 17.3739 17.5200 17.5200 18.5223 18.5223 k = 0.5000 0.5000 0.1923 ( 2640 PWs) bands (ev): -14.3764 -14.3764 -10.3834 -10.3834 -10.2328 -10.2328 -9.4019 -9.4019 -9.2443 -9.2443 -9.1155 -9.1155 -6.2768 -6.2768 -6.2634 -6.2634 -5.8167 -5.8167 -1.1666 -1.1666 0.6300 0.6300 0.8001 0.8001 2.5933 2.5933 7.5352 7.5352 7.9199 7.9199 8.6906 8.6906 8.8001 8.8001 9.5657 9.5657 9.5873 9.5873 9.6687 9.6687 10.3221 10.3221 16.6719 16.6719 17.2616 17.2616 17.4030 17.4030 18.5763 18.5763 k = 0.5000 0.5000 0.2051 ( 2648 PWs) bands (ev): -14.3745 -14.3745 -10.3746 -10.3746 -10.2331 -10.2331 -9.3956 -9.3956 -9.2446 -9.2446 -9.1163 -9.1163 -6.2724 -6.2724 -6.2581 -6.2581 -5.8351 -5.8351 -1.1831 -1.1831 0.6129 0.6129 0.7714 0.7714 2.5094 2.5094 7.6699 7.6699 7.9730 7.9730 8.6949 8.6949 8.8126 8.8126 9.6078 9.6078 9.6240 9.6240 9.6695 9.6695 10.3247 10.3247 16.6149 16.6149 17.1506 17.1506 17.2876 17.2876 18.6340 18.6340 k = 0.5000 0.5000 0.2179 ( 2648 PWs) bands (ev): -14.3726 -14.3726 -10.3656 -10.3656 -10.2333 -10.2333 -9.3890 -9.3890 -9.2449 -9.2449 -9.1171 -9.1171 -6.2679 -6.2679 -6.2526 -6.2526 -5.8541 -5.8541 -1.1998 -1.1998 0.5956 0.5956 0.7424 0.7424 2.4274 2.4274 7.8045 7.8045 8.0268 8.0268 8.7000 8.7000 8.8251 8.8251 9.6504 9.6504 9.6624 9.6624 9.6710 9.6710 10.3273 10.3273 16.5562 16.5562 17.0414 17.0414 17.1743 17.1743 18.6953 18.6953 k = 0.5000 0.5000 0.2308 ( 2648 PWs) bands (ev): -14.3707 -14.3707 -10.3565 -10.3565 -10.2335 -10.2335 -9.3819 -9.3819 -9.2452 -9.2452 -9.1180 -9.1180 -6.2633 -6.2633 -6.2470 -6.2470 -5.8737 -5.8737 -1.2168 -1.2168 0.5780 0.5780 0.7133 0.7133 2.3479 2.3479 7.9383 7.9383 8.0807 8.0807 8.7058 8.7058 8.8374 8.8374 9.6695 9.6695 9.6968 9.6968 9.7022 9.7022 10.3300 10.3300 16.4961 16.4961 16.9342 16.9342 17.0632 17.0632 18.7600 18.7600 k = 0.5000 0.5000 0.2436 ( 2648 PWs) bands (ev): -14.3687 -14.3687 -10.3474 -10.3474 -10.2338 -10.2338 -9.3745 -9.3745 -9.2455 -9.2455 -9.1188 -9.1188 -6.2587 -6.2587 -6.2413 -6.2413 -5.8937 -5.8937 -1.2340 -1.2340 0.5603 0.5603 0.6843 0.6843 2.2710 2.2710 8.0708 8.0708 8.1344 8.1344 8.7125 8.7125 8.8496 8.8496 9.6707 9.6707 9.7413 9.7413 9.7433 9.7433 10.3327 10.3327 16.4349 16.4349 16.8294 16.8294 16.9544 16.9544 18.8238 18.8238 k = 0.5000 0.5000 0.2564 ( 2644 PWs) bands (ev): -14.3667 -14.3667 -10.3383 -10.3383 -10.2341 -10.2341 -9.3668 -9.3668 -9.2458 -9.2458 -9.1197 -9.1197 -6.2541 -6.2541 -6.2355 -6.2355 -5.9140 -5.9140 -1.2511 -1.2511 0.5426 0.5426 0.6555 0.6555 2.1970 2.1970 8.1872 8.1872 8.2015 8.2015 8.7201 8.7201 8.8615 8.8615 9.6715 9.6715 9.7854 9.7854 9.7868 9.7868 10.3355 10.3355 16.3730 16.3730 16.7272 16.7272 16.8484 16.8484 18.8643 18.8643 k = 0.5000 0.5000 0.2692 ( 2644 PWs) bands (ev): -14.3648 -14.3648 -10.3293 -10.3293 -10.2343 -10.2343 -9.3589 -9.3589 -9.2461 -9.2461 -9.1205 -9.1205 -6.2494 -6.2494 -6.2298 -6.2298 -5.9345 -5.9345 -1.2682 -1.2682 0.5251 0.5251 0.6272 0.6272 2.1260 2.1260 8.2388 8.2388 8.3299 8.3299 8.7287 8.7287 8.8731 8.8731 9.6722 9.6722 9.8282 9.8282 9.8325 9.8325 10.3382 10.3382 16.3104 16.3104 16.6282 16.6282 16.7453 16.7453 18.9069 18.9069 k = 0.5000 0.5000 0.2821 ( 2644 PWs) bands (ev): -14.3628 -14.3628 -10.3205 -10.3205 -10.2346 -10.2346 -9.3507 -9.3507 -9.2464 -9.2464 -9.1214 -9.1214 -6.2449 -6.2449 -6.2241 -6.2241 -5.9551 -5.9551 -1.2851 -1.2851 0.5077 0.5077 0.5994 0.5994 2.0582 2.0582 8.2885 8.2885 8.4553 8.4553 8.7385 8.7385 8.8844 8.8844 9.6729 9.6729 9.8715 9.8715 9.8782 9.8782 10.3409 10.3409 16.2476 16.2476 16.5327 16.5327 16.6454 16.6454 18.9513 18.9513 k = 0.5000 0.5000 0.2949 ( 2636 PWs) bands (ev): -14.3609 -14.3609 -10.3120 -10.3120 -10.2348 -10.2348 -9.3424 -9.3424 -9.2467 -9.2467 -9.1222 -9.1222 -6.2404 -6.2404 -6.2185 -6.2185 -5.9755 -5.9755 -1.3017 -1.3017 0.4907 0.4907 0.5725 0.5725 1.9938 1.9938 8.3359 8.3359 8.5773 8.5773 8.7496 8.7496 8.8955 8.8955 9.6736 9.6736 9.9149 9.9149 9.9237 9.9237 10.3436 10.3436 16.1847 16.1847 16.4411 16.4411 16.5489 16.5489 18.9973 18.9973 k = 0.5000 0.5000 0.3077 ( 2636 PWs) bands (ev): -14.3590 -14.3590 -10.3037 -10.3037 -10.2350 -10.2350 -9.3339 -9.3339 -9.2470 -9.2470 -9.1230 -9.1230 -6.2360 -6.2360 -6.2130 -6.2130 -5.9958 -5.9958 -1.3178 -1.3178 0.4742 0.4742 0.5464 0.5464 1.9329 1.9329 8.3804 8.3804 8.6953 8.6953 8.7621 8.7621 8.9062 8.9062 9.6742 9.6742 9.9582 9.9582 9.9686 9.9686 10.3462 10.3462 16.1219 16.1219 16.3538 16.3538 16.4562 16.4562 19.0447 19.0447 k = 0.5000 0.5000 0.3205 ( 2640 PWs) bands (ev): -14.3572 -14.3572 -10.2957 -10.2957 -10.2353 -10.2353 -9.3254 -9.3254 -9.2472 -9.2472 -9.1238 -9.1238 -6.2318 -6.2318 -6.2077 -6.2077 -6.0156 -6.0156 -1.3335 -1.3335 0.4582 0.4582 0.5214 0.5214 1.8755 1.8755 8.4214 8.4214 8.7763 8.7763 8.8081 8.8081 8.9173 8.9173 9.6748 9.6748 10.0010 10.0010 10.0127 10.0127 10.3487 10.3487 16.0594 16.0594 16.2714 16.2714 16.3675 16.3675 19.0930 19.0930 k = 0.5000 0.5000 0.3333 ( 2624 PWs) bands (ev): -14.3554 -14.3554 -10.2881 -10.2881 -10.2355 -10.2355 -9.3170 -9.3170 -9.2475 -9.2475 -9.1245 -9.1245 -6.2278 -6.2278 -6.2025 -6.2025 -6.0349 -6.0349 -1.3485 -1.3485 0.4429 0.4429 0.4976 0.4976 1.8219 1.8219 8.4586 8.4586 8.7923 8.7923 8.9057 8.9057 8.9382 8.9382 9.6755 9.6755 10.0430 10.0430 10.0556 10.0556 10.3512 10.3512 15.9976 15.9976 16.1941 16.1941 16.2830 16.2830 19.1419 19.1419 k = 0.5000 0.5000 0.3462 ( 2624 PWs) bands (ev): -14.3538 -14.3538 -10.2809 -10.2809 -10.2357 -10.2357 -9.3087 -9.3087 -9.2478 -9.2478 -9.1253 -9.1253 -6.2241 -6.2241 -6.1976 -6.1976 -6.0534 -6.0534 -1.3629 -1.3629 0.4283 0.4283 0.4750 0.4750 1.7720 1.7720 8.4916 8.4916 8.8099 8.8099 8.9303 8.9303 9.0261 9.0261 9.6760 9.6760 10.0837 10.0837 10.0971 10.0971 10.3536 10.3536 15.9367 15.9367 16.1223 16.1223 16.2032 16.2032 19.1911 19.1911 k = 0.5000 0.5000 0.3590 ( 2624 PWs) bands (ev): -14.3522 -14.3522 -10.2742 -10.2742 -10.2359 -10.2359 -9.3006 -9.3006 -9.2480 -9.2480 -9.1259 -9.1259 -6.2206 -6.2206 -6.1929 -6.1929 -6.0711 -6.0711 -1.3764 -1.3764 0.4145 0.4145 0.4539 0.4539 1.7258 1.7258 8.5203 8.5203 8.8291 8.8291 8.9399 8.9399 9.1226 9.1226 9.6766 9.6766 10.1230 10.1230 10.1368 10.1368 10.3558 10.3558 15.8773 15.8773 16.0563 16.0563 16.1282 16.1282 19.2400 19.2400 k = 0.5000 0.5000 0.3718 ( 2616 PWs) bands (ev): -14.3507 -14.3507 -10.2680 -10.2680 -10.2361 -10.2361 -9.2928 -9.2928 -9.2482 -9.2482 -9.1266 -9.1266 -6.2175 -6.2175 -6.1885 -6.1885 -6.0877 -6.0877 -1.3890 -1.3890 0.4016 0.4016 0.4343 0.4343 1.6836 1.6836 8.5448 8.5448 8.8494 8.8494 8.9480 8.9480 9.2136 9.2136 9.6771 9.6771 10.1604 10.1604 10.1744 10.1744 10.3579 10.3579 15.8200 15.8200 15.9960 15.9960 16.0584 16.0584 19.2881 19.2881 k = 0.5000 0.5000 0.3846 ( 2620 PWs) bands (ev): -14.3493 -14.3493 -10.2622 -10.2622 -10.2363 -10.2363 -9.2853 -9.2853 -9.2484 -9.2484 -9.1272 -9.1272 -6.2148 -6.2148 -6.1844 -6.1844 -6.1031 -6.1031 -1.4007 -1.4007 0.3897 0.3897 0.4163 0.4163 1.6453 1.6453 8.5653 8.5653 8.8702 8.8702 8.9553 8.9553 9.2979 9.2979 9.6775 9.6775 10.1955 10.1955 10.2097 10.2097 10.3599 10.3599 15.7655 15.7655 15.9415 15.9415 15.9941 15.9941 19.3349 19.3349 k = 0.5000 0.5000 0.3974 ( 2612 PWs) bands (ev): -14.3481 -14.3481 -10.2571 -10.2571 -10.2365 -10.2365 -9.2784 -9.2784 -9.2486 -9.2486 -9.1277 -9.1277 -6.2126 -6.2126 -6.1806 -6.1806 -6.1170 -6.1170 -1.4114 -1.4114 0.3789 0.3789 0.3999 0.3999 1.6109 1.6109 8.5823 8.5823 8.8909 8.8909 8.9618 8.9618 9.3750 9.3750 9.6780 9.6780 10.2281 10.2281 10.2422 10.2422 10.3618 10.3618 15.7145 15.7145 15.8927 15.8927 15.9357 15.9357 19.3798 19.3798 k = 0.5000 0.5000 0.4103 ( 2596 PWs) bands (ev): -14.3469 -14.3469 -10.2524 -10.2524 -10.2366 -10.2366 -9.2720 -9.2720 -9.2488 -9.2488 -9.1282 -9.1282 -6.2109 -6.2109 -6.1772 -6.1772 -6.1294 -6.1294 -1.4210 -1.4210 0.3692 0.3692 0.3853 0.3853 1.5805 1.5805 8.5962 8.5962 8.9109 8.9109 8.9675 8.9675 9.4443 9.4443 9.6784 9.6784 10.2577 10.2577 10.2718 10.2718 10.3635 10.3635 15.6678 15.6678 15.8495 15.8495 15.8833 15.8833 19.4219 19.4220 k = 0.5000 0.5000 0.4231 ( 2588 PWs) bands (ev): -14.3459 -14.3459 -10.2484 -10.2484 -10.2367 -10.2367 -9.2663 -9.2663 -9.2490 -9.2490 -9.1286 -9.1286 -6.2097 -6.2097 -6.1743 -6.1743 -6.1400 -6.1400 -1.4294 -1.4294 0.3607 0.3607 0.3725 0.3725 1.5541 1.5541 8.6074 8.6074 8.9295 8.9295 8.9725 8.9725 9.5054 9.5054 9.6787 9.6787 10.2840 10.2840 10.2981 10.2981 10.3651 10.3651 15.6260 15.6260 15.8119 15.8119 15.8372 15.8372 19.4607 19.4607 k = 0.5000 0.5000 0.4359 ( 2596 PWs) bands (ev): -14.3451 -14.3451 -10.2450 -10.2450 -10.2368 -10.2368 -9.2613 -9.2613 -9.2491 -9.2491 -9.1290 -9.1290 -6.2092 -6.2092 -6.1717 -6.1717 -6.1486 -6.1486 -1.4366 -1.4366 0.3534 0.3534 0.3616 0.3616 1.5318 1.5318 8.6163 8.6163 8.9460 8.9460 8.9768 8.9768 9.5578 9.5578 9.6790 9.6790 10.3067 10.3067 10.3208 10.3208 10.3666 10.3666 15.5897 15.5897 15.7799 15.7799 15.7977 15.7977 19.4953 19.4953 k = 0.5000 0.5000 0.4487 ( 2604 PWs) bands (ev): -14.3444 -14.3444 -10.2422 -10.2422 -10.2369 -10.2369 -9.2571 -9.2571 -9.2492 -9.2492 -9.1293 -9.1293 -6.2093 -6.2093 -6.1696 -6.1696 -6.1554 -6.1554 -1.4426 -1.4426 0.3474 0.3474 0.3526 0.3526 1.5135 1.5135 8.6232 8.6232 8.9602 8.9602 8.9803 8.9803 9.6012 9.6012 9.6792 9.6792 10.3253 10.3253 10.3397 10.3397 10.3681 10.3681 15.5594 15.5594 15.7536 15.7536 15.7651 15.7651 19.5250 19.5250 k = 0.5000 0.5000 0.4615 ( 2608 PWs) bands (ev): -14.3438 -14.3438 -10.2399 -10.2399 -10.2370 -10.2370 -9.2538 -9.2538 -9.2493 -9.2493 -9.1295 -9.1295 -6.2098 -6.2098 -6.1679 -6.1679 -6.1602 -6.1602 -1.4473 -1.4473 0.3426 0.3426 0.3456 0.3456 1.4992 1.4992 8.6284 8.6284 8.9715 8.9715 8.9830 8.9830 9.6353 9.6353 9.6794 9.6794 10.3397 10.3397 10.3547 10.3547 10.3698 10.3698 15.5354 15.5354 15.7330 15.7330 15.7395 15.7395 19.5490 19.5490 k = 0.5000 0.5000 0.4744 ( 2608 PWs) bands (ev): -14.3434 -14.3434 -10.2384 -10.2384 -10.2371 -10.2371 -9.2514 -9.2514 -9.2493 -9.2493 -9.1297 -9.1297 -6.2105 -6.2105 -6.1668 -6.1668 -6.1634 -6.1634 -1.4506 -1.4506 0.3392 0.3392 0.3406 0.3406 1.4890 1.4890 8.6320 8.6320 8.9798 8.9798 8.9850 8.9850 9.6599 9.6599 9.6795 9.6795 10.3493 10.3493 10.3655 10.3655 10.3717 10.3717 15.5181 15.5181 15.7182 15.7182 15.7212 15.7212 19.5667 19.5667 k = 0.5000 0.5000 0.4872 ( 2608 PWs) bands (ev): -14.3432 -14.3432 -10.2374 -10.2374 -10.2371 -10.2371 -9.2499 -9.2499 -9.2494 -9.2494 -9.1298 -9.1298 -6.2111 -6.2111 -6.1660 -6.1660 -6.1652 -6.1652 -1.4526 -1.4526 0.3372 0.3372 0.3375 0.3375 1.4829 1.4829 8.6341 8.6341 8.9849 8.9849 8.9862 8.9862 9.6747 9.6747 9.6796 9.6796 10.3546 10.3546 10.3720 10.3720 10.3734 10.3734 15.5076 15.5076 15.7093 15.7093 15.7101 15.7101 19.5775 19.5775 k = 0.5000 0.5000 0.5000 ( 2608 PWs) bands (ev): -14.3431 -14.3431 -10.2371 -10.2371 -10.2371 -10.2371 -9.2494 -9.2494 -9.2494 -9.2494 -9.1298 -9.1298 -6.2113 -6.2113 -6.1658 -6.1658 -6.1658 -6.1658 -1.4533 -1.4533 0.3365 0.3365 0.3365 0.3365 1.4809 1.4809 8.6348 8.6348 8.9866 8.9866 8.9866 8.9866 9.6796 9.6796 9.6796 9.6796 10.3561 10.3561 10.3742 10.3742 10.3742 10.3742 15.5041 15.5041 15.7064 15.7064 15.7064 15.7064 19.5812 19.5812 Writing output data file BaSnO3.save init_run : 0.24s CPU 0.33s WALL ( 1 calls) electrons : 101.61s CPU 103.59s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 101.60s CPU 103.58s 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 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 298 calls) cegterg : 96.00s CPU 97.64s WALL ( 369 calls) Called by sum_band: Called by *egterg: h_psi : 37.58s CPU 38.53s WALL ( 6696 calls) s_psi : 2.97s CPU 3.00s WALL ( 6696 calls) g_psi : 0.13s CPU 0.14s WALL ( 6029 calls) cdiaghg : 50.28s CPU 50.82s WALL ( 6327 calls) cegterg:over : 3.59s CPU 3.78s WALL ( 6029 calls) cegterg:upda : 2.73s CPU 2.76s WALL ( 6029 calls) cegterg:last : 1.57s CPU 1.56s WALL ( 1010 calls) cdiaghg:chol : 2.80s CPU 2.71s WALL ( 6327 calls) cdiaghg:inve : 2.07s CPU 1.96s WALL ( 6327 calls) cdiaghg:para : 3.24s CPU 3.11s WALL ( 12654 calls) Called by h_psi: h_psi:vloc : 31.36s CPU 32.19s WALL ( 6696 calls) h_psi:vnl : 6.10s CPU 6.22s WALL ( 6696 calls) add_vuspsi : 3.20s CPU 3.21s WALL ( 6696 calls) General routines calbec : 2.90s CPU 2.99s WALL ( 6696 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 29.04s CPU 29.86s WALL ( 672760 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.12s WALL ( 596 calls) Parallel routines fft_scatter : 14.82s CPU 15.09s WALL ( 672783 calls) PWSCF : 1m53.78s CPU 2m 3.91s WALL This run was terminated on: 14:13:38 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=