Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:59: 0 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: ./BaZrO3.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 44 27 8 1354 649 106 Max 45 28 9 1361 666 111 Sum 1617 997 293 48885 23703 3887 bravais-lattice index = 14 lattice parameter (alat) = 7.9205 a.u. unit-cell volume = 496.8842 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.920484 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 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. # 3 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 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= 293 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034130 k( 2) = ( 0.0000000 0.0131579 -0.0000000), wk = 0.0034130 k( 3) = ( 0.0000000 0.0263158 -0.0000000), wk = 0.0034130 k( 4) = ( 0.0000000 0.0394737 -0.0000000), wk = 0.0034130 k( 5) = ( 0.0000000 0.0526316 -0.0000000), wk = 0.0034130 k( 6) = ( 0.0000000 0.0657895 -0.0000000), wk = 0.0034130 k( 7) = ( 0.0000000 0.0789474 -0.0000000), wk = 0.0034130 k( 8) = ( 0.0000000 0.0921053 -0.0000000), wk = 0.0034130 k( 9) = ( 0.0000000 0.1052632 -0.0000000), wk = 0.0034130 k( 10) = ( 0.0000000 0.1184210 -0.0000000), wk = 0.0034130 k( 11) = ( 0.0000000 0.1315790 -0.0000000), wk = 0.0034130 k( 12) = ( 0.0000000 0.1447368 -0.0000000), wk = 0.0034130 k( 13) = ( 0.0000000 0.1578947 -0.0000000), wk = 0.0034130 k( 14) = ( 0.0000000 0.1710526 -0.0000000), wk = 0.0034130 k( 15) = ( 0.0000000 0.1842105 -0.0000000), wk = 0.0034130 k( 16) = ( 0.0000000 0.1973684 -0.0000000), wk = 0.0034130 k( 17) = ( 0.0000000 0.2105263 -0.0000000), wk = 0.0034130 k( 18) = ( 0.0000000 0.2236842 -0.0000000), wk = 0.0034130 k( 19) = ( 0.0000000 0.2368421 -0.0000000), wk = 0.0034130 k( 20) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0034130 k( 21) = ( 0.0000000 0.2631579 -0.0000000), wk = 0.0034130 k( 22) = ( 0.0000000 0.2763158 -0.0000000), wk = 0.0034130 k( 23) = ( 0.0000000 0.2894737 -0.0000000), wk = 0.0034130 k( 24) = ( 0.0000000 0.3026316 -0.0000000), wk = 0.0034130 k( 25) = ( 0.0000000 0.3157895 -0.0000000), wk = 0.0034130 k( 26) = ( 0.0000000 0.3289474 -0.0000000), wk = 0.0034130 k( 27) = ( 0.0000000 0.3421053 -0.0000000), wk = 0.0034130 k( 28) = ( 0.0000000 0.3552632 -0.0000000), wk = 0.0034130 k( 29) = ( 0.0000000 0.3684211 -0.0000000), wk = 0.0034130 k( 30) = ( 0.0000000 0.3815789 -0.0000000), wk = 0.0034130 k( 31) = ( 0.0000000 0.3947368 -0.0000000), wk = 0.0034130 k( 32) = ( 0.0000000 0.4078947 -0.0000000), wk = 0.0034130 k( 33) = ( 0.0000000 0.4210526 -0.0000000), wk = 0.0034130 k( 34) = ( 0.0000000 0.4342105 -0.0000000), wk = 0.0034130 k( 35) = ( 0.0000000 0.4473684 -0.0000000), wk = 0.0034130 k( 36) = ( 0.0000000 0.4605263 -0.0000000), wk = 0.0034130 k( 37) = ( 0.0000000 0.4736842 -0.0000000), wk = 0.0034130 k( 38) = ( 0.0000000 0.4868421 -0.0000000), wk = 0.0034130 k( 39) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0034130 k( 40) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0034130 k( 41) = ( 0.0131579 0.5000000 -0.0000000), wk = 0.0034130 k( 42) = ( 0.0263158 0.5000000 -0.0000000), wk = 0.0034130 k( 43) = ( 0.0394737 0.5000000 -0.0000000), wk = 0.0034130 k( 44) = ( 0.0526316 0.5000000 -0.0000000), wk = 0.0034130 k( 45) = ( 0.0657895 0.5000000 -0.0000000), wk = 0.0034130 k( 46) = ( 0.0789474 0.5000000 -0.0000000), wk = 0.0034130 k( 47) = ( 0.0921053 0.5000000 -0.0000000), wk = 0.0034130 k( 48) = ( 0.1052632 0.5000000 -0.0000000), wk = 0.0034130 k( 49) = ( 0.1184210 0.5000000 -0.0000000), wk = 0.0034130 k( 50) = ( 0.1315790 0.5000000 -0.0000000), wk = 0.0034130 k( 51) = ( 0.1447368 0.5000000 -0.0000000), wk = 0.0034130 k( 52) = ( 0.1578947 0.5000000 -0.0000000), wk = 0.0034130 k( 53) = ( 0.1710526 0.5000000 -0.0000000), wk = 0.0034130 k( 54) = ( 0.1842105 0.5000000 -0.0000000), wk = 0.0034130 k( 55) = ( 0.1973684 0.5000000 -0.0000000), wk = 0.0034130 k( 56) = ( 0.2105263 0.5000000 -0.0000000), wk = 0.0034130 k( 57) = ( 0.2236842 0.5000000 -0.0000000), wk = 0.0034130 k( 58) = ( 0.2368421 0.5000000 -0.0000000), wk = 0.0034130 k( 59) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0034130 k( 60) = ( 0.2631579 0.5000000 -0.0000000), wk = 0.0034130 k( 61) = ( 0.2763158 0.5000000 -0.0000000), wk = 0.0034130 k( 62) = ( 0.2894737 0.5000000 -0.0000000), wk = 0.0034130 k( 63) = ( 0.3026316 0.5000000 -0.0000000), wk = 0.0034130 k( 64) = ( 0.3157895 0.5000000 -0.0000000), wk = 0.0034130 k( 65) = ( 0.3289474 0.5000000 -0.0000000), wk = 0.0034130 k( 66) = ( 0.3421053 0.5000000 -0.0000000), wk = 0.0034130 k( 67) = ( 0.3552632 0.5000000 -0.0000000), wk = 0.0034130 k( 68) = ( 0.3684211 0.5000000 -0.0000000), wk = 0.0034130 k( 69) = ( 0.3815789 0.5000000 -0.0000000), wk = 0.0034130 k( 70) = ( 0.3947368 0.5000000 -0.0000000), wk = 0.0034130 k( 71) = ( 0.4078947 0.5000000 -0.0000000), wk = 0.0034130 k( 72) = ( 0.4210526 0.5000000 -0.0000000), wk = 0.0034130 k( 73) = ( 0.4342105 0.5000000 -0.0000000), wk = 0.0034130 k( 74) = ( 0.4473684 0.5000000 -0.0000000), wk = 0.0034130 k( 75) = ( 0.4605263 0.5000000 -0.0000000), wk = 0.0034130 k( 76) = ( 0.4736842 0.5000000 -0.0000000), wk = 0.0034130 k( 77) = ( 0.4868421 0.5000000 -0.0000000), wk = 0.0034130 k( 78) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0034130 k( 79) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0034130 k( 80) = ( 0.4907407 0.4907407 -0.0000000), wk = 0.0034130 k( 81) = ( 0.4814815 0.4814815 -0.0000000), wk = 0.0034130 k( 82) = ( 0.4722222 0.4722222 -0.0000000), wk = 0.0034130 k( 83) = ( 0.4629630 0.4629630 -0.0000000), wk = 0.0034130 k( 84) = ( 0.4537037 0.4537037 -0.0000000), wk = 0.0034130 k( 85) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0034130 k( 86) = ( 0.4351852 0.4351852 -0.0000000), wk = 0.0034130 k( 87) = ( 0.4259259 0.4259259 -0.0000000), wk = 0.0034130 k( 88) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0034130 k( 89) = ( 0.4074074 0.4074074 -0.0000000), wk = 0.0034130 k( 90) = ( 0.3981481 0.3981481 -0.0000000), wk = 0.0034130 k( 91) = ( 0.3888889 0.3888889 -0.0000000), wk = 0.0034130 k( 92) = ( 0.3796296 0.3796296 -0.0000000), wk = 0.0034130 k( 93) = ( 0.3703704 0.3703704 -0.0000000), wk = 0.0034130 k( 94) = ( 0.3611111 0.3611111 -0.0000000), wk = 0.0034130 k( 95) = ( 0.3518519 0.3518518 -0.0000000), wk = 0.0034130 k( 96) = ( 0.3425926 0.3425926 -0.0000000), wk = 0.0034130 k( 97) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0034130 k( 98) = ( 0.3240741 0.3240741 -0.0000000), wk = 0.0034130 k( 99) = ( 0.3148148 0.3148148 -0.0000000), wk = 0.0034130 k( 100) = ( 0.3055556 0.3055556 -0.0000000), wk = 0.0034130 k( 101) = ( 0.2962963 0.2962963 -0.0000000), wk = 0.0034130 k( 102) = ( 0.2870370 0.2870370 -0.0000000), wk = 0.0034130 k( 103) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0034130 k( 104) = ( 0.2685185 0.2685185 -0.0000000), wk = 0.0034130 k( 105) = ( 0.2592593 0.2592593 -0.0000000), wk = 0.0034130 k( 106) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0034130 k( 107) = ( 0.2407407 0.2407407 -0.0000000), wk = 0.0034130 k( 108) = ( 0.2314815 0.2314815 -0.0000000), wk = 0.0034130 k( 109) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0034130 k( 110) = ( 0.2129630 0.2129630 -0.0000000), wk = 0.0034130 k( 111) = ( 0.2037037 0.2037037 -0.0000000), wk = 0.0034130 k( 112) = ( 0.1944444 0.1944444 -0.0000000), wk = 0.0034130 k( 113) = ( 0.1851852 0.1851852 -0.0000000), wk = 0.0034130 k( 114) = ( 0.1759259 0.1759259 -0.0000000), wk = 0.0034130 k( 115) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0034130 k( 116) = ( 0.1574074 0.1574074 -0.0000000), wk = 0.0034130 k( 117) = ( 0.1481482 0.1481481 -0.0000000), wk = 0.0034130 k( 118) = ( 0.1388889 0.1388889 -0.0000000), wk = 0.0034130 k( 119) = ( 0.1296296 0.1296296 -0.0000000), wk = 0.0034130 k( 120) = ( 0.1203704 0.1203704 -0.0000000), wk = 0.0034130 k( 121) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0034130 k( 122) = ( 0.1018518 0.1018518 -0.0000000), wk = 0.0034130 k( 123) = ( 0.0925926 0.0925926 -0.0000000), wk = 0.0034130 k( 124) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0034130 k( 125) = ( 0.0740741 0.0740741 -0.0000000), wk = 0.0034130 k( 126) = ( 0.0648148 0.0648148 -0.0000000), wk = 0.0034130 k( 127) = ( 0.0555556 0.0555556 -0.0000000), wk = 0.0034130 k( 128) = ( 0.0462963 0.0462963 -0.0000000), wk = 0.0034130 k( 129) = ( 0.0370370 0.0370370 -0.0000000), wk = 0.0034130 k( 130) = ( 0.0277778 0.0277778 -0.0000000), wk = 0.0034130 k( 131) = ( 0.0185185 0.0185185 -0.0000000), wk = 0.0034130 k( 132) = ( 0.0092593 0.0092593 -0.0000000), wk = 0.0034130 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034130 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034130 k( 135) = ( 0.0076923 0.0076923 0.0076923), wk = 0.0034130 k( 136) = ( 0.0153846 0.0153846 0.0153846), wk = 0.0034130 k( 137) = ( 0.0230769 0.0230769 0.0230769), wk = 0.0034130 k( 138) = ( 0.0307692 0.0307692 0.0307692), wk = 0.0034130 k( 139) = ( 0.0384615 0.0384615 0.0384615), wk = 0.0034130 k( 140) = ( 0.0461539 0.0461538 0.0461538), wk = 0.0034130 k( 141) = ( 0.0538462 0.0538461 0.0538461), wk = 0.0034130 k( 142) = ( 0.0615385 0.0615385 0.0615385), wk = 0.0034130 k( 143) = ( 0.0692308 0.0692308 0.0692308), wk = 0.0034130 k( 144) = ( 0.0769231 0.0769231 0.0769231), wk = 0.0034130 k( 145) = ( 0.0846154 0.0846154 0.0846154), wk = 0.0034130 k( 146) = ( 0.0923077 0.0923077 0.0923077), wk = 0.0034130 k( 147) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0034130 k( 148) = ( 0.1076923 0.1076923 0.1076923), wk = 0.0034130 k( 149) = ( 0.1153846 0.1153846 0.1153846), wk = 0.0034130 k( 150) = ( 0.1230769 0.1230769 0.1230769), wk = 0.0034130 k( 151) = ( 0.1307692 0.1307692 0.1307692), wk = 0.0034130 k( 152) = ( 0.1384615 0.1384615 0.1384615), wk = 0.0034130 k( 153) = ( 0.1461539 0.1461538 0.1461538), wk = 0.0034130 k( 154) = ( 0.1538461 0.1538461 0.1538461), wk = 0.0034130 k( 155) = ( 0.1615385 0.1615385 0.1615385), wk = 0.0034130 k( 156) = ( 0.1692308 0.1692308 0.1692308), wk = 0.0034130 k( 157) = ( 0.1769231 0.1769231 0.1769231), wk = 0.0034130 k( 158) = ( 0.1846154 0.1846154 0.1846154), wk = 0.0034130 k( 159) = ( 0.1923077 0.1923077 0.1923077), wk = 0.0034130 k( 160) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0034130 k( 161) = ( 0.2076923 0.2076923 0.2076923), wk = 0.0034130 k( 162) = ( 0.2153846 0.2153846 0.2153846), wk = 0.0034130 k( 163) = ( 0.2230769 0.2230769 0.2230769), wk = 0.0034130 k( 164) = ( 0.2307692 0.2307692 0.2307692), wk = 0.0034130 k( 165) = ( 0.2384615 0.2384615 0.2384615), wk = 0.0034130 k( 166) = ( 0.2461539 0.2461538 0.2461538), wk = 0.0034130 k( 167) = ( 0.2538461 0.2538461 0.2538461), wk = 0.0034130 k( 168) = ( 0.2615385 0.2615385 0.2615385), wk = 0.0034130 k( 169) = ( 0.2692308 0.2692308 0.2692308), wk = 0.0034130 k( 170) = ( 0.2769231 0.2769231 0.2769231), wk = 0.0034130 k( 171) = ( 0.2846154 0.2846154 0.2846154), wk = 0.0034130 k( 172) = ( 0.2923077 0.2923077 0.2923077), wk = 0.0034130 k( 173) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0034130 k( 174) = ( 0.3076923 0.3076923 0.3076923), wk = 0.0034130 k( 175) = ( 0.3153846 0.3153846 0.3153846), wk = 0.0034130 k( 176) = ( 0.3230769 0.3230769 0.3230769), wk = 0.0034130 k( 177) = ( 0.3307692 0.3307692 0.3307692), wk = 0.0034130 k( 178) = ( 0.3384615 0.3384615 0.3384615), wk = 0.0034130 k( 179) = ( 0.3461538 0.3461538 0.3461538), wk = 0.0034130 k( 180) = ( 0.3538462 0.3538461 0.3538461), wk = 0.0034130 k( 181) = ( 0.3615385 0.3615385 0.3615385), wk = 0.0034130 k( 182) = ( 0.3692308 0.3692308 0.3692308), wk = 0.0034130 k( 183) = ( 0.3769231 0.3769231 0.3769231), wk = 0.0034130 k( 184) = ( 0.3846154 0.3846154 0.3846154), wk = 0.0034130 k( 185) = ( 0.3923077 0.3923077 0.3923077), wk = 0.0034130 k( 186) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0034130 k( 187) = ( 0.4076923 0.4076923 0.4076923), wk = 0.0034130 k( 188) = ( 0.4153846 0.4153846 0.4153846), wk = 0.0034130 k( 189) = ( 0.4230769 0.4230769 0.4230769), wk = 0.0034130 k( 190) = ( 0.4307692 0.4307692 0.4307692), wk = 0.0034130 k( 191) = ( 0.4384615 0.4384615 0.4384615), wk = 0.0034130 k( 192) = ( 0.4461539 0.4461538 0.4461538), wk = 0.0034130 k( 193) = ( 0.4538462 0.4538461 0.4538461), wk = 0.0034130 k( 194) = ( 0.4615385 0.4615385 0.4615385), wk = 0.0034130 k( 195) = ( 0.4692308 0.4692308 0.4692308), wk = 0.0034130 k( 196) = ( 0.4769231 0.4769231 0.4769231), wk = 0.0034130 k( 197) = ( 0.4846154 0.4846154 0.4846154), wk = 0.0034130 k( 198) = ( 0.4923077 0.4923077 0.4923077), wk = 0.0034130 k( 199) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034130 k( 200) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034130 k( 201) = ( 0.4907407 0.5000000 0.4907407), wk = 0.0034130 k( 202) = ( 0.4814815 0.5000000 0.4814815), wk = 0.0034130 k( 203) = ( 0.4722222 0.5000000 0.4722222), wk = 0.0034130 k( 204) = ( 0.4629630 0.5000000 0.4629630), wk = 0.0034130 k( 205) = ( 0.4537037 0.5000000 0.4537037), wk = 0.0034130 k( 206) = ( 0.4444444 0.5000000 0.4444444), wk = 0.0034130 k( 207) = ( 0.4351852 0.5000000 0.4351852), wk = 0.0034130 k( 208) = ( 0.4259259 0.5000000 0.4259259), wk = 0.0034130 k( 209) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0034130 k( 210) = ( 0.4074074 0.5000000 0.4074074), wk = 0.0034130 k( 211) = ( 0.3981481 0.5000000 0.3981481), wk = 0.0034130 k( 212) = ( 0.3888889 0.5000000 0.3888889), wk = 0.0034130 k( 213) = ( 0.3796296 0.5000000 0.3796296), wk = 0.0034130 k( 214) = ( 0.3703704 0.5000000 0.3703704), wk = 0.0034130 k( 215) = ( 0.3611111 0.5000000 0.3611111), wk = 0.0034130 k( 216) = ( 0.3518519 0.5000000 0.3518518), wk = 0.0034130 k( 217) = ( 0.3425926 0.5000000 0.3425926), wk = 0.0034130 k( 218) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0034130 k( 219) = ( 0.3240741 0.5000000 0.3240741), wk = 0.0034130 k( 220) = ( 0.3148148 0.5000000 0.3148148), wk = 0.0034130 k( 221) = ( 0.3055556 0.5000000 0.3055556), wk = 0.0034130 k( 222) = ( 0.2962963 0.5000000 0.2962963), wk = 0.0034130 k( 223) = ( 0.2870370 0.5000000 0.2870370), wk = 0.0034130 k( 224) = ( 0.2777778 0.5000000 0.2777778), wk = 0.0034130 k( 225) = ( 0.2685185 0.5000000 0.2685185), wk = 0.0034130 k( 226) = ( 0.2592593 0.5000000 0.2592593), wk = 0.0034130 k( 227) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0034130 k( 228) = ( 0.2407407 0.5000000 0.2407407), wk = 0.0034130 k( 229) = ( 0.2314815 0.5000000 0.2314815), wk = 0.0034130 k( 230) = ( 0.2222222 0.5000000 0.2222222), wk = 0.0034130 k( 231) = ( 0.2129630 0.5000000 0.2129630), wk = 0.0034130 k( 232) = ( 0.2037037 0.5000000 0.2037037), wk = 0.0034130 k( 233) = ( 0.1944444 0.5000000 0.1944444), wk = 0.0034130 k( 234) = ( 0.1851852 0.5000000 0.1851852), wk = 0.0034130 k( 235) = ( 0.1759259 0.5000000 0.1759259), wk = 0.0034130 k( 236) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0034130 k( 237) = ( 0.1574074 0.5000000 0.1574074), wk = 0.0034130 k( 238) = ( 0.1481482 0.5000000 0.1481481), wk = 0.0034130 k( 239) = ( 0.1388889 0.5000000 0.1388889), wk = 0.0034130 k( 240) = ( 0.1296296 0.5000000 0.1296296), wk = 0.0034130 k( 241) = ( 0.1203704 0.5000000 0.1203704), wk = 0.0034130 k( 242) = ( 0.1111111 0.5000000 0.1111111), wk = 0.0034130 k( 243) = ( 0.1018518 0.5000000 0.1018518), wk = 0.0034130 k( 244) = ( 0.0925926 0.5000000 0.0925926), wk = 0.0034130 k( 245) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0034130 k( 246) = ( 0.0740741 0.5000000 0.0740741), wk = 0.0034130 k( 247) = ( 0.0648148 0.5000000 0.0648148), wk = 0.0034130 k( 248) = ( 0.0555556 0.5000000 0.0555556), wk = 0.0034130 k( 249) = ( 0.0462963 0.5000000 0.0462963), wk = 0.0034130 k( 250) = ( 0.0370370 0.5000000 0.0370370), wk = 0.0034130 k( 251) = ( 0.0277778 0.5000000 0.0277778), wk = 0.0034130 k( 252) = ( 0.0185185 0.5000000 0.0185185), wk = 0.0034130 k( 253) = ( 0.0092593 0.5000000 0.0092593), wk = 0.0034130 k( 254) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0034130 k( 255) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0034130 k( 256) = ( 0.5000000 0.5000000 0.0131579), wk = 0.0034130 k( 257) = ( 0.5000000 0.5000000 0.0263158), wk = 0.0034130 k( 258) = ( 0.5000000 0.5000000 0.0394737), wk = 0.0034130 k( 259) = ( 0.5000000 0.5000000 0.0526316), wk = 0.0034130 k( 260) = ( 0.5000000 0.5000000 0.0657895), wk = 0.0034130 k( 261) = ( 0.5000000 0.5000000 0.0789474), wk = 0.0034130 k( 262) = ( 0.5000000 0.5000000 0.0921053), wk = 0.0034130 k( 263) = ( 0.5000000 0.5000000 0.1052632), wk = 0.0034130 k( 264) = ( 0.5000000 0.5000000 0.1184210), wk = 0.0034130 k( 265) = ( 0.5000000 0.5000000 0.1315789), wk = 0.0034130 k( 266) = ( 0.5000000 0.5000000 0.1447368), wk = 0.0034130 k( 267) = ( 0.5000000 0.5000000 0.1578947), wk = 0.0034130 k( 268) = ( 0.5000000 0.5000000 0.1710526), wk = 0.0034130 k( 269) = ( 0.5000000 0.5000000 0.1842105), wk = 0.0034130 k( 270) = ( 0.5000000 0.5000000 0.1973684), wk = 0.0034130 k( 271) = ( 0.5000000 0.5000000 0.2105263), wk = 0.0034130 k( 272) = ( 0.5000000 0.5000000 0.2236842), wk = 0.0034130 k( 273) = ( 0.5000000 0.5000000 0.2368421), wk = 0.0034130 k( 274) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0034130 k( 275) = ( 0.5000000 0.5000000 0.2631579), wk = 0.0034130 k( 276) = ( 0.5000000 0.5000000 0.2763158), wk = 0.0034130 k( 277) = ( 0.5000000 0.5000000 0.2894737), wk = 0.0034130 k( 278) = ( 0.5000000 0.5000000 0.3026316), wk = 0.0034130 k( 279) = ( 0.5000000 0.5000000 0.3157895), wk = 0.0034130 k( 280) = ( 0.5000000 0.5000000 0.3289474), wk = 0.0034130 k( 281) = ( 0.5000000 0.5000000 0.3421053), wk = 0.0034130 k( 282) = ( 0.5000000 0.5000000 0.3552632), wk = 0.0034130 k( 283) = ( 0.5000000 0.5000000 0.3684210), wk = 0.0034130 k( 284) = ( 0.5000000 0.5000000 0.3815789), wk = 0.0034130 k( 285) = ( 0.5000000 0.5000000 0.3947368), wk = 0.0034130 k( 286) = ( 0.5000000 0.5000000 0.4078947), wk = 0.0034130 k( 287) = ( 0.5000000 0.5000000 0.4210526), wk = 0.0034130 k( 288) = ( 0.5000000 0.5000000 0.4342105), wk = 0.0034130 k( 289) = ( 0.5000000 0.5000000 0.4473684), wk = 0.0034130 k( 290) = ( 0.5000000 0.5000000 0.4605263), wk = 0.0034130 k( 291) = ( 0.5000000 0.5000000 0.4736842), wk = 0.0034130 k( 292) = ( 0.5000000 0.5000000 0.4868421), wk = 0.0034130 k( 293) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034130 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034130 k( 2) = ( 0.0000000 0.0131579 0.0000000), wk = 0.0034130 k( 3) = ( 0.0000000 0.0263158 0.0000000), wk = 0.0034130 k( 4) = ( 0.0000000 0.0394737 0.0000000), wk = 0.0034130 k( 5) = ( 0.0000000 0.0526316 0.0000000), wk = 0.0034130 k( 6) = ( 0.0000000 0.0657895 0.0000000), wk = 0.0034130 k( 7) = ( 0.0000000 0.0789474 0.0000000), wk = 0.0034130 k( 8) = ( 0.0000000 0.0921053 0.0000000), wk = 0.0034130 k( 9) = ( 0.0000000 0.1052632 0.0000000), wk = 0.0034130 k( 10) = ( 0.0000000 0.1184210 0.0000000), wk = 0.0034130 k( 11) = ( 0.0000000 0.1315790 0.0000000), wk = 0.0034130 k( 12) = ( 0.0000000 0.1447368 0.0000000), wk = 0.0034130 k( 13) = ( 0.0000000 0.1578947 0.0000000), wk = 0.0034130 k( 14) = ( 0.0000000 0.1710526 0.0000000), wk = 0.0034130 k( 15) = ( 0.0000000 0.1842105 0.0000000), wk = 0.0034130 k( 16) = ( 0.0000000 0.1973684 0.0000000), wk = 0.0034130 k( 17) = ( 0.0000000 0.2105263 0.0000000), wk = 0.0034130 k( 18) = ( 0.0000000 0.2236842 0.0000000), wk = 0.0034130 k( 19) = ( 0.0000000 0.2368421 0.0000000), wk = 0.0034130 k( 20) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0034130 k( 21) = ( 0.0000000 0.2631579 0.0000000), wk = 0.0034130 k( 22) = ( 0.0000000 0.2763158 0.0000000), wk = 0.0034130 k( 23) = ( 0.0000000 0.2894737 0.0000000), wk = 0.0034130 k( 24) = ( 0.0000000 0.3026316 0.0000000), wk = 0.0034130 k( 25) = ( 0.0000000 0.3157895 0.0000000), wk = 0.0034130 k( 26) = ( 0.0000000 0.3289474 0.0000000), wk = 0.0034130 k( 27) = ( 0.0000000 0.3421053 0.0000000), wk = 0.0034130 k( 28) = ( 0.0000000 0.3552632 0.0000000), wk = 0.0034130 k( 29) = ( 0.0000000 0.3684211 0.0000000), wk = 0.0034130 k( 30) = ( 0.0000000 0.3815789 0.0000000), wk = 0.0034130 k( 31) = ( 0.0000000 0.3947368 0.0000000), wk = 0.0034130 k( 32) = ( 0.0000000 0.4078947 0.0000000), wk = 0.0034130 k( 33) = ( 0.0000000 0.4210526 0.0000000), wk = 0.0034130 k( 34) = ( 0.0000000 0.4342105 0.0000000), wk = 0.0034130 k( 35) = ( 0.0000000 0.4473684 0.0000000), wk = 0.0034130 k( 36) = ( 0.0000000 0.4605263 0.0000000), wk = 0.0034130 k( 37) = ( 0.0000000 0.4736842 0.0000000), wk = 0.0034130 k( 38) = ( 0.0000000 0.4868421 0.0000000), wk = 0.0034130 k( 39) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0034130 k( 40) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0034130 k( 41) = ( 0.0131579 0.5000000 0.0000000), wk = 0.0034130 k( 42) = ( 0.0263158 0.5000000 0.0000000), wk = 0.0034130 k( 43) = ( 0.0394737 0.5000000 0.0000000), wk = 0.0034130 k( 44) = ( 0.0526316 0.5000000 0.0000000), wk = 0.0034130 k( 45) = ( 0.0657895 0.5000000 0.0000000), wk = 0.0034130 k( 46) = ( 0.0789474 0.5000000 0.0000000), wk = 0.0034130 k( 47) = ( 0.0921053 0.5000000 0.0000000), wk = 0.0034130 k( 48) = ( 0.1052632 0.5000000 0.0000000), wk = 0.0034130 k( 49) = ( 0.1184210 0.5000000 0.0000000), wk = 0.0034130 k( 50) = ( 0.1315790 0.5000000 0.0000000), wk = 0.0034130 k( 51) = ( 0.1447368 0.5000000 0.0000000), wk = 0.0034130 k( 52) = ( 0.1578947 0.5000000 0.0000000), wk = 0.0034130 k( 53) = ( 0.1710526 0.5000000 0.0000000), wk = 0.0034130 k( 54) = ( 0.1842105 0.5000000 0.0000000), wk = 0.0034130 k( 55) = ( 0.1973684 0.5000000 0.0000000), wk = 0.0034130 k( 56) = ( 0.2105263 0.5000000 0.0000000), wk = 0.0034130 k( 57) = ( 0.2236842 0.5000000 0.0000000), wk = 0.0034130 k( 58) = ( 0.2368421 0.5000000 0.0000000), wk = 0.0034130 k( 59) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0034130 k( 60) = ( 0.2631579 0.5000000 0.0000000), wk = 0.0034130 k( 61) = ( 0.2763158 0.5000000 0.0000000), wk = 0.0034130 k( 62) = ( 0.2894737 0.5000000 0.0000000), wk = 0.0034130 k( 63) = ( 0.3026316 0.5000000 0.0000000), wk = 0.0034130 k( 64) = ( 0.3157895 0.5000000 0.0000000), wk = 0.0034130 k( 65) = ( 0.3289474 0.5000000 0.0000000), wk = 0.0034130 k( 66) = ( 0.3421053 0.5000000 0.0000000), wk = 0.0034130 k( 67) = ( 0.3552632 0.5000000 0.0000000), wk = 0.0034130 k( 68) = ( 0.3684211 0.5000000 0.0000000), wk = 0.0034130 k( 69) = ( 0.3815789 0.5000000 0.0000000), wk = 0.0034130 k( 70) = ( 0.3947368 0.5000000 0.0000000), wk = 0.0034130 k( 71) = ( 0.4078947 0.5000000 0.0000000), wk = 0.0034130 k( 72) = ( 0.4210526 0.5000000 0.0000000), wk = 0.0034130 k( 73) = ( 0.4342105 0.5000000 -0.0000000), wk = 0.0034130 k( 74) = ( 0.4473684 0.5000000 0.0000000), wk = 0.0034130 k( 75) = ( 0.4605263 0.5000000 0.0000000), wk = 0.0034130 k( 76) = ( 0.4736842 0.5000000 0.0000000), wk = 0.0034130 k( 77) = ( 0.4868421 0.5000000 0.0000000), wk = 0.0034130 k( 78) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034130 k( 79) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034130 k( 80) = ( 0.4907407 0.4907407 0.0000000), wk = 0.0034130 k( 81) = ( 0.4814815 0.4814815 0.0000000), wk = 0.0034130 k( 82) = ( 0.4722222 0.4722222 0.0000000), wk = 0.0034130 k( 83) = ( 0.4629630 0.4629630 0.0000000), wk = 0.0034130 k( 84) = ( 0.4537037 0.4537037 0.0000000), wk = 0.0034130 k( 85) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0034130 k( 86) = ( 0.4351852 0.4351852 0.0000000), wk = 0.0034130 k( 87) = ( 0.4259259 0.4259259 0.0000000), wk = 0.0034130 k( 88) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0034130 k( 89) = ( 0.4074074 0.4074074 0.0000000), wk = 0.0034130 k( 90) = ( 0.3981481 0.3981481 0.0000000), wk = 0.0034130 k( 91) = ( 0.3888889 0.3888889 0.0000000), wk = 0.0034130 k( 92) = ( 0.3796296 0.3796296 0.0000000), wk = 0.0034130 k( 93) = ( 0.3703704 0.3703704 0.0000000), wk = 0.0034130 k( 94) = ( 0.3611111 0.3611111 0.0000000), wk = 0.0034130 k( 95) = ( 0.3518519 0.3518519 0.0000000), wk = 0.0034130 k( 96) = ( 0.3425926 0.3425926 0.0000000), wk = 0.0034130 k( 97) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0034130 k( 98) = ( 0.3240741 0.3240741 0.0000000), wk = 0.0034130 k( 99) = ( 0.3148148 0.3148148 0.0000000), wk = 0.0034130 k( 100) = ( 0.3055556 0.3055556 0.0000000), wk = 0.0034130 k( 101) = ( 0.2962963 0.2962963 0.0000000), wk = 0.0034130 k( 102) = ( 0.2870370 0.2870370 0.0000000), wk = 0.0034130 k( 103) = ( 0.2777778 0.2777778 0.0000000), wk = 0.0034130 k( 104) = ( 0.2685185 0.2685185 0.0000000), wk = 0.0034130 k( 105) = ( 0.2592593 0.2592593 0.0000000), wk = 0.0034130 k( 106) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0034130 k( 107) = ( 0.2407407 0.2407407 0.0000000), wk = 0.0034130 k( 108) = ( 0.2314815 0.2314815 0.0000000), wk = 0.0034130 k( 109) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0034130 k( 110) = ( 0.2129630 0.2129630 0.0000000), wk = 0.0034130 k( 111) = ( 0.2037037 0.2037037 0.0000000), wk = 0.0034130 k( 112) = ( 0.1944444 0.1944444 0.0000000), wk = 0.0034130 k( 113) = ( 0.1851852 0.1851852 0.0000000), wk = 0.0034130 k( 114) = ( 0.1759259 0.1759259 0.0000000), wk = 0.0034130 k( 115) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0034130 k( 116) = ( 0.1574074 0.1574074 0.0000000), wk = 0.0034130 k( 117) = ( 0.1481482 0.1481482 0.0000000), wk = 0.0034130 k( 118) = ( 0.1388889 0.1388889 0.0000000), wk = 0.0034130 k( 119) = ( 0.1296296 0.1296296 0.0000000), wk = 0.0034130 k( 120) = ( 0.1203704 0.1203704 0.0000000), wk = 0.0034130 k( 121) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0034130 k( 122) = ( 0.1018518 0.1018518 0.0000000), wk = 0.0034130 k( 123) = ( 0.0925926 0.0925926 0.0000000), wk = 0.0034130 k( 124) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0034130 k( 125) = ( 0.0740741 0.0740741 0.0000000), wk = 0.0034130 k( 126) = ( 0.0648148 0.0648148 0.0000000), wk = 0.0034130 k( 127) = ( 0.0555556 0.0555556 0.0000000), wk = 0.0034130 k( 128) = ( 0.0462963 0.0462963 0.0000000), wk = 0.0034130 k( 129) = ( 0.0370370 0.0370370 0.0000000), wk = 0.0034130 k( 130) = ( 0.0277778 0.0277778 0.0000000), wk = 0.0034130 k( 131) = ( 0.0185185 0.0185185 0.0000000), wk = 0.0034130 k( 132) = ( 0.0092593 0.0092593 0.0000000), wk = 0.0034130 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034130 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034130 k( 135) = ( 0.0076923 0.0076923 0.0076923), wk = 0.0034130 k( 136) = ( 0.0153846 0.0153846 0.0153846), wk = 0.0034130 k( 137) = ( 0.0230769 0.0230769 0.0230769), wk = 0.0034130 k( 138) = ( 0.0307692 0.0307692 0.0307692), wk = 0.0034130 k( 139) = ( 0.0384615 0.0384615 0.0384615), wk = 0.0034130 k( 140) = ( 0.0461539 0.0461539 0.0461539), wk = 0.0034130 k( 141) = ( 0.0538462 0.0538462 0.0538462), wk = 0.0034130 k( 142) = ( 0.0615385 0.0615385 0.0615385), wk = 0.0034130 k( 143) = ( 0.0692308 0.0692308 0.0692308), wk = 0.0034130 k( 144) = ( 0.0769231 0.0769231 0.0769231), wk = 0.0034130 k( 145) = ( 0.0846154 0.0846154 0.0846154), wk = 0.0034130 k( 146) = ( 0.0923077 0.0923077 0.0923077), wk = 0.0034130 k( 147) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0034130 k( 148) = ( 0.1076923 0.1076923 0.1076923), wk = 0.0034130 k( 149) = ( 0.1153846 0.1153846 0.1153846), wk = 0.0034130 k( 150) = ( 0.1230769 0.1230769 0.1230769), wk = 0.0034130 k( 151) = ( 0.1307692 0.1307692 0.1307692), wk = 0.0034130 k( 152) = ( 0.1384615 0.1384615 0.1384615), wk = 0.0034130 k( 153) = ( 0.1461539 0.1461539 0.1461539), wk = 0.0034130 k( 154) = ( 0.1538461 0.1538461 0.1538461), wk = 0.0034130 k( 155) = ( 0.1615385 0.1615385 0.1615385), wk = 0.0034130 k( 156) = ( 0.1692308 0.1692308 0.1692308), wk = 0.0034130 k( 157) = ( 0.1769231 0.1769231 0.1769231), wk = 0.0034130 k( 158) = ( 0.1846154 0.1846154 0.1846154), wk = 0.0034130 k( 159) = ( 0.1923077 0.1923077 0.1923077), wk = 0.0034130 k( 160) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0034130 k( 161) = ( 0.2076923 0.2076923 0.2076923), wk = 0.0034130 k( 162) = ( 0.2153846 0.2153846 0.2153846), wk = 0.0034130 k( 163) = ( 0.2230769 0.2230769 0.2230769), wk = 0.0034130 k( 164) = ( 0.2307692 0.2307692 0.2307692), wk = 0.0034130 k( 165) = ( 0.2384615 0.2384615 0.2384615), wk = 0.0034130 k( 166) = ( 0.2461539 0.2461539 0.2461539), wk = 0.0034130 k( 167) = ( 0.2538461 0.2538461 0.2538461), wk = 0.0034130 k( 168) = ( 0.2615385 0.2615385 0.2615385), wk = 0.0034130 k( 169) = ( 0.2692308 0.2692308 0.2692308), wk = 0.0034130 k( 170) = ( 0.2769231 0.2769231 0.2769231), wk = 0.0034130 k( 171) = ( 0.2846154 0.2846154 0.2846154), wk = 0.0034130 k( 172) = ( 0.2923077 0.2923077 0.2923077), wk = 0.0034130 k( 173) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0034130 k( 174) = ( 0.3076923 0.3076923 0.3076923), wk = 0.0034130 k( 175) = ( 0.3153846 0.3153846 0.3153846), wk = 0.0034130 k( 176) = ( 0.3230769 0.3230769 0.3230769), wk = 0.0034130 k( 177) = ( 0.3307692 0.3307692 0.3307692), wk = 0.0034130 k( 178) = ( 0.3384615 0.3384615 0.3384615), wk = 0.0034130 k( 179) = ( 0.3461538 0.3461538 0.3461538), wk = 0.0034130 k( 180) = ( 0.3538462 0.3538462 0.3538462), wk = 0.0034130 k( 181) = ( 0.3615385 0.3615385 0.3615385), wk = 0.0034130 k( 182) = ( 0.3692308 0.3692308 0.3692308), wk = 0.0034130 k( 183) = ( 0.3769231 0.3769231 0.3769231), wk = 0.0034130 k( 184) = ( 0.3846154 0.3846154 0.3846154), wk = 0.0034130 k( 185) = ( 0.3923077 0.3923077 0.3923077), wk = 0.0034130 k( 186) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0034130 k( 187) = ( 0.4076923 0.4076923 0.4076923), wk = 0.0034130 k( 188) = ( 0.4153846 0.4153846 0.4153846), wk = 0.0034130 k( 189) = ( 0.4230769 0.4230769 0.4230769), wk = 0.0034130 k( 190) = ( 0.4307692 0.4307692 0.4307692), wk = 0.0034130 k( 191) = ( 0.4384615 0.4384615 0.4384615), wk = 0.0034130 k( 192) = ( 0.4461539 0.4461539 0.4461539), wk = 0.0034130 k( 193) = ( 0.4538462 0.4538462 0.4538462), wk = 0.0034130 k( 194) = ( 0.4615385 0.4615385 0.4615385), wk = 0.0034130 k( 195) = ( 0.4692308 0.4692308 0.4692308), wk = 0.0034130 k( 196) = ( 0.4769231 0.4769231 0.4769231), wk = 0.0034130 k( 197) = ( 0.4846154 0.4846154 0.4846154), wk = 0.0034130 k( 198) = ( 0.4923077 0.4923077 0.4923077), wk = 0.0034130 k( 199) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034130 k( 200) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034130 k( 201) = ( 0.4907407 0.5000000 0.4907407), wk = 0.0034130 k( 202) = ( 0.4814815 0.5000000 0.4814815), wk = 0.0034130 k( 203) = ( 0.4722222 0.5000000 0.4722222), wk = 0.0034130 k( 204) = ( 0.4629630 0.5000000 0.4629630), wk = 0.0034130 k( 205) = ( 0.4537037 0.5000000 0.4537037), wk = 0.0034130 k( 206) = ( 0.4444444 0.5000000 0.4444444), wk = 0.0034130 k( 207) = ( 0.4351852 0.5000000 0.4351852), wk = 0.0034130 k( 208) = ( 0.4259259 0.5000000 0.4259259), wk = 0.0034130 k( 209) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0034130 k( 210) = ( 0.4074074 0.5000000 0.4074074), wk = 0.0034130 k( 211) = ( 0.3981481 0.5000000 0.3981481), wk = 0.0034130 k( 212) = ( 0.3888889 0.5000000 0.3888889), wk = 0.0034130 k( 213) = ( 0.3796296 0.5000000 0.3796296), wk = 0.0034130 k( 214) = ( 0.3703704 0.5000000 0.3703704), wk = 0.0034130 k( 215) = ( 0.3611111 0.5000000 0.3611111), wk = 0.0034130 k( 216) = ( 0.3518519 0.5000000 0.3518519), wk = 0.0034130 k( 217) = ( 0.3425926 0.5000000 0.3425926), wk = 0.0034130 k( 218) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0034130 k( 219) = ( 0.3240741 0.5000000 0.3240741), wk = 0.0034130 k( 220) = ( 0.3148148 0.5000000 0.3148148), wk = 0.0034130 k( 221) = ( 0.3055556 0.5000000 0.3055556), wk = 0.0034130 k( 222) = ( 0.2962963 0.5000000 0.2962963), wk = 0.0034130 k( 223) = ( 0.2870370 0.5000000 0.2870370), wk = 0.0034130 k( 224) = ( 0.2777778 0.5000000 0.2777778), wk = 0.0034130 k( 225) = ( 0.2685185 0.5000000 0.2685185), wk = 0.0034130 k( 226) = ( 0.2592593 0.5000000 0.2592593), wk = 0.0034130 k( 227) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0034130 k( 228) = ( 0.2407407 0.5000000 0.2407407), wk = 0.0034130 k( 229) = ( 0.2314815 0.5000000 0.2314815), wk = 0.0034130 k( 230) = ( 0.2222222 0.5000000 0.2222222), wk = 0.0034130 k( 231) = ( 0.2129630 0.5000000 0.2129630), wk = 0.0034130 k( 232) = ( 0.2037037 0.5000000 0.2037037), wk = 0.0034130 k( 233) = ( 0.1944444 0.5000000 0.1944444), wk = 0.0034130 k( 234) = ( 0.1851852 0.5000000 0.1851852), wk = 0.0034130 k( 235) = ( 0.1759259 0.5000000 0.1759259), wk = 0.0034130 k( 236) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0034130 k( 237) = ( 0.1574074 0.5000000 0.1574074), wk = 0.0034130 k( 238) = ( 0.1481482 0.5000000 0.1481482), wk = 0.0034130 k( 239) = ( 0.1388889 0.5000000 0.1388889), wk = 0.0034130 k( 240) = ( 0.1296296 0.5000000 0.1296296), wk = 0.0034130 k( 241) = ( 0.1203704 0.5000000 0.1203704), wk = 0.0034130 k( 242) = ( 0.1111111 0.5000000 0.1111111), wk = 0.0034130 k( 243) = ( 0.1018518 0.5000000 0.1018518), wk = 0.0034130 k( 244) = ( 0.0925926 0.5000000 0.0925926), wk = 0.0034130 k( 245) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0034130 k( 246) = ( 0.0740741 0.5000000 0.0740741), wk = 0.0034130 k( 247) = ( 0.0648148 0.5000000 0.0648148), wk = 0.0034130 k( 248) = ( 0.0555556 0.5000000 0.0555556), wk = 0.0034130 k( 249) = ( 0.0462963 0.5000000 0.0462963), wk = 0.0034130 k( 250) = ( 0.0370370 0.5000000 0.0370370), wk = 0.0034130 k( 251) = ( 0.0277778 0.5000000 0.0277778), wk = 0.0034130 k( 252) = ( 0.0185185 0.5000000 0.0185185), wk = 0.0034130 k( 253) = ( 0.0092593 0.5000000 0.0092593), wk = 0.0034130 k( 254) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0034130 k( 255) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034130 k( 256) = ( 0.5000000 0.5000000 0.0131579), wk = 0.0034130 k( 257) = ( 0.5000000 0.5000000 0.0263158), wk = 0.0034130 k( 258) = ( 0.5000000 0.5000000 0.0394737), wk = 0.0034130 k( 259) = ( 0.5000000 0.5000000 0.0526316), wk = 0.0034130 k( 260) = ( 0.5000000 0.5000000 0.0657895), wk = 0.0034130 k( 261) = ( 0.5000000 0.5000000 0.0789474), wk = 0.0034130 k( 262) = ( 0.5000000 0.5000000 0.0921053), wk = 0.0034130 k( 263) = ( 0.5000000 0.5000000 0.1052632), wk = 0.0034130 k( 264) = ( 0.5000000 0.5000000 0.1184210), wk = 0.0034130 k( 265) = ( 0.5000000 0.5000000 0.1315790), wk = 0.0034130 k( 266) = ( 0.5000000 0.5000000 0.1447368), wk = 0.0034130 k( 267) = ( 0.5000000 0.5000000 0.1578947), wk = 0.0034130 k( 268) = ( 0.5000000 0.5000000 0.1710526), wk = 0.0034130 k( 269) = ( 0.5000000 0.5000000 0.1842105), wk = 0.0034130 k( 270) = ( 0.5000000 0.5000000 0.1973684), wk = 0.0034130 k( 271) = ( 0.5000000 0.5000000 0.2105263), wk = 0.0034130 k( 272) = ( 0.5000000 0.5000000 0.2236842), wk = 0.0034130 k( 273) = ( 0.5000000 0.5000000 0.2368421), wk = 0.0034130 k( 274) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0034130 k( 275) = ( 0.5000000 0.5000000 0.2631579), wk = 0.0034130 k( 276) = ( 0.5000000 0.5000000 0.2763158), wk = 0.0034130 k( 277) = ( 0.5000000 0.5000000 0.2894737), wk = 0.0034130 k( 278) = ( 0.5000000 0.5000000 0.3026316), wk = 0.0034130 k( 279) = ( 0.5000000 0.5000000 0.3157895), wk = 0.0034130 k( 280) = ( 0.5000000 0.5000000 0.3289474), wk = 0.0034130 k( 281) = ( 0.5000000 0.5000000 0.3421053), wk = 0.0034130 k( 282) = ( 0.5000000 0.5000000 0.3552632), wk = 0.0034130 k( 283) = ( 0.5000000 0.5000000 0.3684211), wk = 0.0034130 k( 284) = ( 0.5000000 0.5000000 0.3815789), wk = 0.0034130 k( 285) = ( 0.5000000 0.5000000 0.3947368), wk = 0.0034130 k( 286) = ( 0.5000000 0.5000000 0.4078947), wk = 0.0034130 k( 287) = ( 0.5000000 0.5000000 0.4210526), wk = 0.0034130 k( 288) = ( 0.5000000 0.5000000 0.4342105), wk = 0.0034130 k( 289) = ( 0.5000000 0.5000000 0.4473684), wk = 0.0034130 k( 290) = ( 0.5000000 0.5000000 0.4605263), wk = 0.0034130 k( 291) = ( 0.5000000 0.5000000 0.4736842), wk = 0.0034130 k( 292) = ( 0.5000000 0.5000000 0.4868421), wk = 0.0034130 k( 293) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034130 Dense grid: 48885 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 23703 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 176, 40) NL pseudopotentials 0.12 Mb ( 88, 93) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1361) G-vector shells 0.00 Mb ( 320) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.43 Mb ( 176, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.11 Mb ( 93, 2, 40) The potential is recalculated from file : ./BaZrO3.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 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.5 secs Computing kpt #: 3 total cpu time spent up to now is 2.9 secs Computing kpt #: 4 total cpu time spent up to now is 3.2 secs Computing kpt #: 5 total cpu time spent up to now is 3.6 secs Computing kpt #: 6 total cpu time spent up to now is 4.0 secs Computing kpt #: 7 total cpu time spent up to now is 4.4 secs Computing kpt #: 8 total cpu time spent up to now is 5.0 secs Computing kpt #: 9 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 5.8 secs Computing kpt #: 10 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 6.6 secs Computing kpt #: 11 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 7.5 secs Computing kpt #: 12 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 8.4 secs Computing kpt #: 13 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 9.2 secs Computing kpt #: 14 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 10.1 secs Computing kpt #: 15 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 11.0 secs Computing kpt #: 16 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 11.8 secs Computing kpt #: 17 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 12.6 secs Computing kpt #: 18 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 13.4 secs Computing kpt #: 19 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 14.3 secs Computing kpt #: 20 total cpu time spent up to now is 14.7 secs Computing kpt #: 21 total cpu time spent up to now is 15.4 secs Computing kpt #: 22 total cpu time spent up to now is 15.9 secs Computing kpt #: 23 total cpu time spent up to now is 16.4 secs Computing kpt #: 24 total cpu time spent up to now is 16.9 secs Computing kpt #: 25 total cpu time spent up to now is 17.6 secs Computing kpt #: 26 total cpu time spent up to now is 18.1 secs Computing kpt #: 27 total cpu time spent up to now is 18.6 secs Computing kpt #: 28 total cpu time spent up to now is 19.2 secs Computing kpt #: 29 total cpu time spent up to now is 19.8 secs Computing kpt #: 30 total cpu time spent up to now is 20.3 secs Computing kpt #: 31 total cpu time spent up to now is 20.7 secs Computing kpt #: 32 total cpu time spent up to now is 21.2 secs Computing kpt #: 33 total cpu time spent up to now is 21.6 secs Computing kpt #: 34 total cpu time spent up to now is 22.0 secs Computing kpt #: 35 total cpu time spent up to now is 22.4 secs Computing kpt #: 36 total cpu time spent up to now is 22.8 secs Computing kpt #: 37 total cpu time spent up to now is 23.3 secs Computing kpt #: 38 total cpu time spent up to now is 23.7 secs Computing kpt #: 39 total cpu time spent up to now is 24.0 secs Computing kpt #: 40 total cpu time spent up to now is 24.4 secs Computing kpt #: 41 total cpu time spent up to now is 24.8 secs Computing kpt #: 42 total cpu time spent up to now is 25.2 secs Computing kpt #: 43 total cpu time spent up to now is 25.6 secs Computing kpt #: 44 total cpu time spent up to now is 25.9 secs Computing kpt #: 45 total cpu time spent up to now is 26.3 secs Computing kpt #: 46 total cpu time spent up to now is 26.6 secs Computing kpt #: 47 total cpu time spent up to now is 27.0 secs Computing kpt #: 48 total cpu time spent up to now is 27.4 secs Computing kpt #: 49 total cpu time spent up to now is 27.7 secs Computing kpt #: 50 total cpu time spent up to now is 28.1 secs Computing kpt #: 51 total cpu time spent up to now is 28.5 secs Computing kpt #: 52 total cpu time spent up to now is 28.8 secs Computing kpt #: 53 total cpu time spent up to now is 29.2 secs Computing kpt #: 54 total cpu time spent up to now is 29.6 secs Computing kpt #: 55 total cpu time spent up to now is 30.1 secs Computing kpt #: 56 total cpu time spent up to now is 30.5 secs Computing kpt #: 57 total cpu time spent up to now is 31.0 secs Computing kpt #: 58 total cpu time spent up to now is 31.7 secs Computing kpt #: 59 total cpu time spent up to now is 32.3 secs Computing kpt #: 60 total cpu time spent up to now is 32.8 secs Computing kpt #: 61 total cpu time spent up to now is 33.2 secs Computing kpt #: 62 total cpu time spent up to now is 33.6 secs Computing kpt #: 63 total cpu time spent up to now is 34.0 secs Computing kpt #: 64 total cpu time spent up to now is 34.4 secs Computing kpt #: 65 total cpu time spent up to now is 34.7 secs Computing kpt #: 66 total cpu time spent up to now is 35.1 secs Computing kpt #: 67 total cpu time spent up to now is 35.4 secs Computing kpt #: 68 total cpu time spent up to now is 35.8 secs Computing kpt #: 69 total cpu time spent up to now is 36.1 secs Computing kpt #: 70 total cpu time spent up to now is 36.4 secs Computing kpt #: 71 total cpu time spent up to now is 36.8 secs Computing kpt #: 72 total cpu time spent up to now is 37.1 secs Computing kpt #: 73 total cpu time spent up to now is 37.4 secs Computing kpt #: 74 total cpu time spent up to now is 37.7 secs Computing kpt #: 75 total cpu time spent up to now is 37.9 secs Computing kpt #: 76 total cpu time spent up to now is 38.2 secs Computing kpt #: 77 total cpu time spent up to now is 38.4 secs Computing kpt #: 78 total cpu time spent up to now is 38.7 secs Computing kpt #: 79 total cpu time spent up to now is 38.9 secs Computing kpt #: 80 total cpu time spent up to now is 39.2 secs Computing kpt #: 81 total cpu time spent up to now is 39.5 secs Computing kpt #: 82 total cpu time spent up to now is 39.7 secs Computing kpt #: 83 total cpu time spent up to now is 40.0 secs Computing kpt #: 84 total cpu time spent up to now is 40.2 secs Computing kpt #: 85 total cpu time spent up to now is 40.6 secs Computing kpt #: 86 total cpu time spent up to now is 40.9 secs Computing kpt #: 87 total cpu time spent up to now is 41.2 secs Computing kpt #: 88 total cpu time spent up to now is 41.6 secs Computing kpt #: 89 total cpu time spent up to now is 41.9 secs Computing kpt #: 90 total cpu time spent up to now is 42.3 secs Computing kpt #: 91 total cpu time spent up to now is 42.7 secs Computing kpt #: 92 total cpu time spent up to now is 43.0 secs Computing kpt #: 93 total cpu time spent up to now is 43.4 secs Computing kpt #: 94 total cpu time spent up to now is 43.8 secs Computing kpt #: 95 total cpu time spent up to now is 44.2 secs Computing kpt #: 96 total cpu time spent up to now is 44.6 secs Computing kpt #: 97 total cpu time spent up to now is 45.1 secs Computing kpt #: 98 total cpu time spent up to now is 45.6 secs Computing kpt #: 99 total cpu time spent up to now is 46.1 secs Computing kpt #: 100 total cpu time spent up to now is 46.6 secs Computing kpt #: 101 total cpu time spent up to now is 47.1 secs Computing kpt #: 102 total cpu time spent up to now is 47.5 secs Computing kpt #: 103 total cpu time spent up to now is 47.9 secs Computing kpt #: 104 total cpu time spent up to now is 48.4 secs Computing kpt #: 105 total cpu time spent up to now is 48.9 secs Computing kpt #: 106 total cpu time spent up to now is 49.4 secs Computing kpt #: 107 total cpu time spent up to now is 49.9 secs Computing kpt #: 108 total cpu time spent up to now is 50.6 secs Computing kpt #: 109 total cpu time spent up to now is 51.3 secs Computing kpt #: 110 total cpu time spent up to now is 52.1 secs Computing kpt #: 111 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 52.9 secs Computing kpt #: 112 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 54.0 secs Computing kpt #: 113 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 54.8 secs Computing kpt #: 114 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 55.7 secs Computing kpt #: 115 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 56.6 secs Computing kpt #: 116 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 57.4 secs Computing kpt #: 117 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 58.3 secs Computing kpt #: 118 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 59.1 secs Computing kpt #: 119 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 60.0 secs Computing kpt #: 120 total cpu time spent up to now is 60.4 secs Computing kpt #: 121 total cpu time spent up to now is 60.8 secs Computing kpt #: 122 total cpu time spent up to now is 61.2 secs Computing kpt #: 123 total cpu time spent up to now is 61.6 secs Computing kpt #: 124 total cpu time spent up to now is 61.9 secs Computing kpt #: 125 total cpu time spent up to now is 62.3 secs Computing kpt #: 126 total cpu time spent up to now is 62.6 secs Computing kpt #: 127 total cpu time spent up to now is 63.0 secs Computing kpt #: 128 total cpu time spent up to now is 63.4 secs Computing kpt #: 129 total cpu time spent up to now is 63.8 secs Computing kpt #: 130 total cpu time spent up to now is 64.1 secs Computing kpt #: 131 total cpu time spent up to now is 64.5 secs Computing kpt #: 132 total cpu time spent up to now is 64.8 secs Computing kpt #: 133 total cpu time spent up to now is 65.2 secs Computing kpt #: 134 total cpu time spent up to now is 65.6 secs Computing kpt #: 135 total cpu time spent up to now is 66.0 secs Computing kpt #: 136 total cpu time spent up to now is 66.3 secs Computing kpt #: 137 total cpu time spent up to now is 66.7 secs Computing kpt #: 138 total cpu time spent up to now is 67.1 secs Computing kpt #: 139 total cpu time spent up to now is 67.4 secs Computing kpt #: 140 total cpu time spent up to now is 67.8 secs Computing kpt #: 141 total cpu time spent up to now is 68.2 secs Computing kpt #: 142 total cpu time spent up to now is 68.5 secs Computing kpt #: 143 total cpu time spent up to now is 68.9 secs Computing kpt #: 144 total cpu time spent up to now is 69.2 secs Computing kpt #: 145 total cpu time spent up to now is 69.6 secs Computing kpt #: 146 total cpu time spent up to now is 69.9 secs Computing kpt #: 147 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 70.7 secs Computing kpt #: 148 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 71.6 secs Computing kpt #: 149 total cpu time spent up to now is 71.9 secs Computing kpt #: 150 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 72.8 secs Computing kpt #: 151 total cpu time spent up to now is 73.3 secs Computing kpt #: 152 total cpu time spent up to now is 73.6 secs Computing kpt #: 153 total cpu time spent up to now is 74.0 secs Computing kpt #: 154 total cpu time spent up to now is 74.3 secs Computing kpt #: 155 total cpu time spent up to now is 74.7 secs Computing kpt #: 156 total cpu time spent up to now is 75.1 secs Computing kpt #: 157 total cpu time spent up to now is 75.4 secs Computing kpt #: 158 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 76.3 secs Computing kpt #: 159 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 77.2 secs Computing kpt #: 160 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 78.1 secs Computing kpt #: 161 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 79.0 secs Computing kpt #: 162 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 79.9 secs Computing kpt #: 163 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 80.8 secs Computing kpt #: 164 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 81.6 secs Computing kpt #: 165 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 82.5 secs Computing kpt #: 166 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 83.4 secs Computing kpt #: 167 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 84.3 secs Computing kpt #: 168 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 85.2 secs Computing kpt #: 169 total cpu time spent up to now is 86.0 secs Computing kpt #: 170 total cpu time spent up to now is 86.6 secs Computing kpt #: 171 total cpu time spent up to now is 87.2 secs Computing kpt #: 172 total cpu time spent up to now is 87.7 secs Computing kpt #: 173 total cpu time spent up to now is 88.2 secs Computing kpt #: 174 total cpu time spent up to now is 88.7 secs Computing kpt #: 175 total cpu time spent up to now is 89.1 secs Computing kpt #: 176 total cpu time spent up to now is 89.6 secs Computing kpt #: 177 total cpu time spent up to now is 90.0 secs Computing kpt #: 178 total cpu time spent up to now is 90.6 secs Computing kpt #: 179 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 91.5 secs Computing kpt #: 180 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 92.3 secs Computing kpt #: 181 total cpu time spent up to now is 93.2 secs Computing kpt #: 182 total cpu time spent up to now is 93.7 secs Computing kpt #: 183 total cpu time spent up to now is 94.3 secs Computing kpt #: 184 total cpu time spent up to now is 94.8 secs Computing kpt #: 185 total cpu time spent up to now is 95.2 secs Computing kpt #: 186 total cpu time spent up to now is 95.7 secs Computing kpt #: 187 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 96.6 secs Computing kpt #: 188 total cpu time spent up to now is 97.3 secs Computing kpt #: 189 total cpu time spent up to now is 97.7 secs Computing kpt #: 190 total cpu time spent up to now is 98.1 secs Computing kpt #: 191 total cpu time spent up to now is 98.5 secs Computing kpt #: 192 total cpu time spent up to now is 98.9 secs Computing kpt #: 193 total cpu time spent up to now is 99.3 secs Computing kpt #: 194 total cpu time spent up to now is 99.8 secs Computing kpt #: 195 total cpu time spent up to now is 100.3 secs Computing kpt #: 196 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 101.1 secs Computing kpt #: 197 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 102.0 secs Computing kpt #: 198 total cpu time spent up to now is 102.3 secs Computing kpt #: 199 total cpu time spent up to now is 102.7 secs Computing kpt #: 200 total cpu time spent up to now is 103.0 secs Computing kpt #: 201 total cpu time spent up to now is 103.4 secs Computing kpt #: 202 total cpu time spent up to now is 103.9 secs Computing kpt #: 203 total cpu time spent up to now is 104.3 secs Computing kpt #: 204 total cpu time spent up to now is 104.7 secs Computing kpt #: 205 total cpu time spent up to now is 105.0 secs Computing kpt #: 206 total cpu time spent up to now is 105.4 secs Computing kpt #: 207 total cpu time spent up to now is 105.8 secs Computing kpt #: 208 total cpu time spent up to now is 106.2 secs Computing kpt #: 209 total cpu time spent up to now is 106.5 secs Computing kpt #: 210 total cpu time spent up to now is 106.8 secs Computing kpt #: 211 total cpu time spent up to now is 107.1 secs Computing kpt #: 212 total cpu time spent up to now is 107.5 secs Computing kpt #: 213 total cpu time spent up to now is 107.8 secs Computing kpt #: 214 total cpu time spent up to now is 108.1 secs Computing kpt #: 215 total cpu time spent up to now is 108.4 secs Computing kpt #: 216 total cpu time spent up to now is 108.7 secs Computing kpt #: 217 total cpu time spent up to now is 109.0 secs Computing kpt #: 218 total cpu time spent up to now is 109.3 secs Computing kpt #: 219 total cpu time spent up to now is 109.7 secs Computing kpt #: 220 total cpu time spent up to now is 110.0 secs Computing kpt #: 221 total cpu time spent up to now is 110.4 secs Computing kpt #: 222 total cpu time spent up to now is 110.8 secs Computing kpt #: 223 total cpu time spent up to now is 111.2 secs Computing kpt #: 224 total cpu time spent up to now is 111.6 secs Computing kpt #: 225 total cpu time spent up to now is 112.0 secs Computing kpt #: 226 total cpu time spent up to now is 112.5 secs Computing kpt #: 227 total cpu time spent up to now is 113.0 secs Computing kpt #: 228 total cpu time spent up to now is 113.8 secs Computing kpt #: 229 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 114.6 secs Computing kpt #: 230 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 115.5 secs Computing kpt #: 231 total cpu time spent up to now is 116.2 secs Computing kpt #: 232 total cpu time spent up to now is 116.8 secs Computing kpt #: 233 total cpu time spent up to now is 117.4 secs Computing kpt #: 234 total cpu time spent up to now is 117.9 secs Computing kpt #: 235 total cpu time spent up to now is 118.4 secs Computing kpt #: 236 total cpu time spent up to now is 119.2 secs Computing kpt #: 237 total cpu time spent up to now is 119.6 secs Computing kpt #: 238 total cpu time spent up to now is 120.0 secs Computing kpt #: 239 total cpu time spent up to now is 120.5 secs Computing kpt #: 240 total cpu time spent up to now is 120.9 secs Computing kpt #: 241 total cpu time spent up to now is 121.3 secs Computing kpt #: 242 total cpu time spent up to now is 121.7 secs Computing kpt #: 243 total cpu time spent up to now is 122.0 secs Computing kpt #: 244 total cpu time spent up to now is 122.3 secs Computing kpt #: 245 total cpu time spent up to now is 122.8 secs Computing kpt #: 246 total cpu time spent up to now is 123.1 secs Computing kpt #: 247 total cpu time spent up to now is 123.4 secs Computing kpt #: 248 total cpu time spent up to now is 123.8 secs Computing kpt #: 249 total cpu time spent up to now is 124.1 secs Computing kpt #: 250 total cpu time spent up to now is 124.5 secs Computing kpt #: 251 total cpu time spent up to now is 124.8 secs Computing kpt #: 252 total cpu time spent up to now is 125.2 secs Computing kpt #: 253 total cpu time spent up to now is 125.6 secs Computing kpt #: 254 total cpu time spent up to now is 126.0 secs Computing kpt #: 255 total cpu time spent up to now is 126.3 secs Computing kpt #: 256 total cpu time spent up to now is 126.5 secs Computing kpt #: 257 total cpu time spent up to now is 126.7 secs Computing kpt #: 258 total cpu time spent up to now is 127.0 secs Computing kpt #: 259 total cpu time spent up to now is 127.2 secs Computing kpt #: 260 total cpu time spent up to now is 127.5 secs Computing kpt #: 261 total cpu time spent up to now is 127.7 secs Computing kpt #: 262 total cpu time spent up to now is 128.0 secs Computing kpt #: 263 total cpu time spent up to now is 128.3 secs Computing kpt #: 264 total cpu time spent up to now is 128.5 secs Computing kpt #: 265 total cpu time spent up to now is 128.7 secs Computing kpt #: 266 total cpu time spent up to now is 129.0 secs Computing kpt #: 267 total cpu time spent up to now is 129.3 secs Computing kpt #: 268 total cpu time spent up to now is 129.5 secs Computing kpt #: 269 total cpu time spent up to now is 129.8 secs Computing kpt #: 270 total cpu time spent up to now is 130.0 secs Computing kpt #: 271 total cpu time spent up to now is 130.3 secs Computing kpt #: 272 total cpu time spent up to now is 130.6 secs Computing kpt #: 273 total cpu time spent up to now is 130.8 secs Computing kpt #: 274 total cpu time spent up to now is 131.1 secs Computing kpt #: 275 total cpu time spent up to now is 131.4 secs Computing kpt #: 276 total cpu time spent up to now is 131.6 secs Computing kpt #: 277 total cpu time spent up to now is 131.9 secs Computing kpt #: 278 total cpu time spent up to now is 132.1 secs Computing kpt #: 279 total cpu time spent up to now is 132.4 secs Computing kpt #: 280 total cpu time spent up to now is 132.6 secs Computing kpt #: 281 total cpu time spent up to now is 132.9 secs Computing kpt #: 282 total cpu time spent up to now is 133.2 secs Computing kpt #: 283 total cpu time spent up to now is 133.5 secs Computing kpt #: 284 total cpu time spent up to now is 133.8 secs Computing kpt #: 285 total cpu time spent up to now is 134.2 secs Computing kpt #: 286 total cpu time spent up to now is 134.5 secs Computing kpt #: 287 total cpu time spent up to now is 134.9 secs Computing kpt #: 288 total cpu time spent up to now is 135.3 secs Computing kpt #: 289 total cpu time spent up to now is 135.8 secs Computing kpt #: 290 total cpu time spent up to now is 136.2 secs Computing kpt #: 291 total cpu time spent up to now is 136.6 secs Computing kpt #: 292 total cpu time spent up to now is 136.9 secs Computing kpt #: 293 total cpu time spent up to now is 137.3 secs ethr = 3.13E-08, avg # of iterations = 52.8 total cpu time spent up to now is 137.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2945 PWs) bands (ev): -17.1120 -17.1120 -8.3238 -8.3238 -7.8898 -7.8898 -7.8898 -7.8898 -3.6655 -3.6655 -1.6768 -1.6768 -1.6768 -1.6768 6.3865 6.3865 6.6805 6.6805 6.6805 6.6805 7.2666 7.2666 7.2666 7.2666 7.2819 7.2819 8.1889 8.1889 8.3125 8.3125 8.3125 8.3125 11.1118 11.1118 11.1118 11.1118 11.1921 11.1921 12.8295 12.8295 k = 0.0000 0.0132-0.0000 ( 2945 PWs) bands (ev): -17.1119 -17.1119 -8.3236 -8.3236 -7.8897 -7.8897 -7.8894 -7.8894 -3.6652 -3.6652 -1.6766 -1.6766 -1.6765 -1.6765 6.3855 6.3855 6.6785 6.6785 6.6799 6.6799 7.2645 7.2645 7.2650 7.2650 7.2800 7.2800 8.1862 8.1862 8.3078 8.3078 8.3115 8.3115 11.1137 11.1137 11.1164 11.1164 11.1955 11.1955 12.8324 12.8325 k = 0.0000 0.0263-0.0000 ( 2945 PWs) bands (ev): -17.1116 -17.1116 -8.3232 -8.3232 -7.8896 -7.8896 -7.8883 -7.8883 -3.6646 -3.6646 -1.6762 -1.6762 -1.6757 -1.6757 6.3821 6.3821 6.6723 6.6723 6.6781 6.6781 7.2583 7.2583 7.2601 7.2601 7.2746 7.2746 8.1775 8.1775 8.2947 8.2947 8.3086 8.3086 11.1188 11.1188 11.1304 11.1304 11.2060 11.2060 12.8412 12.8414 k = 0.0000 0.0395-0.0000 ( 2949 PWs) bands (ev): -17.1112 -17.1112 -8.3225 -8.3225 -7.8894 -7.8894 -7.8863 -7.8863 -3.6635 -3.6635 -1.6754 -1.6754 -1.6743 -1.6743 6.3765 6.3765 6.6622 6.6622 6.6750 6.6750 7.2479 7.2479 7.2517 7.2517 7.2658 7.2658 8.1611 8.1611 8.2755 8.2755 8.3039 8.3039 11.1261 11.1261 11.1535 11.1535 11.2248 11.2248 12.8559 12.8560 k = 0.0000 0.0526-0.0000 ( 2949 PWs) bands (ev): -17.1105 -17.1105 -8.3216 -8.3216 -7.8892 -7.8892 -7.8835 -7.8835 -3.6620 -3.6620 -1.6744 -1.6744 -1.6723 -1.6723 6.3683 6.3683 6.6484 6.6484 6.6707 6.6707 7.2335 7.2335 7.2394 7.2394 7.2544 7.2544 8.1341 8.1341 8.2538 8.2538 8.2975 8.2975 11.1341 11.1341 11.1854 11.1854 11.2526 11.2526 12.8758 12.8766 k = 0.0000 0.0658-0.0000 ( 2949 PWs) bands (ev): -17.1097 -17.1097 -8.3206 -8.3206 -7.8888 -7.8888 -7.8798 -7.8798 -3.6601 -3.6601 -1.6730 -1.6730 -1.6698 -1.6698 6.3573 6.3573 6.6311 6.6311 6.6653 6.6653 7.2154 7.2154 7.2230 7.2230 7.2407 7.2407 8.0941 8.0941 8.2333 8.2333 8.2896 8.2896 11.1424 11.1424 11.2258 11.2258 11.2898 11.2898 12.9023 12.9028 k = 0.0000 0.0789-0.0000 ( 2953 PWs) bands (ev): -17.1087 -17.1087 -8.3197 -8.3197 -7.8884 -7.8884 -7.8749 -7.8749 -3.6578 -3.6578 -1.6714 -1.6714 -1.6668 -1.6668 6.3428 6.3428 6.6109 6.6109 6.6586 6.6586 7.1938 7.1938 7.2028 7.2028 7.2252 7.2252 8.0412 8.0412 8.2153 8.2153 8.2805 8.2805 11.1510 11.1510 11.2741 11.2741 11.3357 11.3357 12.9332 12.9341 k = 0.0000 0.0921-0.0000 ( 2954 PWs) bands (ev): -17.1075 -17.1075 -8.3189 -8.3189 -7.8879 -7.8879 -7.8689 -7.8689 -3.6551 -3.6551 -1.6695 -1.6695 -1.6633 -1.6633 6.3245 6.3245 6.5883 6.5883 6.6508 6.6508 7.1689 7.1689 7.1791 7.1791 7.2077 7.2077 7.9777 7.9777 8.1991 8.1991 8.2702 8.2702 11.1599 11.1599 11.3298 11.3298 11.3898 11.3898 12.9689 12.9706 k = 0.0000 0.1053-0.0000 ( 2954 PWs) bands (ev): -17.1061 -17.1061 -8.3184 -8.3184 -7.8874 -7.8874 -7.8617 -7.8617 -3.6521 -3.6521 -1.6674 -1.6674 -1.6594 -1.6594 6.3013 6.3013 6.5641 6.5641 6.6419 6.6419 7.1410 7.1410 7.1523 7.1523 7.1883 7.1883 7.9059 7.9059 8.1840 8.1840 8.2591 8.2591 11.1694 11.1694 11.3924 11.3924 11.4513 11.4513 13.0093 13.0119 k = 0.0000 0.1184-0.0000 ( 2958 PWs) bands (ev): -17.1046 -17.1046 -8.3183 -8.3183 -7.8868 -7.8868 -7.8530 -7.8530 -3.6487 -3.6487 -1.6650 -1.6650 -1.6549 -1.6549 6.2725 6.2725 6.5392 6.5392 6.6318 6.6318 7.1104 7.1104 7.1229 7.1229 7.1673 7.1673 7.8281 7.8281 8.1694 8.1694 8.2473 8.2473 11.1796 11.1796 11.4613 11.4613 11.5194 11.5194 13.0550 13.0615 k = 0.0000 0.1316-0.0000 ( 2966 PWs) bands (ev): -17.1030 -17.1030 -8.3188 -8.3188 -7.8861 -7.8861 -7.8429 -7.8429 -3.6450 -3.6450 -1.6624 -1.6624 -1.6501 -1.6501 6.2372 6.2372 6.5145 6.5145 6.6207 6.6207 7.0776 7.0776 7.0913 7.0913 7.1446 7.1446 7.7461 7.7461 8.1551 8.1551 8.2351 8.2351 11.1905 11.1905 11.5359 11.5359 11.5934 11.5934 13.1041 13.1050 k = 0.0000 0.1447-0.0000 ( 2962 PWs) bands (ev): -17.1012 -17.1012 -8.3200 -8.3200 -7.8854 -7.8854 -7.8312 -7.8312 -3.6411 -3.6411 -1.6595 -1.6595 -1.6449 -1.6449 6.1947 6.1947 6.4907 6.4907 6.6085 6.6085 7.0429 7.0429 7.0580 7.0580 7.1205 7.1205 7.6617 7.6617 8.1410 8.1410 8.2226 8.2226 11.2021 11.2021 11.6155 11.6155 11.6728 11.6728 13.1581 13.1611 k = 0.0000 0.1579-0.0000 ( 2954 PWs) bands (ev): -17.0993 -17.0993 -8.3219 -8.3219 -7.8846 -7.8846 -7.8179 -7.8179 -3.6369 -3.6369 -1.6565 -1.6565 -1.6393 -1.6393 6.1447 6.1447 6.4682 6.4682 6.5953 6.5953 7.0067 7.0067 7.0233 7.0233 7.0952 7.0952 7.5763 7.5763 8.1271 8.1271 8.2099 8.2099 11.2145 11.2145 11.6996 11.6996 11.7568 11.7568 13.2150 13.2250 k = 0.0000 0.1711-0.0000 ( 2958 PWs) bands (ev): -17.0973 -17.0973 -8.3245 -8.3245 -7.8838 -7.8838 -7.8031 -7.8031 -3.6325 -3.6325 -1.6533 -1.6533 -1.6334 -1.6334 6.0873 6.0873 6.4470 6.4470 6.5812 6.5812 6.9692 6.9692 6.9877 6.9877 7.0688 7.0688 7.4912 7.4912 8.1134 8.1134 8.1973 8.1973 11.2276 11.2276 11.7877 11.7877 11.8448 11.8448 13.2773 13.2830 k = 0.0000 0.1842-0.0000 ( 2958 PWs) bands (ev): -17.0952 -17.0952 -8.3279 -8.3279 -7.8829 -7.8829 -7.7867 -7.7867 -3.6279 -3.6279 -1.6500 -1.6500 -1.6272 -1.6272 6.0229 6.0229 6.4272 6.4272 6.5661 6.5661 6.9309 6.9309 6.9514 6.9514 7.0417 7.0417 7.4075 7.4075 8.1001 8.1001 8.1847 8.1847 11.2413 11.2413 11.8790 11.8790 11.9363 11.9363 13.3384 13.3403 k = 0.0000 0.1974-0.0000 ( 2958 PWs) bands (ev): -17.0930 -17.0930 -8.3321 -8.3321 -7.8821 -7.8821 -7.7689 -7.7689 -3.6231 -3.6231 -1.6465 -1.6465 -1.6207 -1.6207 5.9521 5.9521 6.4085 6.4085 6.5502 6.5502 6.8921 6.8921 6.9150 6.9150 7.0140 7.0140 7.3262 7.3262 8.0870 8.0870 8.1723 8.1723 11.2556 11.2556 11.9732 11.9732 12.0307 12.0307 13.4035 13.4159 k = 0.0000 0.2105-0.0000 ( 2970 PWs) bands (ev): -17.0908 -17.0908 -8.3370 -8.3370 -7.8811 -7.8811 -7.7497 -7.7497 -3.6182 -3.6182 -1.6429 -1.6429 -1.6141 -1.6141 5.8757 5.8757 6.3906 6.3906 6.5335 6.5335 6.8531 6.8531 6.8786 6.8786 6.9859 6.9859 7.2478 7.2478 8.0743 8.0743 8.1602 8.1602 11.2705 11.2705 12.0696 12.0696 12.1274 12.1274 13.4710 13.4715 k = 0.0000 0.2237-0.0000 ( 2970 PWs) bands (ev): -17.0885 -17.0885 -8.3426 -8.3426 -7.8802 -7.8802 -7.7293 -7.7293 -3.6133 -3.6133 -1.6393 -1.6393 -1.6073 -1.6073 5.7945 5.7945 6.3734 6.3734 6.5161 6.5161 6.8142 6.8142 6.8426 6.8426 6.9577 6.9577 7.1730 7.1730 8.0621 8.0621 8.1485 8.1485 11.2858 11.2858 12.1677 12.1677 12.2260 12.2260 13.5401 13.5402 k = 0.0000 0.2368-0.0000 ( 2970 PWs) bands (ev): -17.0862 -17.0862 -8.3488 -8.3488 -7.8793 -7.8793 -7.7079 -7.7079 -3.6083 -3.6083 -1.6355 -1.6355 -1.6005 -1.6005 5.7094 5.7094 6.3568 6.3568 6.4981 6.4981 6.7757 6.7757 6.8073 6.8073 6.9295 6.9295 7.1020 7.1020 8.0503 8.0503 8.1371 8.1371 11.3015 11.3015 12.2671 12.2671 12.3257 12.3257 13.6104 13.6104 k = 0.0000 0.2500-0.0000 ( 2962 PWs) bands (ev): -17.0839 -17.0839 -8.3554 -8.3554 -7.8783 -7.8783 -7.6856 -7.6856 -3.6032 -3.6032 -1.6318 -1.6318 -1.5935 -1.5935 5.6214 5.6214 6.3407 6.3407 6.4795 6.4795 6.7378 6.7378 6.7730 6.7730 6.9015 6.9015 7.0350 7.0350 8.0390 8.0390 8.1262 8.1262 11.3175 11.3175 12.3671 12.3671 12.4263 12.4263 13.6815 13.6815 k = 0.0000 0.2632-0.0000 ( 2970 PWs) bands (ev): -17.0815 -17.0815 -8.3625 -8.3625 -7.8774 -7.8774 -7.6627 -7.6627 -3.5982 -3.5982 -1.6280 -1.6280 -1.5866 -1.5866 5.5316 5.5316 6.3250 6.3250 6.4605 6.4605 6.7008 6.7008 6.7399 6.7399 6.8739 6.8739 6.9720 6.9720 8.0281 8.0281 8.1157 8.1157 11.3336 11.3336 12.4672 12.4672 12.5270 12.5270 13.7529 13.7529 k = 0.0000 0.2763-0.0000 ( 2974 PWs) bands (ev): -17.0792 -17.0792 -8.3699 -8.3699 -7.8764 -7.8764 -7.6393 -7.6393 -3.5933 -3.5933 -1.6242 -1.6242 -1.5797 -1.5797 5.4408 5.4408 6.3097 6.3097 6.4412 6.4412 6.6649 6.6649 6.7081 6.7081 6.8468 6.8468 6.9131 6.9131 8.0179 8.0179 8.1058 8.1058 11.3499 11.3499 12.5669 12.5669 12.6273 12.6273 13.8242 13.8242 k = 0.0000 0.2895-0.0000 ( 2974 PWs) bands (ev): -17.0769 -17.0769 -8.3774 -8.3774 -7.8755 -7.8755 -7.6156 -7.6156 -3.5884 -3.5884 -1.6205 -1.6205 -1.5728 -1.5728 5.3501 5.3501 6.2949 6.2949 6.4217 6.4217 6.6303 6.6303 6.6779 6.6779 6.8205 6.8205 6.8580 6.8580 8.0082 8.0082 8.0964 8.0964 11.3661 11.3661 12.6658 12.6658 12.7268 12.7268 13.8949 13.8949 k = 0.0000 0.3026-0.0000 ( 2966 PWs) bands (ev): -17.0746 -17.0746 -8.3851 -8.3851 -7.8746 -7.8746 -7.5920 -7.5920 -3.5837 -3.5837 -1.6169 -1.6169 -1.5661 -1.5661 5.2603 5.2603 6.2805 6.2805 6.4022 6.4022 6.5971 6.5971 6.6494 6.6494 6.7951 6.7951 6.8067 6.8067 7.9990 7.9990 8.0875 8.0875 11.3822 11.3822 12.7632 12.7632 12.8248 12.8248 13.9646 13.9646 k = 0.0000 0.3158-0.0000 ( 2962 PWs) bands (ev): -17.0724 -17.0724 -8.3927 -8.3927 -7.8737 -7.8737 -7.5685 -7.5685 -3.5790 -3.5790 -1.6134 -1.6134 -1.5596 -1.5596 5.1725 5.1725 6.2666 6.2666 6.3828 6.3828 6.5656 6.5656 6.6226 6.6226 6.7592 6.7592 6.7706 6.7706 7.9904 7.9904 8.0792 8.0792 11.3981 11.3981 12.8585 12.8585 12.9209 12.9209 14.0329 14.0329 k = 0.0000 0.3289-0.0000 ( 2962 PWs) bands (ev): -17.0703 -17.0703 -8.4003 -8.4003 -7.8729 -7.8729 -7.5454 -7.5454 -3.5746 -3.5746 -1.6099 -1.6099 -1.5533 -1.5533 5.0873 5.0873 6.2533 6.2533 6.3637 6.3637 6.5358 6.5358 6.5976 6.5976 6.7151 6.7151 6.7473 6.7473 7.9824 7.9824 8.0715 8.0715 11.4135 11.4135 12.9513 12.9513 13.0144 13.0144 14.0992 14.0992 k = 0.0000 0.3421-0.0000 ( 2946 PWs) bands (ev): -17.0683 -17.0683 -8.4077 -8.4077 -7.8720 -7.8720 -7.5230 -7.5230 -3.5704 -3.5704 -1.6066 -1.6066 -1.5473 -1.5473 5.0055 5.0055 6.2405 6.2405 6.3451 6.3451 6.5079 6.5079 6.5745 6.5745 6.6746 6.6746 6.7253 6.7253 7.9750 7.9750 8.0643 8.0643 11.4285 11.4285 13.0408 13.0408 13.1046 13.1046 14.1631 14.1631 k = 0.0000 0.3553-0.0000 ( 2946 PWs) bands (ev): -17.0664 -17.0664 -8.4148 -8.4148 -7.8713 -7.8713 -7.5015 -7.5015 -3.5664 -3.5664 -1.6035 -1.6035 -1.5416 -1.5416 4.9278 4.9278 6.2284 6.2284 6.3272 6.3272 6.4820 6.4820 6.5533 6.5533 6.6374 6.6374 6.7047 6.7047 7.9682 7.9682 8.0577 8.0577 11.4429 11.4429 13.1266 13.1266 13.1911 13.1911 14.2242 14.2242 k = 0.0000 0.3684-0.0000 ( 2954 PWs) bands (ev): -17.0645 -17.0645 -8.4215 -8.4215 -7.8705 -7.8705 -7.4810 -7.4810 -3.5627 -3.5627 -1.6006 -1.6006 -1.5362 -1.5362 4.8549 4.8549 6.2171 6.2171 6.3102 6.3102 6.4582 6.4582 6.5339 6.5339 6.6036 6.6036 6.6855 6.6855 7.9620 7.9620 8.0517 8.0517 11.4565 11.4565 13.2080 13.2080 13.2732 13.2732 14.2820 14.2820 k = 0.0000 0.3816-0.0000 ( 2950 PWs) bands (ev): -17.0629 -17.0629 -8.4278 -8.4278 -7.8699 -7.8699 -7.4618 -7.4618 -3.5593 -3.5593 -1.5979 -1.5979 -1.5312 -1.5312 4.7872 4.7872 6.2065 6.2065 6.2943 6.2943 6.4366 6.4366 6.5164 6.5164 6.5730 6.5730 6.6679 6.6679 7.9563 7.9563 8.0463 8.0463 11.4693 11.4693 13.2843 13.2843 13.3502 13.3502 14.3360 14.3360 k = 0.0000 0.3947-0.0000 ( 2938 PWs) bands (ev): -17.0613 -17.0613 -8.4337 -8.4337 -7.8692 -7.8692 -7.4440 -7.4440 -3.5561 -3.5561 -1.5954 -1.5954 -1.5266 -1.5266 4.7254 4.7254 6.1969 6.1969 6.2796 6.2796 6.4171 6.4171 6.5008 6.5008 6.5456 6.5456 6.6519 6.6519 7.9513 7.9513 8.0415 8.0415 11.4811 11.4811 13.3549 13.3549 13.4214 13.4214 14.3859 14.3859 k = 0.0000 0.4079-0.0000 ( 2938 PWs) bands (ev): -17.0600 -17.0600 -8.4390 -8.4390 -7.8687 -7.8687 -7.4279 -7.4279 -3.5533 -3.5533 -1.5932 -1.5932 -1.5225 -1.5225 4.6697 4.6697 6.1881 6.1881 6.2662 6.2662 6.3999 6.3999 6.4870 6.4870 6.5214 6.5214 6.6377 6.6377 7.9469 7.9469 8.0372 8.0372 11.4918 11.4918 13.4191 13.4191 13.4862 13.4862 14.4311 14.4311 k = 0.0000 0.4211-0.0000 ( 2942 PWs) bands (ev): -17.0587 -17.0587 -8.4436 -8.4436 -7.8682 -7.8682 -7.4136 -7.4136 -3.5508 -3.5508 -1.5912 -1.5912 -1.5189 -1.5189 4.6208 4.6208 6.1804 6.1804 6.2544 6.2544 6.3850 6.3850 6.4751 6.4751 6.5005 6.5005 6.6252 6.6252 7.9431 7.9431 8.0336 8.0336 11.5013 11.5013 13.4764 13.4764 13.5441 13.5441 14.4712 14.4712 k = 0.0000 0.4342-0.0000 ( 2930 PWs) bands (ev): -17.0577 -17.0577 -8.4477 -8.4477 -7.8678 -7.8678 -7.4012 -7.4012 -3.5487 -3.5487 -1.5895 -1.5895 -1.5158 -1.5158 4.5787 4.5787 6.1737 6.1737 6.2442 6.2442 6.3725 6.3725 6.4650 6.4650 6.4827 6.4827 6.6145 6.6145 7.9398 7.9398 8.0304 8.0304 11.5095 11.5095 13.5261 13.5261 13.5942 13.5942 14.5060 14.5060 k = 0.0000 0.4474-0.0000 ( 2930 PWs) bands (ev): -17.0568 -17.0568 -8.4511 -8.4511 -7.8674 -7.8674 -7.3909 -7.3909 -3.5470 -3.5470 -1.5881 -1.5881 -1.5132 -1.5132 4.5440 4.5440 6.1681 6.1681 6.2357 6.2357 6.3622 6.3622 6.4568 6.4568 6.4681 6.4681 6.6057 6.6057 7.9372 7.9372 8.0279 8.0279 11.5164 11.5164 13.5676 13.5676 13.6362 13.6362 14.5349 14.5349 k = 0.0000 0.4605-0.0000 ( 2934 PWs) bands (ev): -17.0562 -17.0562 -8.4537 -8.4537 -7.8672 -7.8672 -7.3828 -7.3828 -3.5456 -3.5456 -1.5870 -1.5870 -1.5112 -1.5112 4.5167 4.5167 6.1638 6.1638 6.2291 6.2291 6.3542 6.3542 6.4504 6.4504 6.4567 6.4567 6.5989 6.5989 7.9351 7.9351 8.0259 8.0259 11.5218 11.5218 13.6005 13.6005 13.6694 13.6694 14.5578 14.5578 k = 0.0000 0.4737-0.0000 ( 2934 PWs) bands (ev): -17.0557 -17.0557 -8.4556 -8.4556 -7.8670 -7.8670 -7.3769 -7.3769 -3.5446 -3.5446 -1.5862 -1.5862 -1.5097 -1.5097 4.4971 4.4971 6.1606 6.1606 6.2242 6.2242 6.3485 6.3485 6.4458 6.4458 6.4486 6.4486 6.5940 6.5940 7.9336 7.9336 8.0245 8.0245 11.5257 11.5257 13.6243 13.6243 13.6934 13.6934 14.5744 14.5744 k = 0.0000 0.4868-0.0000 ( 2946 PWs) bands (ev): -17.0554 -17.0554 -8.4568 -8.4568 -7.8669 -7.8669 -7.3734 -7.3734 -3.5440 -3.5440 -1.5857 -1.5857 -1.5089 -1.5089 4.4853 4.4853 6.1587 6.1587 6.2213 6.2213 6.3451 6.3451 6.4431 6.4431 6.4437 6.4437 6.5910 6.5910 7.9327 7.9327 8.0237 8.0237 11.5280 11.5280 13.6387 13.6387 13.7079 13.7079 14.5844 14.5844 k = 0.0000 0.5000-0.0000 ( 2946 PWs) bands (ev): -17.0553 -17.0553 -8.4571 -8.4571 -7.8668 -7.8668 -7.3722 -7.3722 -3.5438 -3.5438 -1.5856 -1.5856 -1.5086 -1.5086 4.4813 4.4813 6.1581 6.1581 6.2204 6.2204 6.3440 6.3440 6.4421 6.4421 6.4421 6.4421 6.5900 6.5900 7.9325 7.9325 8.0234 8.0234 11.5288 11.5288 13.6435 13.6435 13.7128 13.7128 14.5877 14.5877 k = 0.0000 0.5000-0.0000 ( 2946 PWs) bands (ev): -17.0553 -17.0553 -8.4571 -8.4571 -7.8668 -7.8668 -7.3722 -7.3722 -3.5438 -3.5438 -1.5856 -1.5856 -1.5086 -1.5086 4.4813 4.4813 6.1581 6.1581 6.2204 6.2204 6.3440 6.3440 6.4421 6.4421 6.4421 6.4421 6.5900 6.5900 7.9325 7.9325 8.0234 8.0234 11.5288 11.5288 13.6435 13.6435 13.7128 13.7128 14.5877 14.5877 k = 0.0132 0.5000-0.0000 ( 2942 PWs) bands (ev): -17.0552 -17.0552 -8.4564 -8.4564 -7.8664 -7.8664 -7.3724 -7.3724 -3.5439 -3.5439 -1.5856 -1.5856 -1.5090 -1.5090 4.4812 4.4812 6.1573 6.1573 6.2199 6.2199 6.3164 6.3164 6.4058 6.4058 6.4926 6.4926 6.6033 6.6033 7.9289 7.9289 8.0197 8.0197 11.5330 11.5330 13.6434 13.6434 13.7127 13.7127 14.5902 14.5902 k = 0.0263 0.5000-0.0000 ( 2936 PWs) bands (ev): -17.0550 -17.0550 -8.4540 -8.4540 -7.8653 -7.8653 -7.3732 -7.3732 -3.5442 -3.5442 -1.5858 -1.5858 -1.5101 -1.5101 4.4808 4.4808 6.1546 6.1546 6.2184 6.2184 6.2523 6.2523 6.3923 6.3923 6.5266 6.5266 6.6474 6.6474 7.9179 7.9179 8.0093 8.0093 11.5453 11.5453 13.6433 13.6433 13.7126 13.7126 14.5976 14.5976 k = 0.0395 0.5000-0.0000 ( 2932 PWs) bands (ev): -17.0547 -17.0547 -8.4502 -8.4502 -7.8635 -7.8635 -7.3745 -7.3745 -3.5448 -3.5448 -1.5861 -1.5861 -1.5120 -1.5120 4.4801 4.4801 6.1440 6.1440 6.1836 6.1836 6.2160 6.2160 6.3836 6.3836 6.5448 6.5448 6.7130 6.7130 7.8983 7.8983 7.9939 7.9939 11.5658 11.5658 13.6431 13.6431 13.7123 13.7123 14.6100 14.6100 k = 0.0526 0.5000-0.0000 ( 2940 PWs) bands (ev): -17.0542 -17.0542 -8.4448 -8.4448 -7.8610 -7.8610 -7.3763 -7.3763 -3.5455 -3.5455 -1.5866 -1.5866 -1.5146 -1.5146 4.4792 4.4792 6.0871 6.0871 6.1569 6.1569 6.2123 6.2123 6.3742 6.3742 6.5588 6.5588 6.7862 6.7862 7.8689 7.8689 7.9755 7.9755 11.5940 11.5940 13.6430 13.6430 13.7122 13.7122 14.6270 14.6270 k = 0.0658 0.5000-0.0000 ( 2948 PWs) bands (ev): -17.0536 -17.0536 -8.4380 -8.4380 -7.8577 -7.8577 -7.3785 -7.3785 -3.5465 -3.5465 -1.5872 -1.5872 -1.5178 -1.5178 4.4781 4.4781 6.0087 6.0087 6.1492 6.1492 6.2073 6.2073 6.3632 6.3632 6.5728 6.5728 6.8615 6.8615 7.8295 7.8295 7.9558 7.9558 11.6298 11.6298 13.6431 13.6431 13.7122 13.7122 14.6487 14.6487 k = 0.0789 0.5000-0.0000 ( 2948 PWs) bands (ev): -17.0529 -17.0529 -8.4298 -8.4298 -7.8536 -7.8536 -7.3813 -7.3813 -3.5476 -3.5476 -1.5881 -1.5881 -1.5216 -1.5216 4.4767 4.4767 5.9282 5.9282 6.1417 6.1417 6.2007 6.2007 6.3502 6.3502 6.5884 6.5884 6.9368 6.9368 7.7810 7.7810 7.9354 7.9354 11.6727 11.6727 13.6435 13.6435 13.7128 13.7128 14.6746 14.6747 k = 0.0921 0.5000-0.0000 ( 2952 PWs) bands (ev): -17.0520 -17.0520 -8.4202 -8.4202 -7.8489 -7.8489 -7.3845 -7.3845 -3.5490 -3.5490 -1.5893 -1.5893 -1.5259 -1.5259 4.4752 4.4752 5.8476 5.8476 6.1328 6.1328 6.1920 6.1920 6.3352 6.3352 6.6059 6.6059 7.0112 7.0112 7.7253 7.7253 7.9142 7.9142 11.7222 11.7222 13.6444 13.6444 13.7140 13.7140 14.7047 14.7047 k = 0.1053 0.5000-0.0000 ( 2948 PWs) bands (ev): -17.0511 -17.0511 -8.4094 -8.4094 -7.8433 -7.8433 -7.3881 -7.3881 -3.5505 -3.5505 -1.5908 -1.5908 -1.5305 -1.5305 4.4734 4.4734 5.7675 5.7675 6.1221 6.1221 6.1808 6.1808 6.3184 6.3184 6.6253 6.6253 7.0842 7.0842 7.6646 7.6646 7.8922 7.8922 11.7780 11.7780 13.6457 13.6457 13.7162 13.7162 14.7386 14.7386 k = 0.1184 0.5000-0.0000 ( 2948 PWs) bands (ev): -17.0500 -17.0500 -8.3975 -8.3975 -7.8371 -7.8371 -7.3921 -7.3921 -3.5522 -3.5522 -1.5927 -1.5927 -1.5351 -1.5351 4.4715 4.4715 5.6881 5.6881 6.1089 6.1089 6.1668 6.1668 6.2999 6.2999 6.6467 6.6467 7.1555 7.1555 7.6010 7.6010 7.8695 7.8695 11.8393 11.8393 13.6474 13.6474 13.7199 13.7199 14.7760 14.7760 k = 0.1316 0.5000-0.0000 ( 2948 PWs) bands (ev): -17.0488 -17.0488 -8.3845 -8.3845 -7.8301 -7.8301 -7.3965 -7.3965 -3.5540 -3.5540 -1.5953 -1.5953 -1.5398 -1.5398 4.4695 4.4695 5.6098 5.6098 6.0926 6.0926 6.1496 6.1496 6.2796 6.2796 6.6699 6.6699 7.2247 7.2247 7.5367 7.5367 7.8463 7.8463 11.9058 11.9058 13.6494 13.6494 13.7254 13.7254 14.8166 14.8166 k = 0.1447 0.5000-0.0000 ( 2944 PWs) bands (ev): -17.0475 -17.0475 -8.3706 -8.3706 -7.8223 -7.8223 -7.4013 -7.4013 -3.5560 -3.5560 -1.5987 -1.5987 -1.5441 -1.5441 4.4674 4.4674 5.5328 5.5328 6.0716 6.0716 6.1299 6.1299 6.2578 6.2578 6.6949 6.6949 7.2916 7.2916 7.4741 7.4741 7.8226 7.8226 11.9769 11.9769 13.6514 13.6514 13.7332 13.7332 14.8600 14.8600 k = 0.1579 0.5000-0.0000 ( 2948 PWs) bands (ev): -17.0462 -17.0462 -8.3558 -8.3558 -7.8137 -7.8137 -7.4064 -7.4064 -3.5581 -3.5581 -1.6030 -1.6030 -1.5480 -1.5480 4.4653 4.4653 5.4572 5.4572 6.0436 6.0436 6.1088 6.1088 6.2346 6.2346 6.7213 6.7213 7.3555 7.3555 7.4155 7.4155 7.7988 7.7988 12.0519 12.0519 13.6533 13.6533 13.7438 13.7438 14.9058 14.9058 k = 0.1711 0.5000-0.0000 ( 2948 PWs) bands (ev): -17.0448 -17.0448 -8.3404 -8.3404 -7.8045 -7.8045 -7.4118 -7.4118 -3.5604 -3.5604 -1.6082 -1.6082 -1.5512 -1.5512 4.4631 4.4631 5.3832 5.3832 6.0064 6.0064 6.0880 6.0880 6.2103 6.2103 6.7492 6.7492 7.3595 7.3595 7.4196 7.4196 7.7750 7.7750 12.1303 12.1303 13.6550 13.6550 13.7573 13.7573 14.9535 14.9535 k = 0.1842 0.5000-0.0000 ( 2958 PWs) bands (ev): -17.0433 -17.0433 -8.3245 -8.3245 -7.7945 -7.7945 -7.4174 -7.4174 -3.5627 -3.5627 -1.6144 -1.6144 -1.5537 -1.5537 4.4608 4.4608 5.3110 5.3110 5.9590 5.9590 6.0680 6.0680 6.1850 6.1850 6.7781 6.7781 7.3131 7.3131 7.4783 7.4783 7.7515 7.7515 12.2115 12.2115 13.6563 13.6563 13.7741 13.7741 15.0027 15.0027 k = 0.1974 0.5000-0.0000 ( 2954 PWs) bands (ev): -17.0417 -17.0417 -8.3081 -8.3081 -7.7837 -7.7837 -7.4233 -7.4233 -3.5652 -3.5652 -1.6215 -1.6215 -1.5556 -1.5556 4.4586 4.4586 5.2407 5.2407 5.9017 5.9017 6.0485 6.0485 6.1589 6.1589 6.8080 6.8080 7.2737 7.2737 7.5347 7.5347 7.7285 7.7285 12.2950 12.2950 13.6574 13.6574 13.7941 13.7941 15.0530 15.0530 k = 0.2105 0.5000-0.0000 ( 2960 PWs) bands (ev): -17.0401 -17.0401 -8.2915 -8.2915 -7.7722 -7.7722 -7.4293 -7.4293 -3.5677 -3.5677 -1.6292 -1.6292 -1.5568 -1.5568 4.4563 4.4563 5.1725 5.1725 5.8353 5.8353 6.0291 6.0291 6.1322 6.1322 6.8386 6.8386 7.2421 7.2421 7.5882 7.5882 7.7062 7.7062 12.3803 12.3803 13.6582 13.6582 13.8173 13.8173 15.1040 15.1040 k = 0.2237 0.5000-0.0000 ( 2962 PWs) bands (ev): -17.0385 -17.0385 -8.2748 -8.2748 -7.7601 -7.7601 -7.4355 -7.4355 -3.5702 -3.5702 -1.6375 -1.6375 -1.5576 -1.5576 4.4542 4.4542 5.1064 5.1064 5.7610 5.7610 6.0097 6.0097 6.1052 6.1052 6.8697 6.8697 7.2184 7.2184 7.6383 7.6383 7.6852 7.6852 12.4666 12.4666 13.6588 13.6588 13.8435 13.8435 15.1551 15.1551 k = 0.2368 0.5000-0.0000 ( 2962 PWs) bands (ev): -17.0368 -17.0368 -8.2582 -8.2582 -7.7473 -7.7473 -7.4417 -7.4417 -3.5728 -3.5728 -1.6462 -1.6462 -1.5579 -1.5579 4.4520 4.4520 5.0427 5.0427 5.6802 5.6802 5.9903 5.9903 6.0781 6.0781 6.9010 6.9010 7.2018 7.2018 7.6614 7.6614 7.6891 7.6891 12.5536 12.5536 13.6594 13.6594 13.8727 13.8727 15.2060 15.2060 k = 0.2500 0.5000-0.0000 ( 2970 PWs) bands (ev): -17.0351 -17.0351 -8.2417 -8.2417 -7.7339 -7.7339 -7.4481 -7.4481 -3.5754 -3.5754 -1.6551 -1.6551 -1.5580 -1.5580 4.4500 4.4500 4.9813 4.9813 5.5944 5.5944 5.9709 5.9709 6.0509 6.0509 6.9323 6.9323 7.1917 7.1917 7.6430 7.6430 7.7326 7.7326 12.6405 12.6405 13.6598 13.6598 13.9046 13.9046 15.2563 15.2563 k = 0.2632 0.5000-0.0000 ( 2966 PWs) bands (ev): -17.0335 -17.0335 -8.2256 -8.2256 -7.7200 -7.7200 -7.4544 -7.4544 -3.5779 -3.5779 -1.6641 -1.6641 -1.5577 -1.5577 4.4480 4.4480 4.9225 4.9225 5.5051 5.5051 5.9515 5.9515 6.0240 6.0240 6.9633 6.9633 7.1871 7.1871 7.6244 7.6244 7.7743 7.7743 12.7270 12.7270 13.6602 13.6602 13.9390 13.9390 15.2595 15.2595 k = 0.2763 0.5000-0.0000 ( 2966 PWs) bands (ev): -17.0318 -17.0318 -8.2099 -8.2099 -7.7056 -7.7056 -7.4606 -7.4606 -3.5805 -3.5805 -1.6731 -1.6731 -1.5572 -1.5572 4.4461 4.4461 4.8663 4.8663 5.4138 5.4138 5.9322 5.9322 5.9974 5.9974 6.9938 6.9938 7.1872 7.1872 7.6068 7.6068 7.8132 7.8132 12.8124 12.8124 13.6607 13.6607 13.9755 13.9755 15.2040 15.2040 k = 0.2895 0.5000-0.0000 ( 2974 PWs) bands (ev): -17.0302 -17.0302 -8.1948 -8.1948 -7.6909 -7.6909 -7.4668 -7.4668 -3.5830 -3.5830 -1.6820 -1.6820 -1.5566 -1.5566 4.4442 4.4442 4.8128 4.8128 5.3218 5.3218 5.9132 5.9132 5.9714 5.9714 7.0235 7.0235 7.1912 7.1912 7.5903 7.5903 7.8493 7.8493 12.8963 12.8963 13.6611 13.6611 14.0139 14.0139 15.1494 15.1494 k = 0.3026 0.5000-0.0000 ( 2974 PWs) bands (ev): -17.0286 -17.0286 -8.1803 -8.1803 -7.6760 -7.6760 -7.4729 -7.4729 -3.5854 -3.5854 -1.6908 -1.6908 -1.5558 -1.5558 4.4425 4.4425 4.7620 4.7620 5.2304 5.2304 5.8946 5.8946 5.9460 5.9460 7.0521 7.0521 7.1983 7.1983 7.5749 7.5749 7.8825 7.8825 12.9780 12.9780 13.6615 13.6615 14.0538 14.0538 15.0964 15.0964 k = 0.3158 0.5000-0.0000 ( 2968 PWs) bands (ev): -17.0270 -17.0270 -8.1665 -8.1665 -7.6609 -7.6609 -7.4788 -7.4788 -3.5878 -3.5878 -1.6992 -1.6992 -1.5549 -1.5549 4.4409 4.4409 4.7142 4.7142 5.1405 5.1405 5.8765 5.8765 5.9216 5.9216 7.0794 7.0794 7.2080 7.2080 7.5606 7.5606 7.9131 7.9131 13.0572 13.0572 13.6620 13.6620 14.0947 14.0947 15.0454 15.0454 k = 0.3289 0.5000-0.0000 ( 2974 PWs) bands (ev): -17.0255 -17.0255 -8.1535 -8.1535 -7.6460 -7.6460 -7.4845 -7.4845 -3.5901 -3.5901 -1.7074 -1.7074 -1.5540 -1.5540 4.4393 4.4393 4.6693 4.6693 5.0533 5.0533 5.8590 5.8590 5.8981 5.8981 7.1051 7.1051 7.2196 7.2196 7.5474 7.5474 7.9409 7.9409 13.1332 13.1332 13.6625 13.6625 14.1363 14.1363 14.9966 14.9966 k = 0.3421 0.5000-0.0000 ( 2970 PWs) bands (ev): -17.0240 -17.0240 -8.1414 -8.1414 -7.6312 -7.6312 -7.4899 -7.4899 -3.5922 -3.5922 -1.7151 -1.7151 -1.5530 -1.5530 4.4379 4.4379 4.6275 4.6275 4.9695 4.9695 5.8423 5.8423 5.8758 5.8758 7.1291 7.1291 7.2327 7.2327 7.5354 7.5354 7.9662 7.9662 13.2056 13.2056 13.6631 13.6631 14.1779 14.1779 14.9505 14.9505 k = 0.3553 0.5000-0.0000 ( 2970 PWs) bands (ev): -17.0227 -17.0227 -8.1302 -8.1302 -7.6168 -7.6168 -7.4950 -7.4950 -3.5943 -3.5943 -1.7224 -1.7224 -1.5520 -1.5520 4.4365 4.4365 4.5888 4.5888 4.8900 4.8900 5.8265 5.8265 5.8547 5.8547 7.1512 7.1512 7.2468 7.2468 7.5245 7.5245 7.9890 7.9890 13.2739 13.2739 13.6637 13.6637 14.2191 14.2191 14.9071 14.9071 k = 0.3684 0.5000-0.0000 ( 2974 PWs) bands (ev): -17.0214 -17.0214 -8.1199 -8.1199 -7.6029 -7.6029 -7.4998 -7.4998 -3.5961 -3.5961 -1.7292 -1.7292 -1.5510 -1.5510 4.4352 4.4352 4.5532 4.5532 4.8154 4.8154 5.8116 5.8116 5.8351 5.8351 7.1713 7.1713 7.2614 7.2614 7.5146 7.5146 8.0094 8.0094 13.3377 13.3377 13.6644 13.6644 14.2593 14.2593 14.8669 14.8669 k = 0.3816 0.5000-0.0000 ( 2978 PWs) bands (ev): -17.0202 -17.0202 -8.1106 -8.1106 -7.5898 -7.5898 -7.5042 -7.5042 -3.5979 -3.5979 -1.7355 -1.7355 -1.5500 -1.5500 4.4340 4.4340 4.5209 4.5209 4.7462 4.7462 5.7978 5.7978 5.8170 5.8170 7.1893 7.1893 7.2762 7.2762 7.5058 7.5058 8.0275 8.0275 13.3965 13.3965 13.6652 13.6652 14.2980 14.2980 14.8298 14.8298 k = 0.3947 0.5000-0.0000 ( 2974 PWs) bands (ev): -17.0191 -17.0191 -8.1022 -8.1022 -7.5775 -7.5775 -7.5082 -7.5082 -3.5995 -3.5995 -1.7412 -1.7412 -1.5490 -1.5490 4.4327 4.4327 4.4918 4.4918 4.6832 4.6832 5.7853 5.7853 5.8005 5.8005 7.2053 7.2053 7.2906 7.2906 7.4980 7.4980 8.0435 8.0435 13.4499 13.4499 13.6661 13.6661 14.3346 14.3346 14.7963 14.7963 k = 0.4079 0.5000-0.0000 ( 2978 PWs) bands (ev): -17.0181 -17.0181 -8.0948 -8.0948 -7.5664 -7.5664 -7.5118 -7.5118 -3.6009 -3.6009 -1.7463 -1.7463 -1.5481 -1.5481 4.4314 4.4314 4.4661 4.4661 4.6267 4.6267 5.7739 5.7739 5.7857 5.7857 7.2194 7.2194 7.3042 7.3042 7.4912 7.4912 8.0573 8.0573 13.4976 13.4976 13.6673 13.6673 14.3685 14.3685 14.7662 14.7662 k = 0.4211 0.5000-0.0000 ( 2978 PWs) bands (ev): -17.0172 -17.0172 -8.0884 -8.0884 -7.5565 -7.5565 -7.5148 -7.5148 -3.6021 -3.6021 -1.7507 -1.7507 -1.5473 -1.5473 4.4297 4.4297 4.4438 4.4438 4.5773 4.5773 5.7640 5.7640 5.7728 5.7728 7.2315 7.2315 7.3166 7.3166 7.4854 7.4854 8.0690 8.0690 13.5389 13.5389 13.6688 13.6688 14.3993 14.3993 14.7400 14.7400 k = 0.4342 0.5000-0.0000 ( 2982 PWs) bands (ev): -17.0165 -17.0165 -8.0830 -8.0830 -7.5480 -7.5480 -7.5172 -7.5172 -3.6032 -3.6032 -1.7546 -1.7546 -1.5466 -1.5466 4.4235 4.4235 4.4292 4.4292 4.5355 4.5355 5.7554 5.7554 5.7618 5.7618 7.2418 7.2418 7.3276 7.3276 7.4805 7.4805 8.0789 8.0789 13.5736 13.5736 13.6709 13.6709 14.4262 14.4262 14.7175 14.7175 k = 0.4474 0.5000-0.0000 ( 2992 PWs) bands (ev): -17.0159 -17.0159 -8.0786 -8.0786 -7.5413 -7.5413 -7.5188 -7.5188 -3.6041 -3.6041 -1.7577 -1.7577 -1.5460 -1.5460 4.4086 4.4086 4.4260 4.4260 4.5020 4.5020 5.7482 5.7482 5.7527 5.7527 7.2502 7.2502 7.3369 7.3369 7.4765 7.4765 8.0868 8.0868 13.6008 13.6008 13.6740 13.6740 14.4490 14.4490 14.6990 14.6990 k = 0.4605 0.5000-0.0000 ( 2988 PWs) bands (ev): -17.0154 -17.0154 -8.0751 -8.0751 -7.5365 -7.5365 -7.5196 -7.5196 -3.6047 -3.6047 -1.7602 -1.7602 -1.5456 -1.5456 4.3965 4.3965 4.4221 4.4221 4.4775 4.4775 5.7425 5.7425 5.7457 5.7457 7.2567 7.2567 7.3443 7.3443 7.4735 7.4735 8.0929 8.0929 13.6202 13.6202 13.6784 13.6784 14.4672 14.4672 14.6845 14.6845 k = 0.4737 0.5000-0.0000 ( 2988 PWs) bands (ev): -17.0151 -17.0151 -8.0726 -8.0726 -7.5337 -7.5337 -7.5194 -7.5194 -3.6052 -3.6052 -1.7619 -1.7619 -1.5452 -1.5452 4.3878 4.3878 4.4169 4.4169 4.4623 4.4623 5.7382 5.7382 5.7408 5.7408 7.2614 7.2614 7.3497 7.3497 7.4713 7.4713 8.0973 8.0973 13.6322 13.6322 13.6835 13.6835 14.4804 14.4804 14.6741 14.6741 k = 0.4868 0.5000-0.0000 ( 2988 PWs) bands (ev): -17.0149 -17.0149 -8.0712 -8.0712 -7.5324 -7.5324 -7.5189 -7.5189 -3.6055 -3.6055 -1.7630 -1.7630 -1.5450 -1.5450 4.3826 4.3826 4.4121 4.4121 4.4549 4.4549 5.7355 5.7355 5.7380 5.7380 7.2642 7.2642 7.3530 7.3530 7.4701 7.4701 8.0999 8.0999 13.6382 13.6382 13.6878 13.6878 14.4884 14.4884 14.6679 14.6679 k = 0.5000 0.5000-0.0000 ( 2968 PWs) bands (ev): -17.0148 -17.0148 -8.0707 -8.0707 -7.5321 -7.5321 -7.5186 -7.5186 -3.6056 -3.6056 -1.7633 -1.7633 -1.5449 -1.5449 4.3809 4.3809 4.4102 4.4102 4.4527 4.4527 5.7346 5.7346 5.7370 5.7370 7.2651 7.2651 7.3541 7.3541 7.4696 7.4696 8.1007 8.1007 13.6400 13.6400 13.6895 13.6895 14.4911 14.4911 14.6658 14.6658 k = 0.5000 0.5000-0.0000 ( 2968 PWs) bands (ev): -17.0148 -17.0148 -8.0707 -8.0707 -7.5321 -7.5321 -7.5186 -7.5186 -3.6056 -3.6056 -1.7633 -1.7633 -1.5449 -1.5449 4.3809 4.3809 4.4102 4.4102 4.4527 4.4527 5.7346 5.7346 5.7370 5.7370 7.2651 7.2651 7.3541 7.3541 7.4696 7.4696 8.1007 8.1007 13.6400 13.6400 13.6895 13.6895 14.4911 14.4911 14.6658 14.6658 k = 0.4907 0.4907-0.0000 ( 2992 PWs) bands (ev): -17.0149 -17.0149 -8.0712 -8.0712 -7.5324 -7.5324 -7.5189 -7.5189 -3.6055 -3.6055 -1.7630 -1.7630 -1.5450 -1.5450 4.3826 4.3826 4.4122 4.4122 4.4547 4.4547 5.7355 5.7355 5.7380 5.7380 7.2642 7.2642 7.3530 7.3530 7.4701 7.4701 8.0999 8.0999 13.6383 13.6383 13.6878 13.6878 14.4884 14.4884 14.6679 14.6679 k = 0.4815 0.4815-0.0000 ( 2992 PWs) bands (ev): -17.0151 -17.0151 -8.0726 -8.0726 -7.5333 -7.5333 -7.5198 -7.5198 -3.6052 -3.6052 -1.7620 -1.7620 -1.5452 -1.5452 4.3877 4.3877 4.4183 4.4183 4.4608 4.4608 5.7383 5.7383 5.7407 5.7407 7.2613 7.2613 7.3499 7.3499 7.4713 7.4713 8.0973 8.0973 13.6331 13.6331 13.6827 13.6827 14.4801 14.4801 14.6744 14.6744 k = 0.4722 0.4722-0.0000 ( 2992 PWs) bands (ev): -17.0154 -17.0154 -8.0750 -8.0750 -7.5349 -7.5349 -7.5212 -7.5212 -3.6048 -3.6048 -1.7602 -1.7602 -1.5456 -1.5456 4.3962 4.3962 4.4284 4.4284 4.4710 4.4710 5.7428 5.7428 5.7452 5.7452 7.2562 7.2562 7.3451 7.3451 7.4735 7.4735 8.0931 8.0931 13.6246 13.6246 13.6742 13.6742 14.4656 14.4656 14.6858 14.6858 k = 0.4630 0.4630-0.0000 ( 2992 PWs) bands (ev): -17.0159 -17.0159 -8.0783 -8.0783 -7.5370 -7.5370 -7.5232 -7.5232 -3.6041 -3.6041 -1.7578 -1.7578 -1.5460 -1.5460 4.4079 4.4079 4.4426 4.4426 4.4854 4.4854 5.7491 5.7491 5.7516 5.7516 7.2485 7.2485 7.3392 7.3392 7.4764 7.4764 8.0872 8.0872 13.6126 13.6126 13.6623 13.6623 14.4444 14.4444 14.7026 14.7026 k = 0.4537 0.4537-0.0000 ( 2990 PWs) bands (ev): -17.0165 -17.0165 -8.0825 -8.0825 -7.5398 -7.5398 -7.5258 -7.5258 -3.6033 -3.6033 -1.7548 -1.7548 -1.5466 -1.5466 4.4227 4.4227 4.4608 4.4608 4.5041 4.5041 5.7572 5.7572 5.7597 5.7597 7.2379 7.2379 7.3328 7.3328 7.4803 7.4803 8.0797 8.0797 13.5972 13.5972 13.6470 13.6470 14.4166 14.4166 14.7248 14.7248 k = 0.4444 0.4444-0.0000 ( 2978 PWs) bands (ev): -17.0173 -17.0173 -8.0875 -8.0875 -7.5433 -7.5433 -7.5290 -7.5290 -3.6023 -3.6023 -1.7512 -1.7512 -1.5473 -1.5473 4.4403 4.4403 4.4829 4.4829 4.5271 4.5271 5.7671 5.7671 5.7696 5.7696 7.2239 7.2239 7.3264 7.3264 7.4851 7.4851 8.0707 8.0707 13.5784 13.5784 13.6283 13.6283 14.3822 14.3822 14.7522 14.7522 k = 0.4352 0.4352-0.0000 ( 2978 PWs) bands (ev): -17.0182 -17.0182 -8.0932 -8.0932 -7.5473 -7.5473 -7.5327 -7.5327 -3.6012 -3.6012 -1.7470 -1.7470 -1.5480 -1.5480 4.4608 4.4608 4.5088 4.5088 4.5545 4.5545 5.7786 5.7786 5.7813 5.7813 7.2067 7.2067 7.3206 7.3206 7.4907 7.4907 8.0601 8.0601 13.5561 13.5561 13.6062 13.6062 14.3416 14.3416 14.7843 14.7843 k = 0.4259 0.4259-0.0000 ( 2974 PWs) bands (ev): -17.0192 -17.0192 -8.0996 -8.0996 -7.5520 -7.5520 -7.5371 -7.5371 -3.6000 -3.6000 -1.7424 -1.7424 -1.5488 -1.5488 4.4839 4.4839 4.5386 4.5386 4.5862 4.5862 5.7917 5.7917 5.7947 5.7947 7.1864 7.1864 7.3153 7.3153 7.4972 7.4972 8.0481 8.0481 13.5304 13.5304 13.5807 13.5807 14.2952 14.2952 14.8205 14.8205 k = 0.4167 0.4167-0.0000 ( 2964 PWs) bands (ev): -17.0203 -17.0203 -8.1065 -8.1065 -7.5573 -7.5573 -7.5420 -7.5420 -3.5987 -3.5987 -1.7373 -1.7373 -1.5496 -1.5496 4.5097 4.5097 4.5721 4.5721 4.6222 4.6222 5.8063 5.8063 5.8100 5.8100 7.1635 7.1635 7.3106 7.3106 7.5047 7.5047 8.0348 8.0348 13.5013 13.5013 13.5517 13.5517 14.2436 14.2436 14.8602 14.8602 k = 0.4074 0.4074-0.0000 ( 2964 PWs) bands (ev): -17.0216 -17.0216 -8.1140 -8.1140 -7.5631 -7.5631 -7.5475 -7.5475 -3.5974 -3.5974 -1.7319 -1.7319 -1.5504 -1.5504 4.5379 4.5379 4.6093 4.6093 4.6625 4.6625 5.8222 5.8222 5.8270 5.8270 7.1385 7.1385 7.3064 7.3064 7.5130 7.5130 8.0202 8.0202 13.4688 13.4688 13.5194 13.5194 14.1872 14.1872 14.9026 14.9026 k = 0.3981 0.3981-0.0000 ( 2956 PWs) bands (ev): -17.0230 -17.0230 -8.1218 -8.1218 -7.5696 -7.5696 -7.5537 -7.5537 -3.5960 -3.5960 -1.7263 -1.7263 -1.5512 -1.5512 4.5687 4.5687 4.6500 4.6500 4.7068 4.7068 5.8396 5.8396 5.8458 5.8458 7.1121 7.1121 7.3026 7.3026 7.5223 7.5223 8.0044 8.0044 13.4330 13.4330 13.4836 13.4836 14.1265 14.1265 14.9471 14.9471 k = 0.3889 0.3889-0.0000 ( 2960 PWs) bands (ev): -17.0246 -17.0246 -8.1300 -8.1300 -7.5766 -7.5766 -7.5605 -7.5605 -3.5946 -3.5946 -1.7205 -1.7205 -1.5518 -1.5518 4.6019 4.6019 4.6941 4.6941 4.7550 4.7550 5.8581 5.8581 5.8663 5.8663 7.0848 7.0848 7.2991 7.2991 7.5325 7.5325 7.9876 7.9876 13.3939 13.3939 13.4445 13.4445 14.0619 14.0619 14.9928 14.9928 k = 0.3796 0.3796-0.0000 ( 2964 PWs) bands (ev): -17.0262 -17.0262 -8.1385 -8.1385 -7.5841 -7.5841 -7.5678 -7.5678 -3.5933 -3.5933 -1.7146 -1.7146 -1.5524 -1.5524 4.6375 4.6375 4.7416 4.7416 4.8069 4.8069 5.8779 5.8779 5.8886 5.8886 7.0573 7.0573 7.2959 7.2959 7.5436 7.5436 7.9698 7.9698 13.3515 13.3515 13.4021 13.4021 13.9939 13.9939 15.0387 15.0387 k = 0.3704 0.3704-0.0000 ( 2958 PWs) bands (ev): -17.0280 -17.0280 -8.1471 -8.1471 -7.5921 -7.5921 -7.5758 -7.5758 -3.5920 -3.5920 -1.7088 -1.7088 -1.5529 -1.5529 4.6755 4.6755 4.7922 4.7922 4.8624 4.8624 5.8987 5.8987 5.9125 5.9125 7.0299 7.0299 7.2929 7.2929 7.5557 7.5557 7.9513 7.9513 13.3060 13.3060 13.3563 13.3563 13.9230 13.9230 15.0839 15.0839 k = 0.3611 0.3611-0.0000 ( 2968 PWs) bands (ev): -17.0299 -17.0299 -8.1558 -8.1558 -7.6007 -7.6007 -7.5843 -7.5843 -3.5908 -3.5908 -1.7032 -1.7032 -1.5531 -1.5531 4.7158 4.7158 4.8459 4.8459 4.9212 4.9212 5.9204 5.9204 5.9380 5.9380 7.0034 7.0034 7.2902 7.2902 7.5687 7.5687 7.9320 7.9320 13.2574 13.2574 13.3075 13.3075 13.8494 13.8494 15.1267 15.1267 k = 0.3519 0.3519-0.0000 ( 2972 PWs) bands (ev): -17.0319 -17.0319 -8.1645 -8.1645 -7.6096 -7.6096 -7.5933 -7.5933 -3.5897 -3.5897 -1.6978 -1.6978 -1.5532 -1.5532 4.7583 4.7583 4.9024 4.9024 4.9832 4.9832 5.9431 5.9431 5.9652 5.9652 6.9782 6.9782 7.2877 7.2877 7.5826 7.5826 7.9122 7.9122 13.2057 13.2057 13.2556 13.2556 13.7736 13.7736 15.1642 15.1642 k = 0.3426 0.3426-0.0000 ( 2980 PWs) bands (ev): -17.0340 -17.0340 -8.1731 -8.1731 -7.6190 -7.6190 -7.6028 -7.6028 -3.5887 -3.5887 -1.6927 -1.6927 -1.5531 -1.5531 4.8030 4.8030 4.9617 4.9617 5.0481 5.0481 5.9664 5.9664 5.9939 5.9939 6.9548 6.9548 7.2855 7.2855 7.5974 7.5974 7.8920 7.8920 13.1510 13.1510 13.2009 13.2009 13.6960 13.6960 15.1884 15.1884 k = 0.3333 0.3333-0.0000 ( 2974 PWs) bands (ev): -17.0362 -17.0362 -8.1816 -8.1816 -7.6289 -7.6289 -7.6128 -7.6128 -3.5879 -3.5879 -1.6881 -1.6881 -1.5528 -1.5528 4.8497 4.8497 5.0234 5.0234 5.1157 5.1157 5.9905 5.9905 6.0241 6.0241 6.9337 6.9337 7.2836 7.2836 7.6131 7.6131 7.8716 7.8716 13.0933 13.0933 13.1437 13.1437 13.6168 13.6168 15.1810 15.1810 k = 0.3241 0.3241-0.0000 ( 2974 PWs) bands (ev): -17.0385 -17.0385 -8.1900 -8.1900 -7.6391 -7.6391 -7.6231 -7.6231 -3.5873 -3.5873 -1.6839 -1.6839 -1.5523 -1.5523 4.8985 4.8985 5.0875 5.0875 5.1857 5.1857 6.0151 6.0151 6.0558 6.0558 6.9154 6.9154 7.2820 7.2820 7.6298 7.6298 7.8511 7.8511 13.0328 13.0328 13.0840 13.0840 13.5363 13.5363 15.1380 15.1380 k = 0.3148 0.3148-0.0000 ( 2970 PWs) bands (ev): -17.0409 -17.0409 -8.1981 -8.1981 -7.6496 -7.6496 -7.6337 -7.6337 -3.5869 -3.5869 -1.6802 -1.6802 -1.5517 -1.5517 4.9490 4.9490 5.1537 5.1537 5.2579 5.2579 6.0401 6.0401 6.0890 6.0890 6.9003 6.9003 7.2808 7.2808 7.6473 7.6473 7.8306 7.8306 12.9695 12.9695 13.0223 13.0223 13.4549 13.4549 15.0778 15.0778 k = 0.3056 0.3056-0.0000 ( 2966 PWs) bands (ev): -17.0434 -17.0434 -8.2060 -8.2060 -7.6605 -7.6605 -7.6446 -7.6446 -3.5867 -3.5867 -1.6771 -1.6771 -1.5510 -1.5510 5.0014 5.0014 5.2217 5.2217 5.3320 5.3320 6.0655 6.0655 6.1235 6.1235 6.8889 6.8889 7.2799 7.2799 7.6657 7.6657 7.8105 7.8105 12.9036 12.9036 12.9587 12.9587 13.3727 13.3727 15.0097 15.0097 k = 0.2963 0.2963-0.0000 ( 2967 PWs) bands (ev): -17.0460 -17.0460 -8.2135 -8.2135 -7.6718 -7.6718 -7.6556 -7.6556 -3.5868 -3.5868 -1.6746 -1.6746 -1.5503 -1.5503 5.0553 5.0553 5.2914 5.2914 5.4077 5.4077 6.0911 6.0911 6.1594 6.1594 6.8815 6.8815 7.2794 7.2794 7.6849 7.6849 7.7909 7.7909 12.8354 12.8354 12.8933 12.8933 13.2900 13.2900 14.9366 14.9366 k = 0.2870 0.2870-0.0000 ( 2971 PWs) bands (ev): -17.0486 -17.0486 -8.2208 -8.2208 -7.6833 -7.6833 -7.6667 -7.6667 -3.5872 -3.5872 -1.6725 -1.6725 -1.5497 -1.5497 5.1107 5.1107 5.3623 5.3623 5.4847 5.4847 6.1169 6.1169 6.1965 6.1965 6.8787 6.8787 7.2792 7.2792 7.7049 7.7049 7.7721 7.7721 12.7650 12.7650 12.8265 12.8265 13.2069 13.2069 14.8596 14.8596 k = 0.2778 0.2778-0.0000 ( 2961 PWs) bands (ev): -17.0513 -17.0513 -8.2277 -8.2277 -7.6950 -7.6950 -7.6779 -7.6779 -3.5878 -3.5878 -1.6709 -1.6709 -1.5493 -1.5493 5.1675 5.1675 5.4343 5.4343 5.5627 5.5627 6.1428 6.1428 6.2348 6.2348 6.8807 6.8807 7.2795 7.2795 7.7254 7.7254 7.7544 7.7544 12.6929 12.6929 12.7584 12.7584 13.1236 13.1236 14.7794 14.7794 k = 0.2685 0.2685-0.0000 ( 2961 PWs) bands (ev): -17.0540 -17.0540 -8.2343 -8.2343 -7.7069 -7.7069 -7.6891 -7.6891 -3.5887 -3.5887 -1.6697 -1.6697 -1.5492 -1.5492 5.2254 5.2254 5.5070 5.5070 5.6413 5.6413 6.1686 6.1686 6.2743 6.2743 6.8878 6.8878 7.2802 7.2802 7.7359 7.7359 7.7486 7.7486 12.6192 12.6192 12.6892 12.6892 13.0403 13.0403 14.6964 14.6964 k = 0.2593 0.2593-0.0000 ( 2967 PWs) bands (ev): -17.0568 -17.0568 -8.2405 -8.2405 -7.7189 -7.7189 -7.7002 -7.7002 -3.5899 -3.5899 -1.6690 -1.6690 -1.5494 -1.5494 5.2844 5.2844 5.5800 5.5800 5.7203 5.7203 6.1944 6.1944 6.3148 6.3148 6.9004 6.9004 7.2812 7.2812 7.7216 7.7216 7.7699 7.7699 12.5444 12.5444 12.6189 12.6189 12.9570 12.9570 14.6109 14.6109 k = 0.2500 0.2500-0.0000 ( 2961 PWs) bands (ev): -17.0596 -17.0596 -8.2463 -8.2463 -7.7309 -7.7309 -7.7113 -7.7113 -3.5913 -3.5913 -1.6685 -1.6685 -1.5502 -1.5502 5.3441 5.3441 5.6529 5.6529 5.7992 5.7992 6.2200 6.2200 6.3562 6.3562 6.9187 6.9187 7.2825 7.2825 7.7084 7.7084 7.7926 7.7926 12.4689 12.4689 12.5477 12.5477 12.8740 12.8740 14.5233 14.5233 k = 0.2407 0.2407-0.0000 ( 2969 PWs) bands (ev): -17.0625 -17.0625 -8.2518 -8.2518 -7.7428 -7.7428 -7.7223 -7.7223 -3.5931 -3.5931 -1.6683 -1.6683 -1.5515 -1.5515 5.4045 5.4045 5.7254 5.7254 5.8778 5.8778 6.2454 6.2454 6.3985 6.3985 6.9428 6.9428 7.2841 7.2841 7.6973 7.6973 7.8159 7.8159 12.3928 12.3928 12.4759 12.4759 12.7911 12.7911 14.4339 14.4339 k = 0.2315 0.2315-0.0000 ( 2973 PWs) bands (ev): -17.0654 -17.0654 -8.2570 -8.2570 -7.7546 -7.7546 -7.7331 -7.7331 -3.5951 -3.5951 -1.6683 -1.6683 -1.5534 -1.5534 5.4653 5.4653 5.7969 5.7969 5.9557 5.9557 6.2707 6.2707 6.4416 6.4416 6.9728 6.9728 7.2857 7.2857 7.6889 7.6889 7.8397 7.8397 12.3167 12.3167 12.4036 12.4036 12.7086 12.7086 14.3431 14.3431 k = 0.2222 0.2222-0.0000 ( 2971 PWs) bands (ev): -17.0682 -17.0682 -8.2619 -8.2619 -7.7662 -7.7662 -7.7437 -7.7437 -3.5974 -3.5974 -1.6684 -1.6684 -1.5559 -1.5559 5.5264 5.5264 5.8670 5.8670 6.0327 6.0327 6.2957 6.2957 6.4854 6.4854 7.0088 7.0088 7.2873 7.2873 7.6835 7.6835 7.8639 7.8639 12.2408 12.2408 12.3309 12.3309 12.6264 12.6264 14.2514 14.2514 k = 0.2130 0.2130-0.0000 ( 2969 PWs) bands (ev): -17.0711 -17.0711 -8.2665 -8.2665 -7.7774 -7.7774 -7.7542 -7.7542 -3.6000 -3.6000 -1.6688 -1.6688 -1.5591 -1.5591 5.5875 5.5875 5.9352 5.9352 6.1087 6.1087 6.3205 6.3205 6.5297 6.5297 7.0506 7.0506 7.2887 7.2887 7.6816 7.6816 7.8884 7.8884 12.1654 12.1654 12.2581 12.2581 12.5445 12.5445 14.1590 14.1590 k = 0.2037 0.2037-0.0000 ( 2973 PWs) bands (ev): -17.0739 -17.0739 -8.2708 -8.2708 -7.7884 -7.7884 -7.7645 -7.7645 -3.6028 -3.6028 -1.6692 -1.6692 -1.5629 -1.5629 5.6483 5.6483 6.0010 6.0010 6.1833 6.1833 6.3452 6.3452 6.5745 6.5745 7.0979 7.0979 7.2898 7.2898 7.6836 7.6836 7.9131 7.9131 12.0908 12.0908 12.1855 12.1855 12.4631 12.4631 14.0665 14.0665 k = 0.1944 0.1944-0.0000 ( 2973 PWs) bands (ev): -17.0767 -17.0767 -8.2749 -8.2749 -7.7988 -7.7988 -7.7745 -7.7745 -3.6058 -3.6058 -1.6696 -1.6696 -1.5674 -1.5674 5.7088 5.7088 6.0638 6.0638 6.2566 6.2566 6.3697 6.3697 6.6195 6.6195 7.1505 7.1505 7.2904 7.2904 7.6900 7.6900 7.9380 7.9380 12.0173 12.0173 12.1131 12.1131 12.3821 12.3821 13.9742 13.9742 k = 0.1852 0.1852-0.0000 ( 2969 PWs) bands (ev): -17.0795 -17.0795 -8.2787 -8.2787 -7.8088 -7.8088 -7.7842 -7.7842 -3.6091 -3.6091 -1.6702 -1.6702 -1.5724 -1.5724 5.7685 5.7685 6.1232 6.1232 6.3282 6.3282 6.3943 6.3943 6.6647 6.6647 7.2077 7.2077 7.2905 7.2905 7.7010 7.7010 7.9628 7.9628 11.9451 11.9451 12.0412 12.0412 12.3015 12.3015 13.8828 13.8830 k = 0.1759 0.1759-0.0000 ( 2965 PWs) bands (ev): -17.0823 -17.0823 -8.2824 -8.2824 -7.8182 -7.8182 -7.7937 -7.7937 -3.6125 -3.6125 -1.6707 -1.6707 -1.5780 -1.5780 5.8272 5.8272 6.1788 6.1788 6.3969 6.3969 6.4205 6.4205 6.7098 6.7098 7.2686 7.2686 7.2904 7.2904 7.7167 7.7167 7.9876 7.9876 11.8746 11.8746 11.9702 11.9702 12.2214 12.2214 13.7924 13.7925 k = 0.1667 0.1667-0.0000 ( 2965 PWs) bands (ev): -17.0849 -17.0849 -8.2859 -8.2859 -7.8271 -7.8271 -7.8028 -7.8028 -3.6161 -3.6161 -1.6713 -1.6713 -1.5841 -1.5841 5.8847 5.8847 6.2303 6.2303 6.4394 6.4394 6.4714 6.4714 6.7548 6.7548 7.2885 7.2885 7.3344 7.3344 7.7371 7.7371 8.0122 8.0122 11.8060 11.8060 11.9001 11.9001 12.1417 12.1417 13.7038 13.7039 k = 0.1574 0.1574-0.0000 ( 2959 PWs) bands (ev): -17.0875 -17.0875 -8.2893 -8.2893 -7.8353 -7.8353 -7.8116 -7.8116 -3.6198 -3.6198 -1.6718 -1.6718 -1.5906 -1.5906 5.9405 5.9405 6.2774 6.2774 6.4645 6.4645 6.5381 6.5381 6.7994 6.7994 7.2872 7.2872 7.4018 7.4018 7.7622 7.7622 8.0365 8.0365 11.7395 11.7395 11.8314 11.8314 12.0627 12.0627 13.6174 13.6190 k = 0.1481 0.1481-0.0000 ( 2955 PWs) bands (ev): -17.0901 -17.0901 -8.2925 -8.2925 -7.8428 -7.8428 -7.8200 -7.8200 -3.6236 -3.6236 -1.6724 -1.6724 -1.5974 -1.5974 5.9944 5.9944 6.3203 6.3203 6.4885 6.4885 6.6045 6.6045 6.8434 6.8434 7.2854 7.2854 7.4714 7.4714 7.7916 7.7916 8.0605 8.0605 11.6753 11.6753 11.7642 11.7642 11.9843 11.9843 13.5336 13.5342 k = 0.1389 0.1389-0.0000 ( 2957 PWs) bands (ev): -17.0925 -17.0925 -8.2957 -8.2957 -7.8498 -7.8498 -7.8280 -7.8280 -3.6274 -3.6274 -1.6729 -1.6729 -1.6044 -1.6044 6.0459 6.0459 6.3593 6.3593 6.5118 6.5118 6.6696 6.6696 6.8866 6.8866 7.2835 7.2835 7.5420 7.5420 7.8248 7.8248 8.0839 8.0839 11.6136 11.6136 11.6988 11.6988 11.9068 11.9068 13.4528 13.4562 k = 0.1296 0.1296-0.0000 ( 2961 PWs) bands (ev): -17.0948 -17.0948 -8.2987 -8.2987 -7.8560 -7.8560 -7.8356 -7.8356 -3.6313 -3.6313 -1.6734 -1.6734 -1.6116 -1.6116 6.0945 6.0945 6.3949 6.3949 6.5342 6.5342 6.7333 6.7333 6.9288 6.9288 7.2815 7.2815 7.6130 7.6130 7.8613 7.8613 8.1067 8.1067 11.5546 11.5546 11.6355 11.6355 11.8305 11.8305 13.3772 13.3776 k = 0.1204 0.1204-0.0000 ( 2967 PWs) bands (ev): -17.0970 -17.0970 -8.3017 -8.3017 -7.8617 -7.8617 -7.8428 -7.8428 -3.6351 -3.6351 -1.6739 -1.6739 -1.6188 -1.6188 6.1400 6.1400 6.4276 6.4276 6.5555 6.5555 6.7952 6.7952 6.9698 6.9698 7.2796 7.2796 7.6834 7.6834 7.9005 7.9005 8.1289 8.1289 11.4986 11.4986 11.5746 11.5746 11.7555 11.7555 13.3037 13.3082 k = 0.1111 0.1111-0.0000 ( 2959 PWs) bands (ev): -17.0991 -17.0991 -8.3045 -8.3045 -7.8666 -7.8666 -7.8495 -7.8495 -3.6389 -3.6389 -1.6743 -1.6743 -1.6259 -1.6259 6.1817 6.1817 6.4582 6.4582 6.5753 6.5753 6.8552 6.8552 7.0093 7.0093 7.2779 7.2779 7.7523 7.7523 7.9416 7.9416 8.1503 8.1503 11.4456 11.4456 11.5164 11.5164 11.6824 11.6824 13.2360 13.2397 k = 0.1019 0.1019-0.0000 ( 2971 PWs) bands (ev): -17.1011 -17.1011 -8.3072 -8.3072 -7.8710 -7.8710 -7.8558 -7.8558 -3.6426 -3.6426 -1.6747 -1.6747 -1.6329 -1.6329 6.2194 6.2194 6.4872 6.4872 6.5935 6.5935 6.9130 6.9130 7.0470 7.0470 7.2763 7.2763 7.8190 7.8190 7.9840 7.9840 8.1708 8.1708 11.3959 11.3959 11.4612 11.4612 11.6116 11.6116 13.1726 13.1756 k = 0.0926 0.0926-0.0000 ( 2969 PWs) bands (ev): -17.1029 -17.1029 -8.3098 -8.3098 -7.8748 -7.8748 -7.8616 -7.8616 -3.6461 -3.6461 -1.6751 -1.6751 -1.6397 -1.6397 6.2527 6.2527 6.5149 6.5149 6.6098 6.6098 6.9680 6.9680 7.0827 7.0827 7.2751 7.2751 7.8823 7.8823 8.0269 8.0269 8.1904 8.1904 11.3496 11.3496 11.4091 11.4091 11.5437 11.5437 13.1145 13.1169 k = 0.0833 0.0833-0.0000 ( 2959 PWs) bands (ev): -17.1046 -17.1046 -8.3122 -8.3122 -7.8781 -7.8781 -7.8668 -7.8668 -3.6495 -3.6495 -1.6754 -1.6754 -1.6461 -1.6461 6.2818 6.2818 6.5416 6.5416 6.6243 6.6243 7.0201 7.0201 7.1160 7.1160 7.2741 7.2741 7.9414 7.9414 8.0696 8.0696 8.2091 8.2091 11.3069 11.3069 11.3604 11.3604 11.4796 11.4796 13.0620 13.0627 k = 0.0741 0.0741-0.0000 ( 2963 PWs) bands (ev): -17.1061 -17.1061 -8.3145 -8.3145 -7.8808 -7.8808 -7.8716 -7.8716 -3.6526 -3.6526 -1.6757 -1.6757 -1.6521 -1.6521 6.3065 6.3065 6.5670 6.5670 6.6369 6.6369 7.0685 7.0685 7.1469 7.1469 7.2734 7.2734 7.9952 7.9952 8.1115 8.1115 8.2269 8.2269 11.2679 11.2679 11.3153 11.3153 11.4200 11.4200 13.0128 13.0146 k = 0.0648 0.0648-0.0000 ( 2953 PWs) bands (ev): -17.1075 -17.1075 -8.3165 -8.3165 -7.8832 -7.8832 -7.8758 -7.8758 -3.6554 -3.6554 -1.6760 -1.6760 -1.6576 -1.6576 6.3272 6.3272 6.5910 6.5910 6.6477 6.6477 7.1129 7.1129 7.1748 7.1748 7.2729 7.2729 8.0428 8.0428 8.1519 8.1519 8.2436 8.2436 11.2328 11.2328 11.2737 11.2737 11.3660 11.3660 12.9707 12.9711 k = 0.0556 0.0556-0.0000 ( 2951 PWs) bands (ev): -17.1087 -17.1087 -8.3184 -8.3184 -7.8851 -7.8851 -7.8795 -7.8795 -3.6580 -3.6580 -1.6762 -1.6762 -1.6625 -1.6625 6.3442 6.3442 6.6130 6.6130 6.6567 6.6567 7.1527 7.1527 7.1997 7.1997 7.2727 7.2727 8.0837 8.0837 8.1898 8.1898 8.2592 8.2592 11.2017 11.2017 11.2356 11.2356 11.3186 11.3186 12.9331 12.9336 k = 0.0463 0.0463-0.0000 ( 2951 PWs) bands (ev): -17.1097 -17.1097 -8.3200 -8.3200 -7.8866 -7.8866 -7.8826 -7.8826 -3.6602 -3.6602 -1.6764 -1.6764 -1.6667 -1.6667 6.3579 6.3579 6.6325 6.6325 6.6642 6.6642 7.1874 7.1874 7.2212 7.2212 7.2728 7.2728 8.1175 8.1175 8.2244 8.2244 8.2735 8.2735 11.1749 11.1749 11.2013 11.2013 11.2787 11.2787 12.9017 12.9022 k = 0.0370 0.0370-0.0000 ( 2951 PWs) bands (ev): -17.1105 -17.1105 -8.3213 -8.3213 -7.8878 -7.8878 -7.8852 -7.8852 -3.6621 -3.6621 -1.6765 -1.6765 -1.6703 -1.6703 6.3686 6.3686 6.6493 6.6493 6.6702 6.6702 7.2163 7.2163 7.2391 7.2391 7.2732 7.2732 8.1443 8.1443 8.2546 8.2546 8.2863 8.2863 11.1525 11.1525 11.1712 11.1712 11.2466 11.2466 12.8757 12.8762 k = 0.0278 0.0278-0.0000 ( 2947 PWs) bands (ev): -17.1112 -17.1112 -8.3224 -8.3224 -7.8887 -7.8887 -7.8872 -7.8872 -3.6635 -3.6635 -1.6766 -1.6766 -1.6731 -1.6731 6.3766 6.3766 6.6627 6.6627 6.6748 6.6748 7.2389 7.2389 7.2529 7.2529 7.2742 7.2742 8.1643 8.1643 8.2792 8.2792 8.2972 8.2972 11.1349 11.1349 11.1462 11.1462 11.2223 11.2223 12.8558 12.8559 k = 0.0185 0.0185-0.0000 ( 2945 PWs) bands (ev): -17.1116 -17.1116 -8.3231 -8.3231 -7.8893 -7.8893 -7.8886 -7.8886 -3.6646 -3.6646 -1.6767 -1.6767 -1.6751 -1.6751 6.3822 6.3822 6.6725 6.6725 6.6780 6.6780 7.2547 7.2547 7.2618 7.2618 7.2766 7.2766 8.1782 8.1782 8.2974 8.2974 8.3054 8.3054 11.1221 11.1221 11.1274 11.1274 11.2054 11.2054 12.8411 12.8412 k = 0.0093 0.0093-0.0000 ( 2945 PWs) bands (ev): -17.1119 -17.1119 -8.3236 -8.3236 -7.8897 -7.8897 -7.8895 -7.8895 -3.6652 -3.6652 -1.6768 -1.6768 -1.6764 -1.6764 6.3855 6.3855 6.6785 6.6785 6.6799 6.6799 7.2638 7.2638 7.2657 7.2657 7.2802 7.2802 8.1862 8.1862 8.3087 8.3087 8.3107 8.3107 11.1143 11.1143 11.1157 11.1157 11.1954 11.1954 12.8324 12.8325 k = 0.0000 0.0000 0.0000 ( 2945 PWs) bands (ev): -17.1120 -17.1120 -8.3238 -8.3238 -7.8898 -7.8898 -7.8898 -7.8898 -3.6655 -3.6655 -1.6768 -1.6768 -1.6768 -1.6768 6.3865 6.3865 6.6805 6.6805 6.6805 6.6805 7.2666 7.2666 7.2666 7.2666 7.2819 7.2819 8.1889 8.1889 8.3125 8.3125 8.3125 8.3125 11.1118 11.1118 11.1118 11.1118 11.1921 11.1921 12.8295 12.8295 k = 0.0000 0.0000 0.0000 ( 2945 PWs) bands (ev): -17.1120 -17.1120 -8.3238 -8.3238 -7.8898 -7.8898 -7.8898 -7.8898 -3.6655 -3.6655 -1.6768 -1.6768 -1.6768 -1.6768 6.3865 6.3865 6.6805 6.6805 6.6805 6.6805 7.2666 7.2666 7.2666 7.2666 7.2819 7.2819 8.1889 8.1889 8.3125 8.3125 8.3125 8.3125 11.1118 11.1118 11.1118 11.1118 11.1921 11.1921 12.8295 12.8295 k = 0.0077 0.0077 0.0077 ( 2945 PWs) bands (ev): -17.1119 -17.1119 -8.3236 -8.3236 -7.8896 -7.8896 -7.8896 -7.8896 -3.6652 -3.6652 -1.6768 -1.6768 -1.6763 -1.6763 6.3854 6.3854 6.6784 6.6784 6.6799 6.6799 7.2636 7.2636 7.2657 7.2657 7.2802 7.2802 8.1862 8.1862 8.3091 8.3091 8.3100 8.3100 11.1150 11.1150 11.1153 11.1153 11.1955 11.1955 12.8325 12.8326 k = 0.0154 0.0154 0.0154 ( 2945 PWs) bands (ev): -17.1116 -17.1116 -8.3231 -8.3231 -7.8890 -7.8890 -7.8889 -7.8889 -3.6646 -3.6646 -1.6768 -1.6768 -1.6750 -1.6750 6.3820 6.3820 6.6723 6.6723 6.6779 6.6779 7.2543 7.2543 7.2605 7.2605 7.2776 7.2776 8.1780 8.1780 8.2991 8.2991 8.3028 8.3028 11.1246 11.1246 11.1260 11.1260 11.2057 11.2057 12.8416 12.8417 k = 0.0231 0.0231 0.0231 ( 2951 PWs) bands (ev): -17.1111 -17.1111 -8.3223 -8.3223 -7.8881 -7.8881 -7.8877 -7.8877 -3.6635 -3.6635 -1.6769 -1.6769 -1.6727 -1.6727 6.3763 6.3763 6.6621 6.6621 6.6745 6.6745 7.2391 7.2391 7.2473 7.2473 7.2778 7.2778 8.1643 8.1643 8.2827 8.2827 8.2909 8.2909 11.1404 11.1404 11.1436 11.1436 11.2224 11.2224 12.8567 12.8568 k = 0.0308 0.0308 0.0308 ( 2951 PWs) bands (ev): -17.1105 -17.1105 -8.3211 -8.3211 -7.8867 -7.8867 -7.8861 -7.8861 -3.6620 -3.6620 -1.6770 -1.6770 -1.6696 -1.6696 6.3680 6.3680 6.6482 6.6482 6.6698 6.6698 7.2182 7.2182 7.2271 7.2271 7.2803 7.2803 8.1451 8.1451 8.2605 8.2605 8.2746 8.2746 11.1623 11.1623 11.1677 11.1677 11.2455 11.2455 12.8774 12.8779 k = 0.0385 0.0385 0.0385 ( 2951 PWs) bands (ev): -17.1096 -17.1096 -8.3196 -8.3196 -7.8850 -7.8850 -7.8840 -7.8840 -3.6601 -3.6601 -1.6772 -1.6772 -1.6656 -1.6656 6.3569 6.3569 6.6309 6.6309 6.6637 6.6637 7.1920 7.1920 7.2010 7.2010 7.2842 7.2842 8.1204 8.1204 8.2330 8.2330 8.2540 8.2540 11.1900 11.1900 11.1980 11.1980 11.2747 11.2747 12.9046 12.9050 k = 0.0462 0.0462 0.0462 ( 2951 PWs) bands (ev): -17.1085 -17.1085 -8.3177 -8.3177 -7.8829 -7.8829 -7.8815 -7.8815 -3.6578 -3.6578 -1.6774 -1.6774 -1.6608 -1.6608 6.3427 6.3427 6.6106 6.6106 6.6562 6.6562 7.1607 7.1607 7.1696 7.1696 7.2892 7.2892 8.0901 8.0901 8.2011 8.2011 8.2295 8.2295 11.2232 11.2232 11.2340 11.2340 11.3096 11.3096 12.9371 12.9384 k = 0.0538 0.0538 0.0538 ( 2951 PWs) bands (ev): -17.1073 -17.1073 -8.3154 -8.3154 -7.8804 -7.8804 -7.8785 -7.8785 -3.6552 -3.6552 -1.6778 -1.6778 -1.6553 -1.6553 6.3249 6.3249 6.5879 6.5879 6.6471 6.6471 7.1250 7.1250 7.1336 7.1336 7.2952 7.2952 8.0539 8.0539 8.1658 8.1658 8.2015 8.2015 11.2616 11.2616 11.2751 11.2751 11.3498 11.3498 12.9764 12.9774 k = 0.0615 0.0615 0.0615 ( 2957 PWs) bands (ev): -17.1059 -17.1059 -8.3127 -8.3127 -7.8776 -7.8776 -7.8750 -7.8750 -3.6523 -3.6523 -1.6783 -1.6783 -1.6490 -1.6490 6.3031 6.3031 6.5633 6.5633 6.6364 6.6364 7.0852 7.0852 7.0935 7.0935 7.3021 7.3021 8.0119 8.0119 8.1279 8.1279 8.1704 8.1704 11.3051 11.3051 11.3207 11.3207 11.3947 11.3947 13.0210 13.0217 k = 0.0692 0.0692 0.0692 ( 2957 PWs) bands (ev): -17.1043 -17.1043 -8.3095 -8.3095 -7.8743 -7.8743 -7.8711 -7.8711 -3.6492 -3.6492 -1.6789 -1.6789 -1.6421 -1.6421 6.2769 6.2769 6.5375 6.5375 6.6240 6.6240 7.0420 7.0420 7.0497 7.0497 7.3100 7.3100 7.9640 7.9640 8.0883 8.0883 8.1366 8.1366 11.3533 11.3533 11.3703 11.3703 11.4439 11.4439 13.0703 13.0724 k = 0.0769 0.0769 0.0769 ( 2963 PWs) bands (ev): -17.1026 -17.1026 -8.3059 -8.3059 -7.8707 -7.8707 -7.8667 -7.8667 -3.6460 -3.6460 -1.6797 -1.6797 -1.6347 -1.6347 6.2458 6.2458 6.5109 6.5109 6.6098 6.6098 6.9958 6.9958 7.0028 7.0028 7.3187 7.3187 7.9107 7.9107 8.0477 8.0477 8.1005 8.1005 11.4061 11.4061 11.4234 11.4234 11.4969 11.4969 13.1269 13.1288 k = 0.0846 0.0846 0.0846 ( 2957 PWs) bands (ev): -17.1006 -17.1006 -8.3017 -8.3017 -7.8666 -7.8666 -7.8619 -7.8619 -3.6426 -3.6426 -1.6807 -1.6807 -1.6267 -1.6267 6.2099 6.2099 6.4840 6.4840 6.5938 6.5938 6.9471 6.9471 6.9533 6.9533 7.3284 7.3284 7.8524 7.8524 8.0064 8.0064 8.0627 8.0627 11.4631 11.4631 11.4794 11.4794 11.5531 11.5531 13.1880 13.1904 k = 0.0923 0.0923 0.0923 ( 2966 PWs) bands (ev): -17.0986 -17.0986 -8.2970 -8.2970 -7.8622 -7.8622 -7.8567 -7.8567 -3.6391 -3.6391 -1.6820 -1.6820 -1.6184 -1.6184 6.1690 6.1690 6.4568 6.4568 6.5758 6.5758 6.8965 6.8965 6.9016 6.9016 7.3389 7.3389 7.7897 7.7897 7.9648 7.9648 8.0236 8.0236 11.5240 11.5240 11.5381 11.5381 11.6123 11.6123 13.2535 13.2561 k = 0.1000 0.1000 0.1000 ( 2960 PWs) bands (ev): -17.0964 -17.0964 -8.2918 -8.2918 -7.8575 -7.8575 -7.8510 -7.8510 -3.6356 -3.6356 -1.6836 -1.6836 -1.6097 -1.6097 6.1234 6.1234 6.4295 6.4295 6.5556 6.5556 6.8444 6.8444 6.8483 6.8483 7.3502 7.3502 7.7233 7.7233 7.9232 7.9232 7.9837 7.9837 11.5886 11.5886 11.5989 11.5989 11.6741 11.6741 13.3245 13.3266 k = 0.1077 0.1077 0.1077 ( 2960 PWs) bands (ev): -17.0941 -17.0941 -8.2859 -8.2859 -7.8523 -7.8523 -7.8448 -7.8448 -3.6322 -3.6322 -1.6855 -1.6855 -1.6009 -1.6009 6.0737 6.0737 6.4017 6.4017 6.5332 6.5332 6.7912 6.7912 6.7938 6.7938 7.3624 7.3624 7.6537 7.6537 7.8819 7.8819 7.9435 7.9435 11.6564 11.6564 11.6615 11.6615 11.7384 11.7384 13.4006 13.4028 k = 0.1154 0.1154 0.1154 ( 2966 PWs) bands (ev): -17.0916 -17.0916 -8.2794 -8.2794 -7.8467 -7.8467 -7.8383 -7.8383 -3.6290 -3.6290 -1.6878 -1.6878 -1.5919 -1.5919 6.0204 6.0204 6.3732 6.3732 6.5084 6.5084 6.7373 6.7373 6.7384 6.7384 7.3753 7.3753 7.5814 7.5814 7.8412 7.8412 7.9035 7.9035 11.7257 11.7257 11.7271 11.7271 11.8051 11.8051 13.4804 13.4825 k = 0.1231 0.1231 0.1231 ( 2969 PWs) bands (ev): -17.0890 -17.0890 -8.2722 -8.2722 -7.8408 -7.8408 -7.8313 -7.8313 -3.6259 -3.6259 -1.6905 -1.6905 -1.5830 -1.5830 5.9641 5.9641 6.3436 6.3436 6.4811 6.4811 6.6824 6.6824 6.6831 6.6831 7.3889 7.3889 7.5069 7.5069 7.8014 7.8014 7.8641 7.8641 11.7914 11.7914 11.8001 11.8001 11.8742 11.8742 13.5653 13.5661 k = 0.1308 0.1308 0.1308 ( 2975 PWs) bands (ev): -17.0863 -17.0863 -8.2642 -8.2642 -7.8345 -7.8345 -7.8239 -7.8239 -3.6231 -3.6231 -1.6937 -1.6937 -1.5743 -1.5743 5.9054 5.9054 6.3127 6.3127 6.4513 6.4513 6.6263 6.6263 6.6289 6.6289 7.4027 7.4027 7.4311 7.4311 7.7629 7.7629 7.8258 7.8258 11.8582 11.8582 11.8745 11.8745 11.9461 11.9461 13.6529 13.6547 k = 0.1385 0.1385 0.1385 ( 2969 PWs) bands (ev): -17.0836 -17.0836 -8.2556 -8.2556 -7.8278 -7.8278 -7.8161 -7.8161 -3.6206 -3.6206 -1.6974 -1.6974 -1.5659 -1.5659 5.8450 5.8450 6.2803 6.2803 6.4189 6.4189 6.5703 6.5703 6.5750 6.5750 7.3520 7.3520 7.4191 7.4191 7.7261 7.7261 7.7891 7.7891 11.9261 11.9261 11.9498 11.9498 12.0211 12.0211 13.7437 13.7453 k = 0.1462 0.1462 0.1462 ( 2969 PWs) bands (ev): -17.0807 -17.0807 -8.2461 -8.2461 -7.8208 -7.8208 -7.8078 -7.8078 -3.6186 -3.6186 -1.7016 -1.7016 -1.5579 -1.5579 5.7835 5.7835 6.2462 6.2462 6.3840 6.3840 6.5145 6.5145 6.5216 6.5216 7.2730 7.2730 7.4347 7.4347 7.6913 7.6913 7.7542 7.7542 11.9950 11.9950 12.0252 12.0252 12.0996 12.0996 13.8371 13.8382 k = 0.1538 0.1538 0.1538 ( 2968 PWs) bands (ev): -17.0777 -17.0777 -8.2359 -8.2359 -7.8134 -7.8134 -7.7992 -7.7992 -3.6170 -3.6170 -1.7063 -1.7063 -1.5504 -1.5504 5.7213 5.7213 6.2101 6.2101 6.3464 6.3464 6.4592 6.4592 6.4688 6.4688 7.1929 7.1929 7.4512 7.4512 7.6588 7.6588 7.7216 7.7216 12.0649 12.0649 12.1002 12.1002 12.1815 12.1815 13.9329 13.9335 k = 0.1615 0.1615 0.1615 ( 2968 PWs) bands (ev): -17.0747 -17.0747 -8.2248 -8.2248 -7.8056 -7.8056 -7.7902 -7.7902 -3.6159 -3.6159 -1.7117 -1.7117 -1.5437 -1.5437 5.6592 5.6592 6.1722 6.1722 6.3063 6.3063 6.4046 6.4046 6.4170 6.4170 7.1120 7.1120 7.4683 7.4683 7.6290 7.6290 7.6914 7.6914 12.1356 12.1356 12.1749 12.1749 12.2666 12.2666 14.0305 14.0305 k = 0.1692 0.1692 0.1692 ( 2974 PWs) bands (ev): -17.0716 -17.0716 -8.2129 -8.2129 -7.7975 -7.7975 -7.7809 -7.7809 -3.6153 -3.6153 -1.7176 -1.7176 -1.5379 -1.5379 5.5975 5.5975 6.1323 6.1323 6.2636 6.2636 6.3507 6.3507 6.3663 6.3663 7.0305 7.0305 7.4860 7.4860 7.6019 7.6019 7.6640 7.6640 12.2071 12.2071 12.2493 12.2493 12.3542 12.3542 14.1288 14.1296 k = 0.1769 0.1769 0.1769 ( 2968 PWs) bands (ev): -17.0685 -17.0685 -8.2001 -8.2001 -7.7891 -7.7891 -7.7711 -7.7711 -3.6155 -3.6155 -1.7243 -1.7243 -1.5330 -1.5330 5.5368 5.5368 6.0905 6.0905 6.2183 6.2183 6.2978 6.2978 6.3172 6.3172 6.9487 6.9487 7.5042 7.5042 7.5778 7.5778 7.6395 7.6395 12.2795 12.2795 12.3238 12.3238 12.4437 12.4437 14.2281 14.2304 k = 0.1846 0.1846 0.1846 ( 2968 PWs) bands (ev): -17.0653 -17.0653 -8.1864 -8.1864 -7.7803 -7.7803 -7.7611 -7.7611 -3.6163 -3.6163 -1.7316 -1.7316 -1.5293 -1.5293 5.4775 5.4775 6.0468 6.0468 6.1702 6.1702 6.2461 6.2461 6.2700 6.2700 6.8666 6.8666 7.5228 7.5228 7.5570 7.5570 7.6179 7.6179 12.3526 12.3526 12.3985 12.3985 12.5346 12.5346 14.3282 14.3290 k = 0.1923 0.1923 0.1923 ( 2962 PWs) bands (ev): -17.0621 -17.0621 -8.1719 -8.1719 -7.7711 -7.7711 -7.7506 -7.7506 -3.6178 -3.6178 -1.7396 -1.7396 -1.5269 -1.5269 5.4201 5.4201 6.0012 6.0012 6.1194 6.1194 6.1956 6.1956 6.2250 6.2250 6.7845 6.7845 7.5371 7.5371 7.5442 7.5442 7.5994 7.5994 12.4265 12.4265 12.4736 12.4736 12.6263 12.6263 14.4278 14.4294 k = 0.2000 0.2000 0.2000 ( 2956 PWs) bands (ev): -17.0589 -17.0589 -8.1564 -8.1564 -7.7617 -7.7617 -7.7399 -7.7399 -3.6200 -3.6200 -1.7483 -1.7483 -1.5260 -1.5260 5.3649 5.3649 5.9538 5.9538 6.0660 6.0660 6.1467 6.1467 6.1824 6.1824 6.7026 6.7026 7.5240 7.5240 7.5624 7.5624 7.5840 7.5840 12.5011 12.5011 12.5491 12.5491 12.7181 12.7181 14.5276 14.5335 k = 0.2077 0.2077 0.2077 ( 2968 PWs) bands (ev): -17.0557 -17.0557 -8.1401 -8.1401 -7.7520 -7.7520 -7.7289 -7.7289 -3.6231 -3.6231 -1.7577 -1.7577 -1.5265 -1.5265 5.3125 5.3125 5.9046 5.9046 6.0104 6.0104 6.0995 6.0995 6.1421 6.1421 6.6209 6.6209 7.5127 7.5127 7.5716 7.5716 7.5824 7.5824 12.5763 12.5763 12.6250 12.6250 12.8097 12.8097 14.6264 14.6292 k = 0.2154 0.2154 0.2154 ( 2971 PWs) bands (ev): -17.0524 -17.0524 -8.1229 -8.1229 -7.7420 -7.7420 -7.7176 -7.7176 -3.6270 -3.6270 -1.7678 -1.7678 -1.5288 -1.5288 5.2629 5.2629 5.8536 5.8536 5.9528 5.9528 6.0542 6.0542 6.1042 6.1042 6.5396 6.5396 7.5045 7.5045 7.5622 7.5622 7.6028 7.6028 12.6521 12.6521 12.7013 12.7013 12.9005 12.9005 14.7241 14.7283 k = 0.2231 0.2231 0.2231 ( 2965 PWs) bands (ev): -17.0492 -17.0492 -8.1048 -8.1048 -7.7317 -7.7317 -7.7061 -7.7061 -3.6317 -3.6317 -1.7786 -1.7786 -1.5327 -1.5327 5.2167 5.2167 5.8011 5.8011 5.8936 5.8936 6.0111 6.0111 6.0686 6.0686 6.4588 6.4588 7.4994 7.4994 7.5557 7.5557 7.6236 7.6236 12.7285 12.7285 12.7781 12.7781 12.9899 12.9899 14.8202 14.8209 k = 0.2308 0.2308 0.2308 ( 2959 PWs) bands (ev): -17.0459 -17.0459 -8.0858 -8.0858 -7.7211 -7.7211 -7.6943 -7.6943 -3.6373 -3.6373 -1.7902 -1.7902 -1.5386 -1.5386 5.1740 5.1740 5.7472 5.7472 5.8333 5.8333 5.9701 5.9701 6.0352 6.0352 6.3788 6.3788 7.4972 7.4972 7.5521 7.5521 7.6446 7.6446 12.8053 12.8053 12.8553 12.8553 13.0775 13.0775 14.9144 14.9203 k = 0.2385 0.2385 0.2385 ( 2965 PWs) bands (ev): -17.0427 -17.0427 -8.0660 -8.0660 -7.7104 -7.7104 -7.6823 -7.6823 -3.6437 -3.6437 -1.8023 -1.8023 -1.5463 -1.5463 5.1350 5.1350 5.6921 5.6921 5.7721 5.7721 5.9313 5.9313 6.0039 6.0039 6.2996 6.2996 7.4979 7.4979 7.5512 7.5512 7.6659 7.6659 12.8825 12.8825 12.9327 12.9327 13.1627 13.1627 15.0062 15.0065 k = 0.2462 0.2462 0.2462 ( 2968 PWs) bands (ev): -17.0395 -17.0395 -8.0453 -8.0453 -7.6994 -7.6994 -7.6701 -7.6701 -3.6510 -3.6510 -1.8152 -1.8152 -1.5559 -1.5559 5.0999 5.0999 5.6360 5.6360 5.7102 5.7102 5.8947 5.8947 5.9747 5.9747 6.2215 6.2215 7.5015 7.5015 7.5529 7.5529 7.6873 7.6873 12.9600 12.9600 13.0104 13.0104 13.2453 13.2453 15.0946 15.0971 k = 0.2538 0.2538 0.2538 ( 2968 PWs) bands (ev): -17.0364 -17.0364 -8.0239 -8.0239 -7.6882 -7.6882 -7.6577 -7.6577 -3.6592 -3.6592 -1.8286 -1.8286 -1.5676 -1.5676 5.0689 5.0689 5.5793 5.5793 5.6481 5.6481 5.8602 5.8602 5.9476 5.9476 6.1446 6.1446 7.5076 7.5076 7.5572 7.5572 7.7089 7.7089 13.0377 13.0377 13.0882 13.0882 13.3246 13.3246 15.1823 15.1949 k = 0.2615 0.2615 0.2615 ( 2974 PWs) bands (ev): -17.0332 -17.0332 -8.0017 -8.0017 -7.6768 -7.6768 -7.6452 -7.6452 -3.6682 -3.6682 -1.8426 -1.8426 -1.5811 -1.5811 5.0419 5.0419 5.5222 5.5222 5.5859 5.5859 5.8277 5.8277 5.9225 5.9225 6.0692 6.0692 7.5163 7.5163 7.5639 7.5639 7.7305 7.7305 13.1153 13.1153 13.1660 13.1660 13.4004 13.4004 15.2684 15.2738 k = 0.2692 0.2692 0.2692 ( 2971 PWs) bands (ev): -17.0302 -17.0302 -7.9789 -7.9789 -7.6653 -7.6653 -7.6326 -7.6326 -3.6780 -3.6780 -1.8572 -1.8572 -1.5967 -1.5967 5.0190 5.0190 5.4649 5.4649 5.5239 5.5239 5.7970 5.7970 5.8992 5.8992 5.9955 5.9955 7.5275 7.5275 7.5730 7.5730 7.7522 7.7522 13.1929 13.1929 13.2436 13.2436 13.4724 13.4724 15.3008 15.3008 k = 0.2769 0.2769 0.2769 ( 2974 PWs) bands (ev): -17.0271 -17.0271 -7.9554 -7.9554 -7.6537 -7.6537 -7.6199 -7.6199 -3.6886 -3.6886 -1.8723 -1.8723 -1.6141 -1.6141 5.0001 5.0001 5.4077 5.4077 5.4623 5.4623 5.7678 5.7678 5.8779 5.8779 5.9241 5.9241 7.5409 7.5409 7.5843 7.5843 7.7738 7.7738 13.2702 13.2702 13.3209 13.3209 13.5402 13.5402 15.3176 15.3176 k = 0.2846 0.2846 0.2846 ( 2977 PWs) bands (ev): -17.0241 -17.0241 -7.9313 -7.9313 -7.6419 -7.6419 -7.6071 -7.6071 -3.7000 -3.7000 -1.8877 -1.8877 -1.6333 -1.6333 4.9851 4.9851 5.3509 5.3509 5.4012 5.4012 5.7394 5.7394 5.8557 5.8557 5.8583 5.8583 7.5564 7.5564 7.5977 7.5977 7.7954 7.7954 13.3470 13.3470 13.3976 13.3976 13.6039 13.6039 15.3332 15.3332 k = 0.2923 0.2923 0.2923 ( 2977 PWs) bands (ev): -17.0212 -17.0212 -7.9067 -7.9067 -7.6301 -7.6301 -7.5943 -7.5943 -3.7120 -3.7120 -1.9036 -1.9036 -1.6542 -1.6542 4.9737 4.9737 5.2946 5.2946 5.3409 5.3409 5.7098 5.7098 5.7925 5.7925 5.8404 5.8404 7.5740 7.5740 7.6131 7.6131 7.8169 7.8169 13.4232 13.4232 13.4736 13.4736 13.6634 13.6634 15.3486 15.3486 k = 0.3000 0.3000 0.3000 ( 2971 PWs) bands (ev): -17.0184 -17.0184 -7.8816 -7.8816 -7.6182 -7.6182 -7.5816 -7.5816 -3.7248 -3.7248 -1.9198 -1.9198 -1.6768 -1.6768 4.9657 4.9657 5.2391 5.2391 5.2816 5.2816 5.6743 5.6743 5.7396 5.7396 5.8241 5.8241 7.5935 7.5935 7.6305 7.6305 7.8381 7.8381 13.4986 13.4986 13.5485 13.5485 13.7186 13.7186 15.3637 15.3637 k = 0.3077 0.3077 0.3077 ( 2983 PWs) bands (ev): -17.0156 -17.0156 -7.8562 -7.8562 -7.6063 -7.6063 -7.5689 -7.5689 -3.7382 -3.7382 -1.9362 -1.9362 -1.7008 -1.7008 4.9606 4.9606 5.1845 5.1845 5.2233 5.2233 5.6273 5.6273 5.7027 5.7027 5.8094 5.8094 7.6148 7.6148 7.6496 7.6496 7.8591 7.8591 13.5729 13.5729 13.6221 13.6221 13.7700 13.7700 15.3779 15.3779 k = 0.3154 0.3154 0.3154 ( 2983 PWs) bands (ev): -17.0129 -17.0129 -7.8304 -7.8304 -7.5945 -7.5945 -7.5562 -7.5562 -3.7521 -3.7521 -1.9529 -1.9529 -1.7260 -1.7260 4.9577 4.9577 5.1311 5.1311 5.1663 5.1663 5.5736 5.5736 5.6774 5.6774 5.7961 5.7961 7.6376 7.6376 7.6704 7.6704 7.8799 7.8799 13.6459 13.6459 13.6938 13.6938 13.8177 13.8177 15.3908 15.3908 k = 0.3231 0.3231 0.3231 ( 2977 PWs) bands (ev): -17.0102 -17.0102 -7.8045 -7.8045 -7.5826 -7.5826 -7.5437 -7.5437 -3.7666 -3.7666 -1.9696 -1.9696 -1.7525 -1.7525 4.9564 4.9564 5.0790 5.0790 5.1108 5.1108 5.5198 5.5198 5.6579 5.6579 5.7842 5.7842 7.6619 7.6619 7.6927 7.6927 7.9003 7.9003 13.7173 13.7173 13.7630 13.7630 13.8626 13.8626 15.4017 15.4017 k = 0.3308 0.3308 0.3308 ( 2983 PWs) bands (ev): -17.0077 -17.0077 -7.7785 -7.7785 -7.5708 -7.5708 -7.5314 -7.5314 -3.7815 -3.7815 -1.9864 -1.9864 -1.7798 -1.7798 4.9553 4.9553 5.0288 5.0288 5.0567 5.0567 5.4689 5.4689 5.6416 5.6416 5.7735 5.7735 7.6874 7.6874 7.7163 7.7163 7.9203 7.9203 13.7869 13.7869 13.8282 13.8282 13.9058 13.9058 15.4100 15.4100 k = 0.3385 0.3385 0.3385 ( 2983 PWs) bands (ev): -17.0052 -17.0052 -7.7525 -7.7525 -7.5592 -7.5592 -7.5192 -7.5192 -3.7967 -3.7967 -2.0031 -2.0031 -1.8079 -1.8079 4.9508 4.9508 4.9830 4.9830 5.0043 5.0043 5.4228 5.4228 5.6278 5.6278 5.7639 5.7639 7.7141 7.7141 7.7412 7.7412 7.9399 7.9399 13.8542 13.8542 13.8869 13.8869 13.9501 13.9501 15.4150 15.4150 k = 0.3462 0.3462 0.3462 ( 2995 PWs) bands (ev): -17.0029 -17.0029 -7.7267 -7.7267 -7.5476 -7.5476 -7.5073 -7.5073 -3.8122 -3.8122 -2.0197 -2.0197 -1.8366 -1.8366 4.9239 4.9239 4.9536 4.9536 4.9593 4.9593 5.3829 5.3829 5.6162 5.6162 5.7555 5.7555 7.7418 7.7418 7.7671 7.7671 7.9590 7.9590 13.9190 13.9190 13.9354 13.9354 13.9988 13.9988 15.3999 15.4143 k = 0.3538 0.3538 0.3538 ( 2983 PWs) bands (ev): -17.0006 -17.0006 -7.7011 -7.7011 -7.5362 -7.5362 -7.4956 -7.4956 -3.8279 -3.8279 -2.0362 -2.0362 -1.8655 -1.8655 4.8805 4.8805 4.9048 4.9048 4.9503 4.9503 5.3505 5.3505 5.6066 5.6066 5.7480 5.7480 7.7702 7.7702 7.7939 7.7939 7.9775 7.9775 13.9738 13.9738 13.9808 13.9808 14.0519 14.0519 15.3420 15.3420 k = 0.3615 0.3615 0.3615 ( 2983 PWs) bands (ev): -16.9984 -16.9984 -7.6758 -7.6758 -7.5249 -7.5249 -7.4842 -7.4842 -3.8436 -3.8436 -2.0523 -2.0523 -1.8946 -1.8946 4.8368 4.8368 4.8580 4.8580 4.9388 4.9388 5.3266 5.3266 5.5990 5.5990 5.7414 5.7414 7.7991 7.7991 7.8214 7.8214 7.9954 7.9954 14.0054 14.0054 14.0392 14.0392 14.1058 14.1058 15.2882 15.2882 k = 0.3692 0.3692 0.3692 ( 2983 PWs) bands (ev): -16.9963 -16.9963 -7.6511 -7.6511 -7.5138 -7.5138 -7.4732 -7.4732 -3.8594 -3.8594 -2.0681 -2.0681 -1.9235 -1.9235 4.7946 4.7946 4.8132 4.8132 4.9223 4.9223 5.3115 5.3115 5.5935 5.5935 5.7357 5.7357 7.8284 7.8284 7.8493 7.8493 8.0127 8.0127 14.0329 14.0329 14.0937 14.0937 14.1574 14.1574 15.2340 15.2340 k = 0.3769 0.3769 0.3769 ( 2983 PWs) bands (ev): -16.9943 -16.9943 -7.6271 -7.6271 -7.5029 -7.5029 -7.4625 -7.4625 -3.8750 -3.8750 -2.0835 -2.0835 -1.9521 -1.9521 4.7542 4.7542 4.7705 4.7705 4.9008 4.9008 5.3045 5.3045 5.5900 5.5900 5.7307 5.7307 7.8579 7.8579 7.8775 7.8775 8.0293 8.0293 14.0575 14.0575 14.1436 14.1436 14.2053 14.2053 15.1808 15.1808 k = 0.3846 0.3846 0.3846 ( 2992 PWs) bands (ev): -16.9925 -16.9925 -7.6040 -7.6040 -7.4922 -7.4922 -7.4523 -7.4523 -3.8905 -3.8905 -2.0984 -2.0984 -1.9801 -1.9801 4.7159 4.7159 4.7300 4.7300 4.8755 4.8755 5.3040 5.3040 5.5888 5.5888 5.7263 5.7263 7.8873 7.8873 7.9058 7.9058 8.0452 8.0452 14.0799 14.0799 14.1883 14.1883 14.2482 14.2482 15.1301 15.1301 k = 0.3923 0.3923 0.3923 ( 2986 PWs) bands (ev): -16.9907 -16.9907 -7.5818 -7.5818 -7.4816 -7.4816 -7.4426 -7.4426 -3.9056 -3.9056 -2.1127 -2.1127 -2.0074 -2.0074 4.6796 4.6796 4.6919 4.6919 4.8475 4.8475 5.3082 5.3082 5.5898 5.5898 5.7225 5.7225 7.9163 7.9163 7.9339 7.9339 8.0602 8.0602 14.1005 14.1005 14.2269 14.2269 14.2850 14.2850 15.0834 15.0834 k = 0.4000 0.4000 0.4000 ( 2986 PWs) bands (ev): -16.9890 -16.9890 -7.5609 -7.5609 -7.4711 -7.4711 -7.4333 -7.4333 -3.9204 -3.9204 -2.1263 -2.1263 -2.0338 -2.0338 4.6455 4.6455 4.6561 4.6561 4.8183 4.8183 5.3152 5.3152 5.5931 5.5931 5.7193 5.7193 7.9448 7.9448 7.9615 7.9615 8.0745 8.0745 14.1195 14.1195 14.2588 14.2588 14.3150 14.3150 15.0418 15.0418 k = 0.4077 0.4077 0.4077 ( 2992 PWs) bands (ev): -16.9875 -16.9875 -7.5415 -7.5415 -7.4607 -7.4607 -7.4245 -7.4245 -3.9346 -3.9346 -2.1393 -2.1393 -2.0590 -2.0590 4.6137 4.6137 4.6226 4.6226 4.7888 4.7888 5.3236 5.3236 5.5988 5.5988 5.7165 5.7165 7.9725 7.9725 7.9885 7.9885 8.0879 8.0879 14.1370 14.1370 14.2832 14.2832 14.3373 14.3373 15.0066 15.0068 k = 0.4154 0.4154 0.4154 ( 2980 PWs) bands (ev): -16.9861 -16.9861 -7.5237 -7.5237 -7.4503 -7.4503 -7.4163 -7.4163 -3.9481 -3.9481 -2.1514 -2.1514 -2.0829 -2.0829 4.5843 4.5843 4.5917 4.5917 4.7601 4.7601 5.3323 5.3323 5.6066 5.6066 5.7142 5.7142 7.9992 7.9992 8.0145 8.0145 8.1004 8.1004 14.1534 14.1534 14.2997 14.2997 14.3515 14.3515 14.9787 14.9787 k = 0.4231 0.4231 0.4231 ( 2980 PWs) bands (ev): -16.9848 -16.9847 -7.5077 -7.5077 -7.4399 -7.4399 -7.4088 -7.4088 -3.9610 -3.9610 -2.1628 -2.1628 -2.1053 -2.1053 4.5572 4.5572 4.5633 4.5633 4.7326 4.7326 5.3405 5.3405 5.6163 5.6163 5.7122 5.7122 8.0245 8.0245 8.0393 8.0393 8.1120 8.1120 14.1685 14.1685 14.3083 14.3083 14.3578 14.3578 14.9583 14.9583 k = 0.4308 0.4308 0.4308 ( 2986 PWs) bands (ev): -16.9836 -16.9836 -7.4937 -7.4937 -7.4295 -7.4295 -7.4018 -7.4018 -3.9729 -3.9729 -2.1732 -2.1732 -2.1260 -2.1260 4.5325 4.5325 4.5375 4.5375 4.7068 4.7068 5.3478 5.3478 5.6275 5.6275 5.7106 5.7106 8.0483 8.0483 8.0627 8.0627 8.1226 8.1226 14.1825 14.1825 14.3097 14.3097 14.3571 14.3571 14.9453 14.9453 k = 0.4385 0.4385 0.4385 ( 2986 PWs) bands (ev): -16.9825 -16.9825 -7.4817 -7.4817 -7.4193 -7.4193 -7.3955 -7.3955 -3.9840 -3.9840 -2.1827 -2.1827 -2.1450 -2.1450 4.5103 4.5103 4.5142 4.5142 4.6831 4.6831 5.3541 5.3541 5.6396 5.6396 5.7092 5.7092 8.0702 8.0702 8.0845 8.0845 8.1323 8.1323 14.1952 14.1952 14.3050 14.3050 14.3508 14.3508 14.9385 14.9385 k = 0.4462 0.4462 0.4462 ( 2986 PWs) bands (ev): -16.9815 -16.9815 -7.4716 -7.4716 -7.4094 -7.4094 -7.3899 -7.3899 -3.9940 -3.9940 -2.1912 -2.1912 -2.1620 -2.1620 4.4907 4.4907 4.4936 4.4936 4.6618 4.6618 5.3592 5.3592 5.6520 5.6520 5.7081 5.7081 8.0901 8.0901 8.1043 8.1043 8.1409 8.1409 14.2065 14.2065 14.2960 14.2960 14.3407 14.3407 14.9368 14.9368 k = 0.4538 0.4538 0.4538 ( 2986 PWs) bands (ev): -16.9807 -16.9807 -7.4633 -7.4633 -7.4001 -7.4001 -7.3849 -7.3849 -4.0028 -4.0028 -2.1986 -2.1986 -2.1770 -2.1770 4.4735 4.4735 4.4757 4.4757 4.6430 4.6430 5.3633 5.3633 5.6642 5.6642 5.7071 5.7071 8.1077 8.1077 8.1220 8.1220 8.1487 8.1487 14.2163 14.2163 14.2844 14.2844 14.3288 14.3288 14.9385 14.9385 k = 0.4615 0.4615 0.4615 ( 2980 PWs) bands (ev): -16.9800 -16.9800 -7.4565 -7.4565 -7.3917 -7.3917 -7.3807 -7.3807 -4.0105 -4.0105 -2.2050 -2.2050 -2.1899 -2.1899 4.4590 4.4590 4.4605 4.4605 4.6268 4.6268 5.3665 5.3665 5.6756 5.6756 5.7064 5.7064 8.1228 8.1228 8.1373 8.1373 8.1554 8.1554 14.2243 14.2243 14.2719 14.2719 14.3169 14.3169 14.9422 14.9423 k = 0.4692 0.4692 0.4692 ( 2998 PWs) bands (ev): -16.9794 -16.9794 -7.4513 -7.4513 -7.3846 -7.3846 -7.3773 -7.3773 -4.0168 -4.0168 -2.2102 -2.2102 -2.2005 -2.2005 4.4471 4.4471 4.4480 4.4480 4.6135 4.6135 5.3689 5.3689 5.6855 5.6855 5.7058 5.7058 8.1351 8.1351 8.1501 8.1501 8.1613 8.1613 14.2300 14.2300 14.2599 14.2599 14.3065 14.3065 14.9467 14.9468 k = 0.4769 0.4769 0.4769 ( 3016 PWs) bands (ev): -16.9790 -16.9790 -7.4473 -7.4473 -7.3788 -7.3788 -7.3745 -7.3745 -4.0218 -4.0218 -2.2144 -2.2144 -2.2089 -2.2089 4.4378 4.4378 4.4383 4.4383 4.6030 4.6030 5.3706 5.3706 5.6938 5.6938 5.7054 5.7054 8.1444 8.1444 8.1602 8.1602 8.1662 8.1662 14.2334 14.2334 14.2494 14.2494 14.2988 14.2988 14.9512 14.9523 k = 0.4846 0.4846 0.4846 ( 3016 PWs) bands (ev): -16.9787 -16.9787 -7.4445 -7.4445 -7.3745 -7.3745 -7.3726 -7.3726 -4.0254 -4.0254 -2.2173 -2.2173 -2.2149 -2.2149 4.4311 4.4311 4.4314 4.4314 4.5955 4.5955 5.3718 5.3718 5.6999 5.6999 5.7051 5.7051 8.1509 8.1509 8.1676 8.1676 8.1701 8.1701 14.2347 14.2347 14.2415 14.2415 14.2941 14.2941 14.9548 14.9562 k = 0.4923 0.4923 0.4923 ( 3016 PWs) bands (ev): -16.9785 -16.9785 -7.4428 -7.4428 -7.3719 -7.3719 -7.3714 -7.3714 -4.0276 -4.0276 -2.2191 -2.2191 -2.2185 -2.2185 4.4271 4.4271 4.4272 4.4272 4.5910 4.5910 5.3725 5.3725 5.7036 5.7036 5.7049 5.7049 8.1546 8.1546 8.1720 8.1720 8.1726 8.1726 14.2348 14.2348 14.2364 14.2364 14.2917 14.2917 14.9571 14.9573 k = 0.5000 0.5000 0.5000 ( 3016 PWs) bands (ev): -16.9784 -16.9784 -7.4423 -7.4423 -7.3710 -7.3710 -7.3710 -7.3710 -4.0284 -4.0284 -2.2197 -2.2197 -2.2197 -2.2197 4.4258 4.4258 4.4258 4.4258 4.5895 4.5895 5.3727 5.3727 5.7049 5.7049 5.7049 5.7049 8.1558 8.1558 8.1735 8.1735 8.1735 8.1735 14.2347 14.2347 14.2347 14.2347 14.2911 14.2911 14.9579 14.9579 k = 0.5000 0.5000 0.5000 ( 3016 PWs) bands (ev): -16.9784 -16.9784 -7.4423 -7.4423 -7.3710 -7.3710 -7.3710 -7.3710 -4.0284 -4.0284 -2.2197 -2.2197 -2.2197 -2.2197 4.4258 4.4258 4.4258 4.4258 4.5895 4.5895 5.3727 5.3727 5.7049 5.7049 5.7049 5.7049 8.1558 8.1558 8.1735 8.1735 8.1735 8.1735 14.2347 14.2347 14.2347 14.2347 14.2911 14.2911 14.9579 14.9579 k = 0.4907 0.5000 0.4907 ( 3016 PWs) bands (ev): -16.9785 -16.9785 -7.4428 -7.4428 -7.3719 -7.3719 -7.3714 -7.3714 -4.0277 -4.0277 -2.2191 -2.2191 -2.2185 -2.2185 4.4264 4.4264 4.4278 4.4278 4.5910 4.5910 5.3725 5.3725 5.7036 5.7036 5.7050 5.7050 8.1546 8.1546 8.1720 8.1720 8.1727 8.1727 14.2349 14.2349 14.2363 14.2363 14.2917 14.2917 14.9573 14.9574 k = 0.4815 0.5000 0.4815 ( 3016 PWs) bands (ev): -16.9787 -16.9787 -7.4444 -7.4444 -7.3745 -7.3745 -7.3724 -7.3724 -4.0255 -4.0255 -2.2173 -2.2173 -2.2151 -2.2151 4.4283 4.4283 4.4338 4.4338 4.5954 4.5954 5.3718 5.3718 5.6999 5.6999 5.7052 5.7052 8.1510 8.1510 8.1675 8.1675 8.1705 8.1705 14.2354 14.2354 14.2407 14.2407 14.2939 14.2939 14.9552 14.9554 k = 0.4722 0.5000 0.4722 ( 3016 PWs) bands (ev): -16.9790 -16.9790 -7.4471 -7.4471 -7.3788 -7.3788 -7.3741 -7.3741 -4.0220 -4.0220 -2.2142 -2.2142 -2.2095 -2.2095 4.4311 4.4311 4.4437 4.4437 4.6031 4.6031 5.3706 5.3706 5.6938 5.6938 5.7057 5.7057 8.1445 8.1445 8.1603 8.1603 8.1672 8.1672 14.2354 14.2354 14.2472 14.2472 14.2984 14.2984 14.9511 14.9511 k = 0.4630 0.5000 0.4630 ( 3004 PWs) bands (ev): -16.9794 -16.9794 -7.4511 -7.4511 -7.3845 -7.3845 -7.3765 -7.3765 -4.0172 -4.0172 -2.2100 -2.2100 -2.2017 -2.2017 4.4345 4.4345 4.4575 4.4575 4.6143 4.6143 5.3689 5.3689 5.6856 5.6856 5.7064 5.7064 8.1348 8.1348 8.1504 8.1504 8.1632 8.1632 14.2343 14.2343 14.2545 14.2545 14.3066 14.3066 14.9443 14.9443 k = 0.4537 0.5000 0.4537 ( 2984 PWs) bands (ev): -16.9799 -16.9799 -7.4564 -7.4564 -7.3916 -7.3916 -7.3794 -7.3794 -4.0110 -4.0110 -2.2047 -2.2047 -2.1917 -2.1917 4.4382 4.4382 4.4753 4.4753 4.6292 4.6292 5.3663 5.3663 5.6756 5.6756 5.7073 5.7073 8.1217 8.1217 8.1383 8.1383 8.1584 8.1584 14.2312 14.2312 14.2611 14.2611 14.3199 14.3199 14.9342 14.9342 k = 0.4444 0.5000 0.4444 ( 2984 PWs) bands (ev): -16.9806 -16.9806 -7.4633 -7.4633 -7.3998 -7.3998 -7.3829 -7.3829 -4.0036 -4.0036 -2.1981 -2.1981 -2.1796 -2.1796 4.4418 4.4418 4.4968 4.4968 4.6483 4.6483 5.3628 5.3628 5.6641 5.6641 5.7085 5.7085 8.1054 8.1054 8.1242 8.1242 8.1528 8.1528 14.2254 14.2254 14.2660 14.2660 14.3389 14.3389 14.9204 14.9204 k = 0.4352 0.5000 0.4352 ( 2982 PWs) bands (ev): -16.9814 -16.9814 -7.4720 -7.4720 -7.4089 -7.4089 -7.3868 -7.3868 -3.9950 -3.9950 -2.1905 -2.1905 -2.1655 -2.1655 4.4451 4.4451 4.5222 4.5222 4.6716 4.6716 5.3581 5.3581 5.6517 5.6517 5.7101 5.7101 8.0858 8.0858 8.1083 8.1083 8.1465 8.1465 14.2167 14.2167 14.2687 14.2687 14.3633 14.3633 14.9028 14.9028 k = 0.4259 0.5000 0.4259 ( 2990 PWs) bands (ev): -16.9823 -16.9823 -7.4828 -7.4828 -7.4184 -7.4184 -7.3912 -7.3912 -3.9852 -3.9852 -2.1817 -2.1817 -2.1496 -2.1496 4.4478 4.4478 4.5513 4.5513 4.6992 4.6992 5.3518 5.3518 5.6389 5.6389 5.7122 5.7122 8.0633 8.0633 8.0908 8.0908 8.1393 8.1393 14.2047 14.2047 14.2692 14.2692 14.3924 14.3924 14.8813 14.8813 k = 0.4167 0.5000 0.4167 ( 2990 PWs) bands (ev): -16.9833 -16.9833 -7.4957 -7.4957 -7.4281 -7.4281 -7.3959 -7.3959 -3.9744 -3.9744 -2.1719 -2.1719 -2.1318 -2.1318 4.4500 4.4500 4.5841 4.5841 4.7309 4.7309 5.3437 5.3437 5.6265 5.6265 5.7148 5.7148 8.0381 8.0381 8.0720 8.0720 8.1311 8.1311 14.1893 14.1893 14.2673 14.2673 14.4258 14.4258 14.8563 14.8563 k = 0.4074 0.5000 0.4074 ( 2986 PWs) bands (ev): -16.9845 -16.9845 -7.5110 -7.5110 -7.4379 -7.4379 -7.4008 -7.4008 -3.9627 -3.9627 -2.1610 -2.1610 -2.1124 -2.1124 4.4516 4.4516 4.6204 4.6204 4.7668 4.7668 5.3333 5.3333 5.6151 5.6151 5.7180 5.7180 8.0105 8.0105 8.0519 8.0519 8.1219 8.1219 14.1704 14.1704 14.2628 14.2628 14.4629 14.4629 14.8280 14.8280 k = 0.3981 0.5000 0.3981 ( 2992 PWs) bands (ev): -16.9857 -16.9857 -7.5285 -7.5285 -7.4479 -7.4479 -7.4059 -7.4059 -3.9500 -3.9500 -2.1492 -2.1492 -2.0914 -2.0914 4.4526 4.4526 4.6602 4.6602 4.8064 4.8064 5.3203 5.3203 5.6054 5.6054 5.7221 5.7221 7.9807 7.9807 8.0308 8.0308 8.1116 8.1116 14.1478 14.1478 14.2557 14.2557 14.5034 14.5034 14.7966 14.7966 k = 0.3889 0.5000 0.3889 ( 2996 PWs) bands (ev): -16.9870 -16.9870 -7.5481 -7.5481 -7.4579 -7.4579 -7.4110 -7.4110 -3.9366 -3.9366 -2.1364 -2.1364 -2.0691 -2.0691 4.4532 4.4532 4.7034 4.7034 4.8495 4.8495 5.3047 5.3047 5.5979 5.5979 5.7272 5.7272 7.9489 7.9489 8.0089 8.0089 8.1003 8.1003 14.1214 14.1214 14.2461 14.2461 14.5472 14.5472 14.7625 14.7625 k = 0.3796 0.5000 0.3796 ( 2976 PWs) bands (ev): -16.9885 -16.9885 -7.5695 -7.5695 -7.4682 -7.4682 -7.4160 -7.4160 -3.9225 -3.9225 -2.1227 -2.1227 -2.0455 -2.0455 4.4534 4.4534 4.7497 4.7497 4.8958 4.8958 5.2866 5.2866 5.5928 5.5928 5.7335 5.7335 7.9154 7.9154 7.9862 7.9862 8.0878 8.0878 14.0913 14.0913 14.2340 14.2340 14.5937 14.5937 14.7259 14.7259 k = 0.3704 0.5000 0.3704 ( 2976 PWs) bands (ev): -16.9900 -16.9900 -7.5926 -7.5926 -7.4787 -7.4787 -7.4209 -7.4209 -3.9078 -3.9078 -2.1081 -2.1081 -2.0209 -2.0209 4.4532 4.4532 4.7992 4.7992 4.9447 4.9447 5.2663 5.2663 5.5904 5.5904 5.7414 5.7414 7.8805 7.8805 7.9630 7.9630 8.0741 8.0741 14.0573 14.0573 14.2197 14.2197 14.6419 14.6419 14.6880 14.6880 k = 0.3611 0.5000 0.3611 ( 2972 PWs) bands (ev): -16.9916 -16.9916 -7.6171 -7.6171 -7.4896 -7.4896 -7.4256 -7.4256 -3.8926 -3.8926 -2.0928 -2.0928 -1.9955 -1.9955 4.4528 4.4528 4.8516 4.8516 4.9959 4.9959 5.2443 5.2443 5.5906 5.5906 5.7511 5.7511 7.8443 7.8443 7.9393 7.9393 8.0591 8.0591 14.0195 14.0195 14.2033 14.2033 14.6431 14.6431 14.6976 14.6976 k = 0.3519 0.5000 0.3519 ( 2976 PWs) bands (ev): -16.9933 -16.9933 -7.6429 -7.6429 -7.5009 -7.5009 -7.4301 -7.4301 -3.8770 -3.8770 -2.0767 -2.0767 -1.9694 -1.9694 4.4521 4.4521 4.9068 4.9068 5.0487 5.0487 5.2215 5.2215 5.5931 5.5931 5.7631 5.7631 7.8072 7.8072 7.9154 7.9154 8.0429 8.0429 13.9780 13.9780 14.1852 14.1852 14.6010 14.6011 14.7508 14.7508 k = 0.3426 0.5000 0.3426 ( 2980 PWs) bands (ev): -16.9951 -16.9951 -7.6699 -7.6699 -7.5126 -7.5126 -7.4342 -7.4342 -3.8611 -3.8611 -2.0600 -2.0600 -1.9428 -1.9428 4.4513 4.4513 4.9646 4.9646 5.1016 5.1016 5.1992 5.1992 5.5977 5.5977 5.7780 5.7780 7.7694 7.7694 7.8911 7.8911 8.0253 8.0253 13.9326 13.9326 14.1656 14.1656 14.5566 14.5566 14.8069 14.8069 k = 0.3333 0.5000 0.3333 ( 2972 PWs) bands (ev): -16.9970 -16.9970 -7.6978 -7.6978 -7.5246 -7.5246 -7.4380 -7.4380 -3.8450 -3.8450 -2.0426 -2.0426 -1.9159 -1.9159 4.4504 4.4504 5.0248 5.0248 5.1463 5.1463 5.1857 5.1857 5.6042 5.6042 5.7965 5.7965 7.7312 7.7312 7.8666 7.8666 8.0064 8.0064 13.8837 13.8837 14.1447 14.1447 14.5107 14.5107 14.8649 14.8649 k = 0.3241 0.5000 0.3241 ( 2984 PWs) bands (ev): -16.9989 -16.9989 -7.7265 -7.7265 -7.5370 -7.5370 -7.4414 -7.4414 -3.8288 -3.8288 -2.0247 -2.0247 -1.8889 -1.8889 4.4494 4.4494 5.0871 5.0871 5.1433 5.1433 5.2205 5.2205 5.6121 5.6121 5.8192 5.8192 7.6929 7.6929 7.8420 7.8420 7.9860 7.9860 13.8311 13.8311 14.1229 14.1229 14.4638 14.4638 14.9245 14.9245 k = 0.3148 0.5000 0.3148 ( 2984 PWs) bands (ev): -17.0009 -17.0009 -7.7558 -7.7558 -7.5498 -7.5498 -7.4444 -7.4444 -3.8125 -3.8125 -2.0063 -2.0063 -1.8621 -1.8621 4.4484 4.4484 5.1237 5.1237 5.1513 5.1513 5.2721 5.2721 5.6213 5.6213 5.8470 5.8470 7.6547 7.6547 7.8171 7.8171 7.9642 7.9642 13.7750 13.7750 14.1002 14.1002 14.4162 14.4163 14.9856 14.9856 k = 0.3056 0.5000 0.3056 ( 2974 PWs) bands (ev): -17.0029 -17.0029 -7.7857 -7.7857 -7.5627 -7.5627 -7.4470 -7.4470 -3.7963 -3.7963 -1.9875 -1.9875 -1.8356 -1.8356 4.4474 4.4474 5.1044 5.1044 5.2169 5.2169 5.3237 5.3237 5.6315 5.6315 5.8807 5.8807 7.6170 7.6170 7.7921 7.7921 7.9409 7.9409 13.7155 13.7155 14.0769 14.0769 14.3683 14.3683 15.0478 15.0478 k = 0.2963 0.5000 0.2963 ( 2974 PWs) bands (ev): -17.0050 -17.0050 -7.8160 -7.8160 -7.5759 -7.5759 -7.4491 -7.4491 -3.7802 -3.7802 -1.9683 -1.9683 -1.8096 -1.8096 4.4465 4.4465 5.0870 5.0870 5.2835 5.2835 5.3735 5.3735 5.6425 5.6425 5.9210 5.9210 7.5800 7.5800 7.7670 7.7670 7.9160 7.9160 13.6528 13.6528 14.0532 14.0532 14.3203 14.3203 15.1108 15.1108 k = 0.2870 0.5000 0.2870 ( 2968 PWs) bands (ev): -17.0072 -17.0072 -7.8465 -7.8465 -7.5893 -7.5893 -7.4507 -7.4507 -3.7643 -3.7643 -1.9489 -1.9489 -1.7843 -1.7843 4.4457 4.4457 5.0722 5.0722 5.3502 5.3502 5.4212 5.4212 5.6543 5.6543 5.9683 5.9683 7.5441 7.5441 7.7416 7.7416 7.8895 7.8895 13.5869 13.5869 14.0293 14.0293 14.2727 14.2727 15.1745 15.1745 k = 0.2778 0.5000 0.2778 ( 2968 PWs) bands (ev): -17.0093 -17.0093 -7.8773 -7.8773 -7.6028 -7.6028 -7.4519 -7.4519 -3.7487 -3.7487 -1.9292 -1.9292 -1.7598 -1.7598 4.4450 4.4450 5.0605 5.0605 5.4152 5.4152 5.4682 5.4682 5.6666 5.6666 6.0225 6.0225 7.5096 7.5096 7.7159 7.7159 7.8615 7.8615 13.5181 13.5181 14.0054 14.0054 14.2256 14.2256 15.2386 15.2386 k = 0.2685 0.5000 0.2685 ( 2964 PWs) bands (ev): -17.0115 -17.0115 -7.9080 -7.9080 -7.6164 -7.6164 -7.4525 -7.4525 -3.7334 -3.7334 -1.9094 -1.9094 -1.7364 -1.7364 4.4444 4.4444 5.0522 5.0522 5.4737 5.4737 5.5188 5.5188 5.6797 5.6797 6.0833 6.0833 7.4770 7.4770 7.6899 7.6899 7.8318 7.8318 13.4464 13.4464 13.9815 13.9815 14.1795 14.1795 15.3026 15.3026 k = 0.2593 0.5000 0.2593 ( 2964 PWs) bands (ev): -17.0138 -17.0138 -7.9388 -7.9388 -7.6300 -7.6300 -7.4526 -7.4526 -3.7186 -3.7186 -1.8895 -1.8895 -1.7142 -1.7142 4.4441 4.4441 5.0478 5.0478 5.5205 5.5205 5.5779 5.5779 5.6936 5.6936 6.1501 6.1501 7.4467 7.4467 7.6635 7.6635 7.8005 7.8005 13.3720 13.3720 13.9578 13.9578 14.1346 14.1346 15.3662 15.3662 k = 0.2500 0.5000 0.2500 ( 2972 PWs) bands (ev): -17.0160 -17.0160 -7.9693 -7.9693 -7.6436 -7.6436 -7.4523 -7.4523 -3.7042 -3.7042 -1.8697 -1.8697 -1.6932 -1.6932 4.4439 4.4439 5.0474 5.0474 5.5588 5.5588 5.6420 5.6420 5.7087 5.7087 6.2221 6.2221 7.4190 7.4190 7.6367 7.6367 7.7676 7.7676 13.2952 13.2952 13.9343 13.9343 14.0912 14.0912 15.4284 15.4284 k = 0.2407 0.5000 0.2407 ( 2964 PWs) bands (ev): -17.0182 -17.0182 -7.9996 -7.9996 -7.6571 -7.6571 -7.4514 -7.4514 -3.6903 -3.6903 -1.8499 -1.8499 -1.6737 -1.6737 4.4439 4.4439 5.0513 5.0513 5.5928 5.5928 5.7039 5.7039 5.7280 5.7280 6.2985 6.2985 7.3946 7.3946 7.6094 7.6094 7.7331 7.7331 13.2162 13.2162 13.9111 13.9111 14.0498 14.0498 15.4874 15.4875 k = 0.2315 0.5000 0.2315 ( 2964 PWs) bands (ev): -17.0205 -17.0205 -8.0295 -8.0295 -7.6705 -7.6705 -7.4501 -7.4501 -3.6769 -3.6769 -1.8303 -1.8303 -1.6556 -1.6556 4.4442 4.4442 5.0597 5.0597 5.6244 5.6244 5.7357 5.7357 5.7773 5.7773 6.3784 6.3784 7.3739 7.3739 7.5814 7.5814 7.6970 7.6970 13.1351 13.1351 13.8884 13.8884 14.0104 14.0104 15.5355 15.5356 k = 0.2222 0.5000 0.2222 ( 2960 PWs) bands (ev): -17.0227 -17.0227 -8.0590 -8.0590 -7.6838 -7.6838 -7.4483 -7.4483 -3.6642 -3.6642 -1.8109 -1.8109 -1.6390 -1.6390 4.4447 4.4447 5.0727 5.0727 5.6544 5.6544 5.7544 5.7544 5.8388 5.8388 6.4612 6.4612 7.3575 7.3575 7.5527 7.5527 7.6594 7.6594 13.0524 13.0524 13.8659 13.8659 13.9735 13.9735 15.5356 15.5356 k = 0.2130 0.5000 0.2130 ( 2954 PWs) bands (ev): -17.0249 -17.0249 -8.0879 -8.0879 -7.6968 -7.6968 -7.4461 -7.4461 -3.6521 -3.6521 -1.7917 -1.7917 -1.6239 -1.6239 4.4455 4.4455 5.0904 5.0904 5.6833 5.6833 5.7732 5.7732 5.8981 5.8981 6.5460 6.5460 7.3461 7.3461 7.5232 7.5232 7.6202 7.6202 12.9681 12.9681 13.8439 13.8439 13.9393 13.9393 15.4876 15.4876 k = 0.2037 0.5000 0.2037 ( 2954 PWs) bands (ev): -17.0271 -17.0271 -8.1162 -8.1162 -7.7096 -7.7096 -7.4435 -7.4435 -3.6406 -3.6406 -1.7730 -1.7730 -1.6104 -1.6104 4.4464 4.4464 5.1129 5.1129 5.7113 5.7113 5.7929 5.7929 5.9538 5.9538 6.6324 6.6324 7.3403 7.3403 7.4928 7.4928 7.5796 7.5796 12.8827 12.8827 13.8223 13.8223 13.9080 13.9080 15.4308 15.4308 k = 0.1944 0.5000 0.1944 ( 2960 PWs) bands (ev): -17.0293 -17.0293 -8.1438 -8.1438 -7.7221 -7.7221 -7.4405 -7.4405 -3.6299 -3.6299 -1.7547 -1.7547 -1.5984 -1.5984 4.4476 4.4476 5.1399 5.1399 5.7388 5.7388 5.8138 5.8138 6.0049 6.0049 6.7197 6.7197 7.3405 7.3405 7.4614 7.4614 7.5376 7.5376 12.7964 12.7964 13.8011 13.8011 13.8796 13.8796 15.3725 15.3725 k = 0.1852 0.5000 0.1852 ( 2960 PWs) bands (ev): -17.0314 -17.0314 -8.1706 -8.1706 -7.7343 -7.7343 -7.4372 -7.4372 -3.6198 -3.6198 -1.7369 -1.7369 -1.5878 -1.5878 4.4490 4.4490 5.1717 5.1717 5.7660 5.7660 5.8357 5.8357 6.0507 6.0507 6.8074 6.8074 7.3473 7.3473 7.4288 7.4288 7.4944 7.4944 12.7096 12.7096 13.7805 13.7805 13.8543 13.8543 15.3144 15.3144 k = 0.1759 0.5000 0.1759 ( 2952 PWs) bands (ev): -17.0334 -17.0334 -8.1966 -8.1966 -7.7462 -7.7462 -7.4335 -7.4335 -3.6105 -3.6105 -1.7197 -1.7197 -1.5786 -1.5786 4.4506 4.4506 5.2079 5.2079 5.7931 5.7931 5.8587 5.8587 6.0907 6.0907 6.8951 6.8951 7.3605 7.3605 7.3952 7.3952 7.4500 7.4500 12.6226 12.6226 13.7607 13.7607 13.8319 13.8319 15.2570 15.2570 k = 0.1667 0.5000 0.1667 ( 2952 PWs) bands (ev): -17.0354 -17.0354 -8.2216 -8.2216 -7.7576 -7.7576 -7.4296 -7.4296 -3.6019 -3.6019 -1.7032 -1.7032 -1.5708 -1.5708 4.4524 4.4524 5.2485 5.2485 5.8202 5.8202 5.8824 5.8824 6.1246 6.1246 6.9822 6.9822 7.3582 7.3582 7.3824 7.3824 7.4048 7.4048 12.5358 12.5358 13.7419 13.7419 13.8122 13.8122 15.2006 15.2006 k = 0.1574 0.5000 0.1574 ( 2952 PWs) bands (ev): -17.0374 -17.0374 -8.2456 -8.2456 -7.7687 -7.7687 -7.4255 -7.4255 -3.5940 -3.5940 -1.6874 -1.6874 -1.5640 -1.5640 4.4543 4.4543 5.2933 5.2933 5.8477 5.8477 5.9068 5.9068 6.1524 6.1524 7.0682 7.0682 7.3217 7.3217 7.3586 7.3586 7.4090 7.4090 12.4495 12.4495 13.7245 13.7245 13.7949 13.7949 15.1456 15.1456 k = 0.1481 0.5000 0.1481 ( 2956 PWs) bands (ev): -17.0393 -17.0393 -8.2686 -8.2686 -7.7792 -7.7792 -7.4212 -7.4212 -3.5868 -3.5868 -1.6725 -1.6725 -1.5583 -1.5583 4.4564 4.4564 5.3420 5.3420 5.8756 5.8756 5.9316 5.9316 6.1744 6.1744 7.1522 7.1522 7.2829 7.2829 7.3124 7.3124 7.4419 7.4419 12.3643 12.3643 13.7087 13.7087 13.7798 13.7798 15.0919 15.0919 k = 0.1389 0.5000 0.1389 ( 2952 PWs) bands (ev): -17.0411 -17.0411 -8.2904 -8.2904 -7.7893 -7.7893 -7.4168 -7.4168 -3.5803 -3.5803 -1.6585 -1.6585 -1.5535 -1.5535 4.4585 4.4585 5.3945 5.3945 5.9041 5.9041 5.9565 5.9565 6.1910 6.1910 7.2255 7.2255 7.2483 7.2483 7.2682 7.2682 7.4802 7.4802 12.2806 12.2806 13.6947 13.6947 13.7666 13.7666 15.0398 15.0398 k = 0.1296 0.5000 0.1296 ( 2952 PWs) bands (ev): -17.0428 -17.0428 -8.3111 -8.3111 -7.7989 -7.7989 -7.4123 -7.4123 -3.5745 -3.5745 -1.6455 -1.6455 -1.5493 -1.5493 4.4607 4.4607 5.4504 5.4504 5.9334 5.9334 5.9814 5.9814 6.2030 6.2030 7.1941 7.1941 7.2189 7.2189 7.3186 7.3186 7.5229 7.5229 12.1987 12.1987 13.6825 13.6825 13.7552 13.7552 14.9895 14.9895 k = 0.1204 0.5000 0.1204 ( 2956 PWs) bands (ev): -17.0444 -17.0444 -8.3306 -8.3306 -7.8079 -7.8079 -7.4079 -7.4079 -3.5693 -3.5693 -1.6338 -1.6338 -1.5457 -1.5457 4.4629 4.4629 5.5094 5.5094 5.9635 5.9635 6.0060 6.0060 6.2110 6.2110 7.1474 7.1474 7.1734 7.1734 7.3950 7.3950 7.5690 7.5690 12.1191 12.1191 13.6723 13.6723 13.7454 13.7454 14.9411 14.9411 k = 0.1111 0.5000 0.1111 ( 2952 PWs) bands (ev): -17.0459 -17.0459 -8.3488 -8.3488 -7.8163 -7.8163 -7.4034 -7.4034 -3.5647 -3.5647 -1.6233 -1.6233 -1.5423 -1.5423 4.4652 4.4652 5.5712 5.5712 5.9941 5.9941 6.0304 6.0304 6.2158 6.2158 7.0986 7.0986 7.1270 7.1270 7.4686 7.4686 7.6174 7.6174 12.0424 12.0424 13.6639 13.6639 13.7371 13.7371 14.8947 14.8947 k = 0.1019 0.5000 0.1019 ( 2946 PWs) bands (ev): -17.0474 -17.0474 -8.3657 -8.3657 -7.8242 -7.8242 -7.3991 -7.3991 -3.5607 -3.5607 -1.6142 -1.6142 -1.5390 -1.5390 4.4674 4.4674 5.6354 5.6354 6.0250 6.0250 6.0547 6.0547 6.2181 6.2181 7.0485 7.0485 7.0795 7.0795 7.5382 7.5382 7.6670 7.6670 11.9691 11.9691 13.6571 13.6571 13.7302 13.7302 14.8507 14.8507 k = 0.0926 0.5000 0.0926 ( 2950 PWs) bands (ev): -17.0487 -17.0487 -8.3813 -8.3813 -7.8314 -7.8314 -7.3950 -7.3950 -3.5573 -3.5573 -1.6065 -1.6065 -1.5356 -1.5356 4.4695 4.4695 5.7017 5.7017 6.0548 6.0548 6.0800 6.0800 6.2186 6.2186 6.9977 6.9977 7.0305 7.0305 7.6034 7.6034 7.7169 7.7169 11.8996 11.8996 13.6520 13.6520 13.7246 13.7246 14.8091 14.8091 k = 0.0833 0.5000 0.0833 ( 2950 PWs) bands (ev): -17.0499 -17.0499 -8.3955 -8.3955 -7.8380 -7.8380 -7.3910 -7.3910 -3.5543 -3.5543 -1.6004 -1.6004 -1.5321 -1.5321 4.4715 4.4715 5.7698 5.7698 6.0809 6.0809 6.1085 6.1085 6.2180 6.2180 6.9465 6.9465 6.9799 6.9799 7.6635 7.6635 7.7660 7.7660 11.8344 11.8344 13.6483 13.6483 13.7203 13.7203 14.7703 14.7703 k = 0.0741 0.5000 0.0741 ( 2946 PWs) bands (ev): -17.0510 -17.0510 -8.4083 -8.4083 -7.8440 -7.8440 -7.3874 -7.3874 -3.5518 -3.5518 -1.5956 -1.5956 -1.5284 -1.5284 4.4734 4.4734 5.8391 5.8391 6.1022 6.1022 6.1413 6.1413 6.2169 6.2169 6.8948 6.8948 6.9279 6.9279 7.7182 7.7182 7.8134 7.8134 11.7743 11.7743 13.6457 13.6457 13.7170 13.7170 14.7344 14.7344 k = 0.0648 0.5000 0.0648 ( 2938 PWs) bands (ev): -17.0520 -17.0520 -8.4196 -8.4196 -7.8493 -7.8493 -7.3840 -7.3840 -3.5498 -3.5498 -1.5921 -1.5921 -1.5246 -1.5246 4.4752 4.4752 5.9092 5.9092 6.1197 6.1197 6.1767 6.1767 6.2156 6.2156 6.8428 6.8428 6.8748 6.8748 7.7672 7.7672 7.8581 7.8581 11.7195 11.7195 13.6441 13.6441 13.7147 13.7147 14.7018 14.7018 k = 0.0556 0.5000 0.0556 ( 2942 PWs) bands (ev): -17.0529 -17.0529 -8.4295 -8.4295 -7.8539 -7.8539 -7.3810 -7.3810 -3.5480 -3.5480 -1.5897 -1.5897 -1.5209 -1.5209 4.4767 4.4767 5.9796 5.9796 6.1343 6.1343 6.2132 6.2132 6.2154 6.2154 6.7900 6.7900 6.8212 6.8212 7.8102 7.8102 7.8990 7.8990 11.6708 11.6708 13.6432 13.6432 13.7133 13.7133 14.6728 14.6728 k = 0.0463 0.5000 0.0463 ( 2940 PWs) bands (ev): -17.0536 -17.0536 -8.4379 -8.4379 -7.8578 -7.8578 -7.3784 -7.3784 -3.5467 -3.5467 -1.5880 -1.5880 -1.5175 -1.5175 4.4781 4.4781 6.0492 6.0492 6.1467 6.1467 6.2147 6.2147 6.2519 6.2519 6.7356 6.7356 6.7684 6.7684 7.8470 7.8470 7.9353 7.9353 11.6286 11.6286 13.6429 13.6429 13.7126 13.7126 14.6476 14.6476 k = 0.0370 0.5000 0.0370 ( 2934 PWs) bands (ev): -17.0542 -17.0542 -8.4448 -8.4448 -7.8610 -7.8610 -7.3762 -7.3762 -3.5456 -3.5456 -1.5869 -1.5869 -1.5144 -1.5144 4.4792 4.4792 6.1135 6.1135 6.1610 6.1610 6.2155 6.2155 6.2903 6.2903 6.6787 6.6787 6.7181 6.7181 7.8775 7.8775 7.9661 7.9661 11.5933 11.5933 13.6429 13.6429 13.7123 13.7123 14.6264 14.6264 k = 0.0278 0.5000 0.0278 ( 2926 PWs) bands (ev): -17.0547 -17.0547 -8.4502 -8.4502 -7.8636 -7.8636 -7.3744 -7.3744 -3.5448 -3.5448 -1.5862 -1.5862 -1.5119 -1.5119 4.4802 4.4802 6.1470 6.1470 6.2020 6.2020 6.2170 6.2170 6.3284 6.3284 6.6193 6.6193 6.6719 6.6719 7.9014 7.9014 7.9908 7.9908 11.5654 11.5654 13.6431 13.6431 13.7124 13.7124 14.6097 14.6097 k = 0.0185 0.5000 0.0185 ( 2934 PWs) bands (ev): -17.0550 -17.0550 -8.4541 -8.4541 -7.8654 -7.8654 -7.3732 -7.3732 -3.5442 -3.5442 -1.5858 -1.5858 -1.5101 -1.5101 4.4808 4.4808 6.1546 6.1546 6.2186 6.2186 6.2634 6.2634 6.3651 6.3651 6.5583 6.5583 6.6316 6.6316 7.9186 7.9186 8.0088 8.0088 11.5452 11.5452 13.6433 13.6433 13.7126 13.7126 14.5975 14.5975 k = 0.0093 0.5000 0.0093 ( 2942 PWs) bands (ev): -17.0552 -17.0552 -8.4564 -8.4564 -7.8664 -7.8664 -7.3724 -7.3724 -3.5439 -3.5439 -1.5856 -1.5856 -1.5090 -1.5090 4.4812 4.4812 6.1573 6.1573 6.2199 6.2199 6.3187 6.3187 6.4003 6.4003 6.4975 6.4975 6.6017 6.6017 7.9290 7.9290 8.0197 8.0197 11.5329 11.5329 13.6434 13.6434 13.7127 13.7127 14.5902 14.5902 k = 0.0000 0.5000-0.0000 ( 2946 PWs) bands (ev): -17.0553 -17.0553 -8.4571 -8.4571 -7.8668 -7.8668 -7.3722 -7.3722 -3.5438 -3.5438 -1.5856 -1.5856 -1.5086 -1.5086 4.4813 4.4813 6.1581 6.1581 6.2204 6.2204 6.3440 6.3440 6.4421 6.4421 6.4421 6.4421 6.5900 6.5900 7.9325 7.9325 8.0234 8.0234 11.5288 11.5288 13.6435 13.6435 13.7128 13.7128 14.5877 14.5877 k = 0.5000 0.5000-0.0000 ( 2968 PWs) bands (ev): -17.0148 -17.0148 -8.0707 -8.0707 -7.5321 -7.5321 -7.5186 -7.5186 -3.6056 -3.6056 -1.7633 -1.7633 -1.5449 -1.5449 4.3809 4.3809 4.4102 4.4102 4.4527 4.4527 5.7346 5.7346 5.7370 5.7370 7.2651 7.2651 7.3541 7.3541 7.4696 7.4696 8.1007 8.1007 13.6400 13.6400 13.6895 13.6895 14.4911 14.4911 14.6658 14.6658 k = 0.5000 0.5000 0.0132 ( 2984 PWs) bands (ev): -17.0147 -17.0147 -8.0696 -8.0696 -7.5319 -7.5319 -7.5184 -7.5184 -3.6063 -3.6063 -1.7642 -1.7642 -1.5463 -1.5463 4.3831 4.3831 4.4102 4.4102 4.4528 4.4528 5.7347 5.7347 5.7365 5.7365 7.2666 7.2666 7.3551 7.3551 7.4631 7.4631 8.1008 8.1008 13.6413 13.6413 13.6908 13.6908 14.4922 14.4922 14.6660 14.6660 k = 0.5000 0.5000 0.0263 ( 2992 PWs) bands (ev): -17.0145 -17.0145 -8.0665 -8.0665 -7.5314 -7.5314 -7.5177 -7.5177 -3.6085 -3.6085 -1.7666 -1.7666 -1.5503 -1.5503 4.3897 4.3897 4.4103 4.4103 4.4532 4.4532 5.7350 5.7350 5.7351 5.7351 7.2712 7.2712 7.3581 7.3581 7.4437 7.4437 8.1012 8.1012 13.6454 13.6454 13.6948 13.6948 14.4956 14.4956 14.6665 14.6665 k = 0.5000 0.5000 0.0395 ( 2992 PWs) bands (ev): -17.0142 -17.0142 -8.0614 -8.0614 -7.5304 -7.5304 -7.5165 -7.5165 -3.6122 -3.6122 -1.7707 -1.7707 -1.5569 -1.5569 4.4005 4.4005 4.4107 4.4107 4.4538 4.4538 5.7325 5.7325 5.7357 5.7357 7.2787 7.2787 7.3628 7.3628 7.4119 7.4119 8.1017 8.1017 13.6522 13.6522 13.7013 13.7013 14.5012 14.5012 14.6671 14.6671 k = 0.5000 0.5000 0.0526 ( 2992 PWs) bands (ev): -17.0138 -17.0138 -8.0542 -8.0542 -7.5291 -7.5291 -7.5149 -7.5149 -3.6173 -3.6173 -1.7763 -1.7763 -1.5661 -1.5661 4.4097 4.4097 4.4170 4.4170 4.4546 4.4546 5.7290 5.7290 5.7365 5.7365 7.2891 7.2891 7.3601 7.3601 7.3775 7.3775 8.1025 8.1025 13.6617 13.6617 13.7104 13.7104 14.5090 14.5090 14.6675 14.6675 k = 0.5000 0.5000 0.0658 ( 2984 PWs) bands (ev): -17.0133 -17.0133 -8.0450 -8.0450 -7.5275 -7.5275 -7.5128 -7.5128 -3.6237 -3.6237 -1.7834 -1.7834 -1.5778 -1.5778 4.4105 4.4105 4.4359 4.4359 4.4557 4.4557 5.7247 5.7247 5.7375 5.7375 7.3023 7.3023 7.3088 7.3088 7.3822 7.3822 8.1035 8.1035 13.6738 13.6738 13.7221 13.7221 14.5188 14.5188 14.6675 14.6675 k = 0.5000 0.5000 0.0789 ( 2984 PWs) bands (ev): -17.0126 -17.0126 -8.0339 -8.0339 -7.5254 -7.5254 -7.5103 -7.5103 -3.6315 -3.6315 -1.7921 -1.7921 -1.5918 -1.5918 4.4108 4.4108 4.4570 4.4570 4.4592 4.4592 5.7194 5.7194 5.7386 5.7386 7.2423 7.2423 7.3184 7.3184 7.3934 7.3934 8.1047 8.1047 13.6884 13.6884 13.7361 13.7361 14.5306 14.5306 14.6665 14.6665 k = 0.5000 0.5000 0.0921 ( 2976 PWs) bands (ev): -17.0118 -17.0118 -8.0209 -8.0209 -7.5231 -7.5231 -7.5074 -7.5074 -3.6406 -3.6406 -1.8021 -1.8021 -1.6080 -1.6080 4.4112 4.4112 4.4585 4.4585 4.4863 4.4863 5.7134 5.7134 5.7397 5.7397 7.1655 7.1655 7.3370 7.3370 7.4070 7.4070 8.1061 8.1061 13.7054 13.7054 13.7525 13.7525 14.5444 14.5444 14.6643 14.6643 k = 0.5000 0.5000 0.1053 ( 2976 PWs) bands (ev): -17.0110 -17.0110 -8.0060 -8.0060 -7.5204 -7.5204 -7.5040 -7.5040 -3.6509 -3.6509 -1.8135 -1.8135 -1.6262 -1.6262 4.4116 4.4116 4.4602 4.4602 4.5169 4.5169 5.7067 5.7067 5.7409 5.7409 7.0797 7.0797 7.3582 7.3582 7.4228 7.4228 8.1077 8.1077 13.7247 13.7247 13.7711 13.7711 14.5598 14.5598 14.6606 14.6606 k = 0.5000 0.5000 0.1184 ( 2964 PWs) bands (ev): -17.0100 -17.0100 -7.9895 -7.9895 -7.5174 -7.5174 -7.5003 -7.5003 -3.6623 -3.6623 -1.8261 -1.8261 -1.6463 -1.6463 4.4120 4.4120 4.4621 4.4621 4.5508 4.5508 5.6994 5.6994 5.7420 5.7420 6.9858 6.9858 7.3817 7.3817 7.4406 7.4406 8.1094 8.1094 13.7462 13.7462 13.7918 13.7918 14.5769 14.5769 14.6552 14.6552 k = 0.5000 0.5000 0.1316 ( 2964 PWs) bands (ev): -17.0090 -17.0090 -7.9712 -7.9712 -7.5141 -7.5141 -7.4962 -7.4962 -3.6748 -3.6748 -1.8398 -1.8398 -1.6681 -1.6681 4.4125 4.4125 4.4642 4.4642 4.5876 4.5876 5.6916 5.6916 5.7430 5.7430 6.8850 6.8850 7.4074 7.4074 7.4605 7.4605 8.1114 8.1114 13.7698 13.7698 13.8145 13.8145 14.5954 14.5954 14.6479 14.6479 k = 0.5000 0.5000 0.1447 ( 2964 PWs) bands (ev): -17.0078 -17.0078 -7.9515 -7.9515 -7.5106 -7.5106 -7.4918 -7.4918 -3.6883 -3.6883 -1.8546 -1.8546 -1.6914 -1.6914 4.4130 4.4130 4.4664 4.4664 4.6270 4.6270 5.6833 5.6833 5.7438 5.7438 6.7784 6.7784 7.4352 7.4352 7.4823 7.4823 8.1135 8.1135 13.7952 13.7952 13.8389 13.8389 14.6151 14.6151 14.6387 14.6387 k = 0.5000 0.5000 0.1579 ( 2980 PWs) bands (ev): -17.0066 -17.0066 -7.9303 -7.9303 -7.5068 -7.5068 -7.4870 -7.4870 -3.7026 -3.7026 -1.8704 -1.8704 -1.7159 -1.7159 4.4136 4.4136 4.4688 4.4688 4.6687 4.6687 5.6748 5.6748 5.7444 5.7444 6.6668 6.6668 7.4648 7.4648 7.5060 7.5060 8.1157 8.1157 13.8224 13.8224 13.8649 13.8649 14.6276 14.6276 14.6358 14.6358 k = 0.5000 0.5000 0.1711 ( 2980 PWs) bands (ev): -17.0053 -17.0053 -7.9077 -7.9077 -7.5027 -7.5027 -7.4820 -7.4820 -3.7178 -3.7178 -1.8869 -1.8869 -1.7415 -1.7415 4.4141 4.4141 4.4712 4.4712 4.7123 4.7123 5.6660 5.6660 5.7448 5.7448 6.5513 6.5513 7.4961 7.4961 7.5315 7.5315 8.1180 8.1180 13.8510 13.8510 13.8923 13.8923 14.6147 14.6147 14.6573 14.6573 k = 0.5000 0.5000 0.1842 ( 2968 PWs) bands (ev): -17.0040 -17.0040 -7.8840 -7.8840 -7.4985 -7.4985 -7.4767 -7.4767 -3.7336 -3.7336 -1.9042 -1.9042 -1.7680 -1.7680 4.4147 4.4147 4.4738 4.4738 4.7576 4.7576 5.6571 5.6571 5.7449 5.7449 6.4330 6.4330 7.5288 7.5288 7.5586 7.5586 8.1205 8.1205 13.8809 13.8809 13.9208 13.9208 14.6001 14.6001 14.6793 14.6793 k = 0.5000 0.5000 0.1974 ( 2976 PWs) bands (ev): -17.0026 -17.0026 -7.8592 -7.8592 -7.4940 -7.4940 -7.4712 -7.4712 -3.7499 -3.7499 -1.9220 -1.9220 -1.7951 -1.7951 4.4153 4.4153 4.4765 4.4765 4.8040 4.8040 5.6482 5.6482 5.7447 5.7447 6.3126 6.3126 7.5629 7.5629 7.5872 7.5872 8.1231 8.1231 13.9119 13.9119 13.9503 13.9503 14.5840 14.5840 14.7017 14.7017 k = 0.5000 0.5000 0.2105 ( 2984 PWs) bands (ev): -17.0011 -17.0011 -7.8335 -7.8335 -7.4894 -7.4894 -7.4654 -7.4654 -3.7667 -3.7667 -1.9402 -1.9402 -1.8227 -1.8227 4.4159 4.4159 4.4792 4.4792 4.8512 4.8512 5.6394 5.6394 5.7441 5.7441 6.1911 6.1911 7.5980 7.5980 7.6172 7.6172 8.1257 8.1257 13.9436 13.9436 13.9803 13.9803 14.5667 14.5667 14.7242 14.7242 k = 0.5000 0.5000 0.2237 ( 2984 PWs) bands (ev): -16.9997 -16.9997 -7.8071 -7.8071 -7.4847 -7.4847 -7.4596 -7.4596 -3.7839 -3.7839 -1.9588 -1.9588 -1.8505 -1.8505 4.4166 4.4166 4.4820 4.4820 4.8988 4.8988 5.6309 5.6309 5.7433 5.7433 6.0693 6.0693 7.6339 7.6339 7.6484 7.6484 8.1284 8.1284 13.9759 13.9759 14.0107 14.0107 14.5482 14.5482 14.7466 14.7466 k = 0.5000 0.5000 0.2368 ( 2984 PWs) bands (ev): -16.9982 -16.9982 -7.7801 -7.7801 -7.4798 -7.4798 -7.4536 -7.4536 -3.8012 -3.8012 -1.9776 -1.9776 -1.8784 -1.8784 4.4172 4.4172 4.4847 4.4847 4.9464 4.9464 5.6228 5.6228 5.7421 5.7421 5.9481 5.9481 7.6705 7.6705 7.6807 7.6807 8.1312 8.1312 14.0083 14.0083 14.0410 14.0410 14.5290 14.5290 14.7686 14.7686 k = 0.5000 0.5000 0.2500 ( 2980 PWs) bands (ev): -16.9967 -16.9967 -7.7528 -7.7528 -7.4748 -7.4748 -7.4475 -7.4475 -3.8187 -3.8187 -1.9965 -1.9965 -1.9062 -1.9062 4.4179 4.4179 4.4874 4.4874 4.9935 4.9935 5.6154 5.6154 5.7404 5.7404 5.8283 5.8283 7.7074 7.7074 7.7137 7.7137 8.1339 8.1339 14.0406 14.0406 14.0710 14.0710 14.5091 14.5091 14.7901 14.7901 k = 0.5000 0.5000 0.2632 ( 2980 PWs) bands (ev): -16.9952 -16.9952 -7.7252 -7.7252 -7.4698 -7.4698 -7.4414 -7.4414 -3.8361 -3.8361 -2.0152 -2.0152 -1.9336 -1.9336 4.4185 4.4185 4.4901 4.4901 5.0397 5.0397 5.6086 5.6086 5.7090 5.7090 5.7399 5.7399 7.7445 7.7445 7.7473 7.7473 8.1367 8.1367 14.0725 14.0725 14.1003 14.1003 14.4888 14.4888 14.8109 14.8109 k = 0.5000 0.5000 0.2763 ( 2980 PWs) bands (ev): -16.9937 -16.9937 -7.6977 -7.6977 -7.4647 -7.4647 -7.4353 -7.4353 -3.8534 -3.8534 -2.0338 -2.0338 -1.9605 -1.9605 4.4192 4.4192 4.4926 4.4926 5.0845 5.0845 5.5944 5.5944 5.6029 5.6029 5.7372 5.7372 7.7813 7.7813 7.7816 7.7816 8.1395 8.1395 14.1035 14.1035 14.1283 14.1283 14.4684 14.4684 14.8307 14.8307 k = 0.5000 0.5000 0.2895 ( 2980 PWs) bands (ev): -16.9922 -16.9922 -7.6704 -7.6704 -7.4595 -7.4595 -7.4293 -7.4293 -3.8704 -3.8704 -2.0521 -2.0521 -1.9868 -1.9868 4.4198 4.4198 4.4950 4.4950 5.1274 5.1274 5.4824 5.4824 5.5984 5.5984 5.7349 5.7349 7.8154 7.8154 7.8183 7.8183 8.1422 8.1422 14.1333 14.1333 14.1548 14.1548 14.4480 14.4480 14.8496 14.8496 k = 0.5000 0.5000 0.3026 ( 2980 PWs) bands (ev): -16.9908 -16.9908 -7.6435 -7.6435 -7.4543 -7.4543 -7.4233 -7.4233 -3.8870 -3.8870 -2.0699 -2.0699 -2.0123 -2.0123 4.4205 4.4205 4.4972 4.4972 5.1678 5.1678 5.3743 5.3743 5.5953 5.5953 5.7325 5.7325 7.8493 7.8493 7.8545 7.8545 8.1449 8.1449 14.1614 14.1614 14.1792 14.1792 14.4280 14.4280 14.8673 14.8673 k = 0.5000 0.5000 0.3158 ( 2972 PWs) bands (ev): -16.9894 -16.9894 -7.6173 -7.6173 -7.4491 -7.4491 -7.4175 -7.4175 -3.9032 -3.9032 -2.0872 -2.0872 -2.0368 -2.0368 4.4211 4.4211 4.4991 4.4991 5.2053 5.2053 5.2707 5.2707 5.5942 5.5942 5.7300 5.7300 7.8828 7.8828 7.8899 7.8899 8.1475 8.1475 14.1873 14.1873 14.2011 14.2011 14.4084 14.4084 14.8837 14.8837 k = 0.5000 0.5000 0.3289 ( 2980 PWs) bands (ev): -16.9880 -16.9880 -7.5921 -7.5921 -7.4438 -7.4438 -7.4118 -7.4118 -3.9188 -3.9188 -2.1038 -2.1038 -2.0602 -2.0602 4.4217 4.4217 4.5007 4.5007 5.1721 5.1721 5.2392 5.2392 5.5951 5.5951 5.7274 5.7274 7.9156 7.9156 7.9242 7.9242 8.1501 8.1501 14.2106 14.2106 14.2200 14.2200 14.3895 14.3895 14.8987 14.8987 k = 0.5000 0.5000 0.3421 ( 2980 PWs) bands (ev): -16.9867 -16.9867 -7.5681 -7.5681 -7.4384 -7.4384 -7.4064 -7.4064 -3.9337 -3.9337 -2.1196 -2.1196 -2.0824 -2.0824 4.4222 4.4222 4.5018 4.5018 5.0793 5.0793 5.2691 5.2691 5.5985 5.5985 5.7247 5.7247 7.9473 7.9473 7.9572 7.9572 8.1525 8.1525 14.2309 14.2309 14.2356 14.2356 14.3716 14.3716 14.9123 14.9123 k = 0.5000 0.5000 0.3553 ( 2980 PWs) bands (ev): -16.9855 -16.9855 -7.5455 -7.5455 -7.4329 -7.4329 -7.4012 -7.4012 -3.9478 -3.9478 -2.1346 -2.1346 -2.1032 -2.1032 4.4227 4.4227 4.5024 4.5024 4.9927 4.9927 5.2945 5.2945 5.6045 5.6045 5.7221 5.7221 7.9779 7.9779 7.9887 7.9887 8.1548 8.1548 14.2475 14.2475 14.2476 14.2476 14.3549 14.3549 14.9242 14.9242 k = 0.5000 0.5000 0.3684 ( 2996 PWs) bands (ev): -16.9843 -16.9843 -7.5248 -7.5248 -7.4271 -7.4271 -7.3964 -7.3964 -3.9610 -3.9610 -2.1486 -2.1486 -2.1226 -2.1226 4.4232 4.4232 4.5021 4.5021 4.9131 4.9131 5.3154 5.3154 5.6129 5.6129 5.7195 5.7195 8.0068 8.0068 8.0184 8.0184 8.1570 8.1570 14.2559 14.2559 14.2599 14.2599 14.3400 14.3400 14.9344 14.9344 k = 0.5000 0.5000 0.3816 ( 2988 PWs) bands (ev): -16.9832 -16.9832 -7.5062 -7.5062 -7.4210 -7.4210 -7.3918 -7.3918 -3.9732 -3.9732 -2.1615 -2.1615 -2.1404 -2.1404 4.4237 4.4237 4.5007 4.5007 4.8409 4.8409 5.3320 5.3320 5.6235 5.6235 5.7171 5.7171 8.0340 8.0340 8.0460 8.0460 8.1591 8.1591 14.2605 14.2605 14.2676 14.2677 14.3273 14.3273 14.9427 14.9427 k = 0.5000 0.5000 0.3947 ( 2988 PWs) bands (ev): -16.9823 -16.9823 -7.4901 -7.4901 -7.4143 -7.4143 -7.3877 -7.3877 -3.9843 -3.9843 -2.1733 -2.1733 -2.1566 -2.1566 4.4241 4.4241 4.4977 4.4977 4.7771 4.7771 5.3446 5.3446 5.6357 5.6357 5.7147 5.7147 8.0590 8.0590 8.0715 8.0715 8.1611 8.1611 14.2619 14.2619 14.2701 14.2701 14.3177 14.3177 14.9490 14.9490 k = 0.5000 0.5000 0.4079 ( 2988 PWs) bands (ev): -16.9814 -16.9814 -7.4767 -7.4767 -7.4072 -7.4072 -7.3839 -7.3839 -3.9944 -3.9944 -2.1839 -2.1839 -2.1711 -2.1711 4.4245 4.4245 4.4927 4.4927 4.7225 4.7225 5.3539 5.3539 5.6486 5.6486 5.7126 5.7126 8.0817 8.0817 8.0945 8.0945 8.1629 8.1629 14.2604 14.2604 14.2676 14.2676 14.3112 14.3112 14.9534 14.9534 k = 0.5000 0.5000 0.4211 ( 2984 PWs) bands (ev): -16.9806 -16.9806 -7.4659 -7.4659 -7.3997 -7.3997 -7.3806 -7.3806 -4.0032 -4.0032 -2.1932 -2.1932 -2.1838 -2.1838 4.4249 4.4249 4.4849 4.4849 4.6780 4.6780 5.3606 5.3606 5.6615 5.6615 5.7106 5.7106 8.1017 8.1017 8.1149 8.1149 8.1646 8.1646 14.2569 14.2569 14.2618 14.2618 14.3067 14.3067 14.9561 14.9561 k = 0.5000 0.5000 0.4342 ( 2984 PWs) bands (ev): -16.9799 -16.9799 -7.4577 -7.4577 -7.3922 -7.3922 -7.3777 -7.3777 -4.0108 -4.0108 -2.2012 -2.2012 -2.1947 -2.1947 4.4251 4.4251 4.4741 4.4741 4.6442 4.6442 5.3653 5.3653 5.6736 5.6736 5.7089 5.7089 8.1189 8.1189 8.1324 8.1324 8.1662 8.1662 14.2522 14.2522 14.2549 14.2549 14.3030 14.3030 14.9574 14.9574 k = 0.5000 0.5000 0.4474 ( 3000 PWs) bands (ev): -16.9794 -16.9794 -7.4516 -7.4516 -7.3853 -7.3853 -7.3753 -7.3753 -4.0171 -4.0171 -2.2078 -2.2078 -2.2036 -2.2036 4.4254 4.4254 4.4610 4.4610 4.6204 4.6204 5.3684 5.3684 5.6842 5.6842 5.7075 5.7075 8.1330 8.1330 8.1470 8.1470 8.1678 8.1678 14.2470 14.2470 14.2483 14.2483 14.2994 14.2994 14.9579 14.9580 k = 0.5000 0.5000 0.4605 ( 3016 PWs) bands (ev): -16.9790 -16.9790 -7.4473 -7.4473 -7.3793 -7.3793 -7.3735 -7.3735 -4.0220 -4.0220 -2.2130 -2.2130 -2.2106 -2.2106 4.4256 4.4256 4.4475 4.4475 4.6051 4.6051 5.3705 5.3705 5.6930 5.6930 5.7064 5.7064 8.1436 8.1436 8.1585 8.1585 8.1695 8.1695 14.2421 14.2421 14.2426 14.2426 14.2961 14.2961 14.9581 14.9582 k = 0.5000 0.5000 0.4737 ( 3016 PWs) bands (ev): -16.9787 -16.9787 -7.4445 -7.4445 -7.3748 -7.3748 -7.3721 -7.3721 -4.0255 -4.0255 -2.2167 -2.2167 -2.2156 -2.2156 4.4257 4.4257 4.4361 4.4361 4.5958 4.5958 5.3718 5.3718 5.6995 5.6995 5.7056 5.7056 8.1507 8.1507 8.1668 8.1668 8.1713 8.1713 14.2382 14.2382 14.2383 14.2383 14.2934 14.2934 14.9582 14.9583 k = 0.5000 0.5000 0.4868 ( 3016 PWs) bands (ev): -16.9785 -16.9785 -7.4428 -7.4428 -7.3720 -7.3720 -7.3713 -7.3713 -4.0276 -4.0276 -2.2189 -2.2189 -2.2187 -2.2187 4.4258 4.4258 4.4285 4.4285 4.5910 4.5910 5.3725 5.3725 5.7035 5.7035 5.7051 5.7051 8.1546 8.1546 8.1718 8.1718 8.1729 8.1729 14.2356 14.2356 14.2356 14.2356 14.2917 14.2917 14.9580 14.9582 k = 0.5000 0.5000 0.5000 ( 3016 PWs) bands (ev): -16.9784 -16.9784 -7.4423 -7.4423 -7.3710 -7.3710 -7.3710 -7.3710 -4.0284 -4.0284 -2.2197 -2.2197 -2.2197 -2.2197 4.4258 4.4258 4.4258 4.4258 4.5895 4.5895 5.3727 5.3727 5.7049 5.7049 5.7049 5.7049 8.1558 8.1558 8.1735 8.1735 8.1735 8.1735 14.2347 14.2347 14.2347 14.2347 14.2911 14.2911 14.9579 14.9579 Writing output data file BaZrO3.save init_run : 0.27s CPU 0.38s WALL ( 1 calls) electrons : 132.98s CPU 135.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 132.98s CPU 135.53s 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 : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 293 calls) cegterg : 127.38s CPU 129.64s WALL ( 896 calls) Called by sum_band: Called by *egterg: h_psi : 46.89s CPU 47.93s WALL ( 16674 calls) s_psi : 2.51s CPU 2.41s WALL ( 16674 calls) g_psi : 0.20s CPU 0.19s WALL ( 15485 calls) cdiaghg : 69.95s CPU 71.26s WALL ( 15778 calls) cegterg:over : 4.06s CPU 4.24s WALL ( 15485 calls) cegterg:upda : 3.29s CPU 3.33s WALL ( 15485 calls) cegterg:last : 1.78s CPU 1.73s WALL ( 1794 calls) cdiaghg:chol : 3.45s CPU 3.63s WALL ( 15778 calls) cdiaghg:inve : 2.01s CPU 2.04s WALL ( 15778 calls) cdiaghg:para : 3.84s CPU 4.11s WALL ( 31556 calls) Called by h_psi: h_psi:vloc : 40.37s CPU 41.21s WALL ( 16674 calls) h_psi:vnl : 6.32s CPU 6.57s WALL ( 16674 calls) add_vuspsi : 3.08s CPU 3.13s WALL ( 16674 calls) General routines calbec : 3.19s CPU 3.41s WALL ( 16674 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 37.50s CPU 38.28s WALL ( 857024 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.12s WALL ( 586 calls) Parallel routines fft_scatter : 19.00s CPU 19.38s WALL ( 857047 calls) PWSCF : 2m23.10s CPU 2m33.09s WALL This run was terminated on: 14: 1:33 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=