Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:59: 7 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: ./SrZrO3.save/ 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 1318 629 104 Max 47 28 9 1320 647 107 Sum 1597 973 293 47497 22983 3791 bravais-lattice index = 14 lattice parameter (alat) = 7.8450 a.u. unit-cell volume = 482.8144 (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)= 7.845008 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) O 6.00 15.99940 O( 1.00) Sr 10.00 87.62000 Sr( 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= 294 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0131579 -0.0000000), wk = 0.0034014 k( 3) = ( 0.0000000 0.0263158 -0.0000000), wk = 0.0034014 k( 4) = ( 0.0000000 0.0394737 -0.0000000), wk = 0.0034014 k( 5) = ( 0.0000000 0.0526316 -0.0000000), wk = 0.0034014 k( 6) = ( 0.0000000 0.0657895 -0.0000000), wk = 0.0034014 k( 7) = ( 0.0000000 0.0789474 -0.0000000), wk = 0.0034014 k( 8) = ( 0.0000000 0.0921053 -0.0000000), wk = 0.0034014 k( 9) = ( 0.0000000 0.1052632 -0.0000000), wk = 0.0034014 k( 10) = ( 0.0000000 0.1184210 -0.0000000), wk = 0.0034014 k( 11) = ( 0.0000000 0.1315790 -0.0000000), wk = 0.0034014 k( 12) = ( 0.0000000 0.1447368 -0.0000000), wk = 0.0034014 k( 13) = ( 0.0000000 0.1578947 -0.0000000), wk = 0.0034014 k( 14) = ( 0.0000000 0.1710526 -0.0000000), wk = 0.0034014 k( 15) = ( 0.0000000 0.1842105 -0.0000000), wk = 0.0034014 k( 16) = ( 0.0000000 0.1973684 -0.0000000), wk = 0.0034014 k( 17) = ( 0.0000000 0.2105263 -0.0000000), wk = 0.0034014 k( 18) = ( 0.0000000 0.2236842 -0.0000000), wk = 0.0034014 k( 19) = ( 0.0000000 0.2368421 -0.0000000), wk = 0.0034014 k( 20) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0034014 k( 21) = ( 0.0000000 0.2631579 -0.0000000), wk = 0.0034014 k( 22) = ( 0.0000000 0.2763158 -0.0000000), wk = 0.0034014 k( 23) = ( 0.0000000 0.2894737 -0.0000000), wk = 0.0034014 k( 24) = ( 0.0000000 0.3026316 -0.0000000), wk = 0.0034014 k( 25) = ( 0.0000000 0.3157895 -0.0000000), wk = 0.0034014 k( 26) = ( 0.0000000 0.3289474 -0.0000000), wk = 0.0034014 k( 27) = ( 0.0000000 0.3421053 -0.0000000), wk = 0.0034014 k( 28) = ( 0.0000000 0.3552632 -0.0000000), wk = 0.0034014 k( 29) = ( 0.0000000 0.3684211 -0.0000000), wk = 0.0034014 k( 30) = ( 0.0000000 0.3815789 -0.0000000), wk = 0.0034014 k( 31) = ( 0.0000000 0.3947368 -0.0000000), wk = 0.0034014 k( 32) = ( 0.0000000 0.4078947 -0.0000000), wk = 0.0034014 k( 33) = ( 0.0000000 0.4210526 -0.0000000), wk = 0.0034014 k( 34) = ( 0.0000000 0.4342105 -0.0000000), wk = 0.0034014 k( 35) = ( 0.0000000 0.4473684 -0.0000000), wk = 0.0034014 k( 36) = ( 0.0000000 0.4605263 -0.0000000), wk = 0.0034014 k( 37) = ( 0.0000000 0.4736842 -0.0000000), wk = 0.0034014 k( 38) = ( 0.0000000 0.4868421 -0.0000000), wk = 0.0034014 k( 39) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0034014 k( 40) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0034014 k( 41) = ( 0.0131579 0.5000000 -0.0000000), wk = 0.0034014 k( 42) = ( 0.0263158 0.5000000 -0.0000000), wk = 0.0034014 k( 43) = ( 0.0394737 0.5000000 -0.0000000), wk = 0.0034014 k( 44) = ( 0.0526316 0.5000000 -0.0000000), wk = 0.0034014 k( 45) = ( 0.0657895 0.5000000 -0.0000000), wk = 0.0034014 k( 46) = ( 0.0789474 0.5000000 -0.0000000), wk = 0.0034014 k( 47) = ( 0.0921053 0.5000000 -0.0000000), wk = 0.0034014 k( 48) = ( 0.1052632 0.5000000 -0.0000000), wk = 0.0034014 k( 49) = ( 0.1184210 0.5000000 -0.0000000), wk = 0.0034014 k( 50) = ( 0.1315790 0.5000000 -0.0000000), wk = 0.0034014 k( 51) = ( 0.1447368 0.5000000 -0.0000000), wk = 0.0034014 k( 52) = ( 0.1578947 0.5000000 -0.0000000), wk = 0.0034014 k( 53) = ( 0.1710526 0.5000000 -0.0000000), wk = 0.0034014 k( 54) = ( 0.1842105 0.5000000 -0.0000000), wk = 0.0034014 k( 55) = ( 0.1973684 0.5000000 -0.0000000), wk = 0.0034014 k( 56) = ( 0.2105263 0.5000000 -0.0000000), wk = 0.0034014 k( 57) = ( 0.2236842 0.5000000 -0.0000000), wk = 0.0034014 k( 58) = ( 0.2368421 0.5000000 -0.0000000), wk = 0.0034014 k( 59) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0034014 k( 60) = ( 0.2631579 0.5000000 -0.0000000), wk = 0.0034014 k( 61) = ( 0.2763158 0.5000000 -0.0000000), wk = 0.0034014 k( 62) = ( 0.2894737 0.5000000 -0.0000000), wk = 0.0034014 k( 63) = ( 0.3026316 0.5000000 -0.0000000), wk = 0.0034014 k( 64) = ( 0.3157895 0.5000000 -0.0000000), wk = 0.0034014 k( 65) = ( 0.3289474 0.5000000 -0.0000000), wk = 0.0034014 k( 66) = ( 0.3421053 0.5000000 -0.0000000), wk = 0.0034014 k( 67) = ( 0.3552632 0.5000000 -0.0000000), wk = 0.0034014 k( 68) = ( 0.3684211 0.5000000 -0.0000000), wk = 0.0034014 k( 69) = ( 0.3815789 0.5000000 -0.0000000), wk = 0.0034014 k( 70) = ( 0.3947368 0.5000000 -0.0000000), wk = 0.0034014 k( 71) = ( 0.4078947 0.5000000 -0.0000000), wk = 0.0034014 k( 72) = ( 0.4210526 0.5000000 -0.0000000), wk = 0.0034014 k( 73) = ( 0.4342105 0.5000000 -0.0000000), wk = 0.0034014 k( 74) = ( 0.4473684 0.5000000 -0.0000000), wk = 0.0034014 k( 75) = ( 0.4605263 0.5000000 -0.0000000), wk = 0.0034014 k( 76) = ( 0.4736842 0.5000000 -0.0000000), wk = 0.0034014 k( 77) = ( 0.4868421 0.5000000 -0.0000000), wk = 0.0034014 k( 78) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0034014 k( 79) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0034014 k( 80) = ( 0.4907407 0.4907407 -0.0000000), wk = 0.0034014 k( 81) = ( 0.4814815 0.4814815 -0.0000000), wk = 0.0034014 k( 82) = ( 0.4722222 0.4722222 -0.0000000), wk = 0.0034014 k( 83) = ( 0.4629630 0.4629630 -0.0000000), wk = 0.0034014 k( 84) = ( 0.4537037 0.4537037 -0.0000000), wk = 0.0034014 k( 85) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0034014 k( 86) = ( 0.4351852 0.4351852 -0.0000000), wk = 0.0034014 k( 87) = ( 0.4259259 0.4259259 -0.0000000), wk = 0.0034014 k( 88) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0034014 k( 89) = ( 0.4074074 0.4074074 -0.0000000), wk = 0.0034014 k( 90) = ( 0.3981481 0.3981481 -0.0000000), wk = 0.0034014 k( 91) = ( 0.3888889 0.3888889 -0.0000000), wk = 0.0034014 k( 92) = ( 0.3796296 0.3796296 -0.0000000), wk = 0.0034014 k( 93) = ( 0.3703704 0.3703704 -0.0000000), wk = 0.0034014 k( 94) = ( 0.3611111 0.3611111 -0.0000000), wk = 0.0034014 k( 95) = ( 0.3518519 0.3518518 -0.0000000), wk = 0.0034014 k( 96) = ( 0.3425926 0.3425926 -0.0000000), wk = 0.0034014 k( 97) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0034014 k( 98) = ( 0.3240741 0.3240741 -0.0000000), wk = 0.0034014 k( 99) = ( 0.3148148 0.3148148 -0.0000000), wk = 0.0034014 k( 100) = ( 0.3055556 0.3055556 -0.0000000), wk = 0.0034014 k( 101) = ( 0.2962963 0.2962963 -0.0000000), wk = 0.0034014 k( 102) = ( 0.2870370 0.2870370 -0.0000000), wk = 0.0034014 k( 103) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0034014 k( 104) = ( 0.2685185 0.2685185 -0.0000000), wk = 0.0034014 k( 105) = ( 0.2592593 0.2592593 -0.0000000), wk = 0.0034014 k( 106) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0034014 k( 107) = ( 0.2407407 0.2407407 -0.0000000), wk = 0.0034014 k( 108) = ( 0.2314815 0.2314815 -0.0000000), wk = 0.0034014 k( 109) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0034014 k( 110) = ( 0.2129630 0.2129630 -0.0000000), wk = 0.0034014 k( 111) = ( 0.2037037 0.2037037 -0.0000000), wk = 0.0034014 k( 112) = ( 0.1944444 0.1944444 -0.0000000), wk = 0.0034014 k( 113) = ( 0.1851852 0.1851852 -0.0000000), wk = 0.0034014 k( 114) = ( 0.1759259 0.1759259 -0.0000000), wk = 0.0034014 k( 115) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0034014 k( 116) = ( 0.1574074 0.1574074 -0.0000000), wk = 0.0034014 k( 117) = ( 0.1481482 0.1481481 -0.0000000), wk = 0.0034014 k( 118) = ( 0.1388889 0.1388889 -0.0000000), wk = 0.0034014 k( 119) = ( 0.1296296 0.1296296 -0.0000000), wk = 0.0034014 k( 120) = ( 0.1203704 0.1203704 -0.0000000), wk = 0.0034014 k( 121) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0034014 k( 122) = ( 0.1018518 0.1018518 -0.0000000), wk = 0.0034014 k( 123) = ( 0.0925926 0.0925926 -0.0000000), wk = 0.0034014 k( 124) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0034014 k( 125) = ( 0.0740741 0.0740741 -0.0000000), wk = 0.0034014 k( 126) = ( 0.0648148 0.0648148 -0.0000000), wk = 0.0034014 k( 127) = ( 0.0555556 0.0555556 -0.0000000), wk = 0.0034014 k( 128) = ( 0.0462963 0.0462963 -0.0000000), wk = 0.0034014 k( 129) = ( 0.0370370 0.0370370 -0.0000000), wk = 0.0034014 k( 130) = ( 0.0277778 0.0277778 -0.0000000), wk = 0.0034014 k( 131) = ( 0.0185185 0.0185185 -0.0000000), wk = 0.0034014 k( 132) = ( 0.0092593 0.0092593 -0.0000000), wk = 0.0034014 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 135) = ( 0.0075758 0.0075758 0.0075758), wk = 0.0034014 k( 136) = ( 0.0151515 0.0151515 0.0151515), wk = 0.0034014 k( 137) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0034014 k( 138) = ( 0.0303030 0.0303030 0.0303030), wk = 0.0034014 k( 139) = ( 0.0378788 0.0378788 0.0378788), wk = 0.0034014 k( 140) = ( 0.0454546 0.0454545 0.0454545), wk = 0.0034014 k( 141) = ( 0.0530303 0.0530303 0.0530303), wk = 0.0034014 k( 142) = ( 0.0606061 0.0606061 0.0606061), wk = 0.0034014 k( 143) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0034014 k( 144) = ( 0.0757576 0.0757576 0.0757576), wk = 0.0034014 k( 145) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0034014 k( 146) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0034014 k( 147) = ( 0.0984848 0.0984848 0.0984848), wk = 0.0034014 k( 148) = ( 0.1060606 0.1060606 0.1060606), wk = 0.0034014 k( 149) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0034014 k( 150) = ( 0.1212121 0.1212121 0.1212121), wk = 0.0034014 k( 151) = ( 0.1287879 0.1287879 0.1287879), wk = 0.0034014 k( 152) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0034014 k( 153) = ( 0.1439394 0.1439394 0.1439394), wk = 0.0034014 k( 154) = ( 0.1515151 0.1515151 0.1515151), wk = 0.0034014 k( 155) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0034014 k( 156) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0034014 k( 157) = ( 0.1742424 0.1742424 0.1742424), wk = 0.0034014 k( 158) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0034014 k( 159) = ( 0.1893939 0.1893939 0.1893939), wk = 0.0034014 k( 160) = ( 0.1969697 0.1969697 0.1969697), wk = 0.0034014 k( 161) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0034014 k( 162) = ( 0.2121212 0.2121212 0.2121212), wk = 0.0034014 k( 163) = ( 0.2196970 0.2196970 0.2196970), wk = 0.0034014 k( 164) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0034014 k( 165) = ( 0.2348485 0.2348485 0.2348485), wk = 0.0034014 k( 166) = ( 0.2424242 0.2424242 0.2424242), wk = 0.0034014 k( 167) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034014 k( 168) = ( 0.2575758 0.2575758 0.2575758), wk = 0.0034014 k( 169) = ( 0.2651515 0.2651515 0.2651515), wk = 0.0034014 k( 170) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0034014 k( 171) = ( 0.2803030 0.2803030 0.2803030), wk = 0.0034014 k( 172) = ( 0.2878788 0.2878788 0.2878788), wk = 0.0034014 k( 173) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0034014 k( 174) = ( 0.3030303 0.3030303 0.3030303), wk = 0.0034014 k( 175) = ( 0.3106061 0.3106061 0.3106061), wk = 0.0034014 k( 176) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0034014 k( 177) = ( 0.3257576 0.3257576 0.3257576), wk = 0.0034014 k( 178) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0034014 k( 179) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0034014 k( 180) = ( 0.3484849 0.3484848 0.3484848), wk = 0.0034014 k( 181) = ( 0.3560606 0.3560606 0.3560606), wk = 0.0034014 k( 182) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0034014 k( 183) = ( 0.3712121 0.3712121 0.3712121), wk = 0.0034014 k( 184) = ( 0.3787879 0.3787879 0.3787879), wk = 0.0034014 k( 185) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0034014 k( 186) = ( 0.3939394 0.3939394 0.3939394), wk = 0.0034014 k( 187) = ( 0.4015151 0.4015151 0.4015151), wk = 0.0034014 k( 188) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0034014 k( 189) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0034014 k( 190) = ( 0.4242424 0.4242424 0.4242424), wk = 0.0034014 k( 191) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0034014 k( 192) = ( 0.4393939 0.4393939 0.4393939), wk = 0.0034014 k( 193) = ( 0.4469697 0.4469697 0.4469697), wk = 0.0034014 k( 194) = ( 0.4545455 0.4545454 0.4545454), wk = 0.0034014 k( 195) = ( 0.4621212 0.4621212 0.4621212), wk = 0.0034014 k( 196) = ( 0.4696970 0.4696970 0.4696970), wk = 0.0034014 k( 197) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0034014 k( 198) = ( 0.4848485 0.4848485 0.4848485), wk = 0.0034014 k( 199) = ( 0.4924242 0.4924242 0.4924242), wk = 0.0034014 k( 200) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 201) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 202) = ( 0.4907407 0.5000000 0.4907407), wk = 0.0034014 k( 203) = ( 0.4814815 0.5000000 0.4814815), wk = 0.0034014 k( 204) = ( 0.4722222 0.5000000 0.4722222), wk = 0.0034014 k( 205) = ( 0.4629630 0.5000000 0.4629630), wk = 0.0034014 k( 206) = ( 0.4537037 0.5000000 0.4537037), wk = 0.0034014 k( 207) = ( 0.4444444 0.5000000 0.4444444), wk = 0.0034014 k( 208) = ( 0.4351852 0.5000000 0.4351852), wk = 0.0034014 k( 209) = ( 0.4259259 0.5000000 0.4259259), wk = 0.0034014 k( 210) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0034014 k( 211) = ( 0.4074074 0.5000000 0.4074074), wk = 0.0034014 k( 212) = ( 0.3981481 0.5000000 0.3981481), wk = 0.0034014 k( 213) = ( 0.3888889 0.5000000 0.3888889), wk = 0.0034014 k( 214) = ( 0.3796296 0.5000000 0.3796296), wk = 0.0034014 k( 215) = ( 0.3703704 0.5000000 0.3703704), wk = 0.0034014 k( 216) = ( 0.3611111 0.5000000 0.3611111), wk = 0.0034014 k( 217) = ( 0.3518519 0.5000000 0.3518518), wk = 0.0034014 k( 218) = ( 0.3425926 0.5000000 0.3425926), wk = 0.0034014 k( 219) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0034014 k( 220) = ( 0.3240741 0.5000000 0.3240741), wk = 0.0034014 k( 221) = ( 0.3148148 0.5000000 0.3148148), wk = 0.0034014 k( 222) = ( 0.3055556 0.5000000 0.3055556), wk = 0.0034014 k( 223) = ( 0.2962963 0.5000000 0.2962963), wk = 0.0034014 k( 224) = ( 0.2870370 0.5000000 0.2870370), wk = 0.0034014 k( 225) = ( 0.2777778 0.5000000 0.2777778), wk = 0.0034014 k( 226) = ( 0.2685185 0.5000000 0.2685185), wk = 0.0034014 k( 227) = ( 0.2592593 0.5000000 0.2592593), wk = 0.0034014 k( 228) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0034014 k( 229) = ( 0.2407407 0.5000000 0.2407407), wk = 0.0034014 k( 230) = ( 0.2314815 0.5000000 0.2314815), wk = 0.0034014 k( 231) = ( 0.2222222 0.5000000 0.2222222), wk = 0.0034014 k( 232) = ( 0.2129630 0.5000000 0.2129630), wk = 0.0034014 k( 233) = ( 0.2037037 0.5000000 0.2037037), wk = 0.0034014 k( 234) = ( 0.1944444 0.5000000 0.1944444), wk = 0.0034014 k( 235) = ( 0.1851852 0.5000000 0.1851852), wk = 0.0034014 k( 236) = ( 0.1759259 0.5000000 0.1759259), wk = 0.0034014 k( 237) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0034014 k( 238) = ( 0.1574074 0.5000000 0.1574074), wk = 0.0034014 k( 239) = ( 0.1481482 0.5000000 0.1481481), wk = 0.0034014 k( 240) = ( 0.1388889 0.5000000 0.1388889), wk = 0.0034014 k( 241) = ( 0.1296296 0.5000000 0.1296296), wk = 0.0034014 k( 242) = ( 0.1203704 0.5000000 0.1203704), wk = 0.0034014 k( 243) = ( 0.1111111 0.5000000 0.1111111), wk = 0.0034014 k( 244) = ( 0.1018518 0.5000000 0.1018518), wk = 0.0034014 k( 245) = ( 0.0925926 0.5000000 0.0925926), wk = 0.0034014 k( 246) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0034014 k( 247) = ( 0.0740741 0.5000000 0.0740741), wk = 0.0034014 k( 248) = ( 0.0648148 0.5000000 0.0648148), wk = 0.0034014 k( 249) = ( 0.0555556 0.5000000 0.0555556), wk = 0.0034014 k( 250) = ( 0.0462963 0.5000000 0.0462963), wk = 0.0034014 k( 251) = ( 0.0370370 0.5000000 0.0370370), wk = 0.0034014 k( 252) = ( 0.0277778 0.5000000 0.0277778), wk = 0.0034014 k( 253) = ( 0.0185185 0.5000000 0.0185185), wk = 0.0034014 k( 254) = ( 0.0092593 0.5000000 0.0092593), wk = 0.0034014 k( 255) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0034014 k( 256) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0034014 k( 257) = ( 0.5000000 0.5000000 0.0131579), wk = 0.0034014 k( 258) = ( 0.5000000 0.5000000 0.0263158), wk = 0.0034014 k( 259) = ( 0.5000000 0.5000000 0.0394737), wk = 0.0034014 k( 260) = ( 0.5000000 0.5000000 0.0526316), wk = 0.0034014 k( 261) = ( 0.5000000 0.5000000 0.0657895), wk = 0.0034014 k( 262) = ( 0.5000000 0.5000000 0.0789474), wk = 0.0034014 k( 263) = ( 0.5000000 0.5000000 0.0921053), wk = 0.0034014 k( 264) = ( 0.5000000 0.5000000 0.1052632), wk = 0.0034014 k( 265) = ( 0.5000000 0.5000000 0.1184210), wk = 0.0034014 k( 266) = ( 0.5000000 0.5000000 0.1315789), wk = 0.0034014 k( 267) = ( 0.5000000 0.5000000 0.1447368), wk = 0.0034014 k( 268) = ( 0.5000000 0.5000000 0.1578947), wk = 0.0034014 k( 269) = ( 0.5000000 0.5000000 0.1710526), wk = 0.0034014 k( 270) = ( 0.5000000 0.5000000 0.1842105), wk = 0.0034014 k( 271) = ( 0.5000000 0.5000000 0.1973684), wk = 0.0034014 k( 272) = ( 0.5000000 0.5000000 0.2105263), wk = 0.0034014 k( 273) = ( 0.5000000 0.5000000 0.2236842), wk = 0.0034014 k( 274) = ( 0.5000000 0.5000000 0.2368421), wk = 0.0034014 k( 275) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0034014 k( 276) = ( 0.5000000 0.5000000 0.2631579), wk = 0.0034014 k( 277) = ( 0.5000000 0.5000000 0.2763158), wk = 0.0034014 k( 278) = ( 0.5000000 0.5000000 0.2894737), wk = 0.0034014 k( 279) = ( 0.5000000 0.5000000 0.3026316), wk = 0.0034014 k( 280) = ( 0.5000000 0.5000000 0.3157895), wk = 0.0034014 k( 281) = ( 0.5000000 0.5000000 0.3289474), wk = 0.0034014 k( 282) = ( 0.5000000 0.5000000 0.3421053), wk = 0.0034014 k( 283) = ( 0.5000000 0.5000000 0.3552632), wk = 0.0034014 k( 284) = ( 0.5000000 0.5000000 0.3684210), wk = 0.0034014 k( 285) = ( 0.5000000 0.5000000 0.3815789), wk = 0.0034014 k( 286) = ( 0.5000000 0.5000000 0.3947368), wk = 0.0034014 k( 287) = ( 0.5000000 0.5000000 0.4078947), wk = 0.0034014 k( 288) = ( 0.5000000 0.5000000 0.4210526), wk = 0.0034014 k( 289) = ( 0.5000000 0.5000000 0.4342105), wk = 0.0034014 k( 290) = ( 0.5000000 0.5000000 0.4473684), wk = 0.0034014 k( 291) = ( 0.5000000 0.5000000 0.4605263), wk = 0.0034014 k( 292) = ( 0.5000000 0.5000000 0.4736842), wk = 0.0034014 k( 293) = ( 0.5000000 0.5000000 0.4868421), wk = 0.0034014 k( 294) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0131579 0.0000000), wk = 0.0034014 k( 3) = ( 0.0000000 0.0263158 0.0000000), wk = 0.0034014 k( 4) = ( 0.0000000 0.0394737 0.0000000), wk = 0.0034014 k( 5) = ( 0.0000000 0.0526316 0.0000000), wk = 0.0034014 k( 6) = ( 0.0000000 0.0657895 0.0000000), wk = 0.0034014 k( 7) = ( 0.0000000 0.0789474 0.0000000), wk = 0.0034014 k( 8) = ( 0.0000000 0.0921053 0.0000000), wk = 0.0034014 k( 9) = ( 0.0000000 0.1052632 0.0000000), wk = 0.0034014 k( 10) = ( 0.0000000 0.1184210 0.0000000), wk = 0.0034014 k( 11) = ( 0.0000000 0.1315790 0.0000000), wk = 0.0034014 k( 12) = ( 0.0000000 0.1447368 0.0000000), wk = 0.0034014 k( 13) = ( 0.0000000 0.1578947 0.0000000), wk = 0.0034014 k( 14) = ( 0.0000000 0.1710526 0.0000000), wk = 0.0034014 k( 15) = ( 0.0000000 0.1842105 0.0000000), wk = 0.0034014 k( 16) = ( 0.0000000 0.1973684 0.0000000), wk = 0.0034014 k( 17) = ( 0.0000000 0.2105263 0.0000000), wk = 0.0034014 k( 18) = ( 0.0000000 0.2236842 0.0000000), wk = 0.0034014 k( 19) = ( 0.0000000 0.2368421 0.0000000), wk = 0.0034014 k( 20) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0034014 k( 21) = ( 0.0000000 0.2631579 0.0000000), wk = 0.0034014 k( 22) = ( 0.0000000 0.2763158 0.0000000), wk = 0.0034014 k( 23) = ( 0.0000000 0.2894737 0.0000000), wk = 0.0034014 k( 24) = ( 0.0000000 0.3026316 0.0000000), wk = 0.0034014 k( 25) = ( 0.0000000 0.3157895 0.0000000), wk = 0.0034014 k( 26) = ( 0.0000000 0.3289474 0.0000000), wk = 0.0034014 k( 27) = ( 0.0000000 0.3421053 0.0000000), wk = 0.0034014 k( 28) = ( 0.0000000 0.3552632 0.0000000), wk = 0.0034014 k( 29) = ( 0.0000000 0.3684211 0.0000000), wk = 0.0034014 k( 30) = ( 0.0000000 0.3815789 0.0000000), wk = 0.0034014 k( 31) = ( 0.0000000 0.3947368 0.0000000), wk = 0.0034014 k( 32) = ( 0.0000000 0.4078947 0.0000000), wk = 0.0034014 k( 33) = ( 0.0000000 0.4210526 0.0000000), wk = 0.0034014 k( 34) = ( 0.0000000 0.4342105 0.0000000), wk = 0.0034014 k( 35) = ( 0.0000000 0.4473684 0.0000000), wk = 0.0034014 k( 36) = ( 0.0000000 0.4605263 0.0000000), wk = 0.0034014 k( 37) = ( 0.0000000 0.4736842 0.0000000), wk = 0.0034014 k( 38) = ( 0.0000000 0.4868421 0.0000000), wk = 0.0034014 k( 39) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0034014 k( 40) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0034014 k( 41) = ( 0.0131579 0.5000000 0.0000000), wk = 0.0034014 k( 42) = ( 0.0263158 0.5000000 0.0000000), wk = 0.0034014 k( 43) = ( 0.0394737 0.5000000 0.0000000), wk = 0.0034014 k( 44) = ( 0.0526316 0.5000000 0.0000000), wk = 0.0034014 k( 45) = ( 0.0657895 0.5000000 0.0000000), wk = 0.0034014 k( 46) = ( 0.0789474 0.5000000 0.0000000), wk = 0.0034014 k( 47) = ( 0.0921053 0.5000000 0.0000000), wk = 0.0034014 k( 48) = ( 0.1052632 0.5000000 0.0000000), wk = 0.0034014 k( 49) = ( 0.1184210 0.5000000 0.0000000), wk = 0.0034014 k( 50) = ( 0.1315790 0.5000000 0.0000000), wk = 0.0034014 k( 51) = ( 0.1447368 0.5000000 0.0000000), wk = 0.0034014 k( 52) = ( 0.1578947 0.5000000 0.0000000), wk = 0.0034014 k( 53) = ( 0.1710526 0.5000000 0.0000000), wk = 0.0034014 k( 54) = ( 0.1842105 0.5000000 0.0000000), wk = 0.0034014 k( 55) = ( 0.1973684 0.5000000 0.0000000), wk = 0.0034014 k( 56) = ( 0.2105263 0.5000000 0.0000000), wk = 0.0034014 k( 57) = ( 0.2236842 0.5000000 0.0000000), wk = 0.0034014 k( 58) = ( 0.2368421 0.5000000 0.0000000), wk = 0.0034014 k( 59) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0034014 k( 60) = ( 0.2631579 0.5000000 0.0000000), wk = 0.0034014 k( 61) = ( 0.2763158 0.5000000 0.0000000), wk = 0.0034014 k( 62) = ( 0.2894737 0.5000000 0.0000000), wk = 0.0034014 k( 63) = ( 0.3026316 0.5000000 0.0000000), wk = 0.0034014 k( 64) = ( 0.3157895 0.5000000 0.0000000), wk = 0.0034014 k( 65) = ( 0.3289474 0.5000000 0.0000000), wk = 0.0034014 k( 66) = ( 0.3421053 0.5000000 0.0000000), wk = 0.0034014 k( 67) = ( 0.3552632 0.5000000 0.0000000), wk = 0.0034014 k( 68) = ( 0.3684211 0.5000000 0.0000000), wk = 0.0034014 k( 69) = ( 0.3815789 0.5000000 0.0000000), wk = 0.0034014 k( 70) = ( 0.3947368 0.5000000 0.0000000), wk = 0.0034014 k( 71) = ( 0.4078947 0.5000000 0.0000000), wk = 0.0034014 k( 72) = ( 0.4210526 0.5000000 0.0000000), wk = 0.0034014 k( 73) = ( 0.4342105 0.5000000 -0.0000000), wk = 0.0034014 k( 74) = ( 0.4473684 0.5000000 0.0000000), wk = 0.0034014 k( 75) = ( 0.4605263 0.5000000 0.0000000), wk = 0.0034014 k( 76) = ( 0.4736842 0.5000000 0.0000000), wk = 0.0034014 k( 77) = ( 0.4868421 0.5000000 0.0000000), wk = 0.0034014 k( 78) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034014 k( 79) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034014 k( 80) = ( 0.4907407 0.4907407 0.0000000), wk = 0.0034014 k( 81) = ( 0.4814815 0.4814815 0.0000000), wk = 0.0034014 k( 82) = ( 0.4722222 0.4722222 0.0000000), wk = 0.0034014 k( 83) = ( 0.4629630 0.4629630 0.0000000), wk = 0.0034014 k( 84) = ( 0.4537037 0.4537037 0.0000000), wk = 0.0034014 k( 85) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0034014 k( 86) = ( 0.4351852 0.4351852 0.0000000), wk = 0.0034014 k( 87) = ( 0.4259259 0.4259259 0.0000000), wk = 0.0034014 k( 88) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0034014 k( 89) = ( 0.4074074 0.4074074 0.0000000), wk = 0.0034014 k( 90) = ( 0.3981481 0.3981481 0.0000000), wk = 0.0034014 k( 91) = ( 0.3888889 0.3888889 0.0000000), wk = 0.0034014 k( 92) = ( 0.3796296 0.3796296 0.0000000), wk = 0.0034014 k( 93) = ( 0.3703704 0.3703704 0.0000000), wk = 0.0034014 k( 94) = ( 0.3611111 0.3611111 0.0000000), wk = 0.0034014 k( 95) = ( 0.3518519 0.3518519 0.0000000), wk = 0.0034014 k( 96) = ( 0.3425926 0.3425926 0.0000000), wk = 0.0034014 k( 97) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0034014 k( 98) = ( 0.3240741 0.3240741 0.0000000), wk = 0.0034014 k( 99) = ( 0.3148148 0.3148148 0.0000000), wk = 0.0034014 k( 100) = ( 0.3055556 0.3055556 0.0000000), wk = 0.0034014 k( 101) = ( 0.2962963 0.2962963 0.0000000), wk = 0.0034014 k( 102) = ( 0.2870370 0.2870370 0.0000000), wk = 0.0034014 k( 103) = ( 0.2777778 0.2777778 0.0000000), wk = 0.0034014 k( 104) = ( 0.2685185 0.2685185 0.0000000), wk = 0.0034014 k( 105) = ( 0.2592593 0.2592593 0.0000000), wk = 0.0034014 k( 106) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0034014 k( 107) = ( 0.2407407 0.2407407 0.0000000), wk = 0.0034014 k( 108) = ( 0.2314815 0.2314815 0.0000000), wk = 0.0034014 k( 109) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0034014 k( 110) = ( 0.2129630 0.2129630 0.0000000), wk = 0.0034014 k( 111) = ( 0.2037037 0.2037037 0.0000000), wk = 0.0034014 k( 112) = ( 0.1944444 0.1944444 0.0000000), wk = 0.0034014 k( 113) = ( 0.1851852 0.1851852 0.0000000), wk = 0.0034014 k( 114) = ( 0.1759259 0.1759259 0.0000000), wk = 0.0034014 k( 115) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0034014 k( 116) = ( 0.1574074 0.1574074 0.0000000), wk = 0.0034014 k( 117) = ( 0.1481482 0.1481482 0.0000000), wk = 0.0034014 k( 118) = ( 0.1388889 0.1388889 0.0000000), wk = 0.0034014 k( 119) = ( 0.1296296 0.1296296 0.0000000), wk = 0.0034014 k( 120) = ( 0.1203704 0.1203704 0.0000000), wk = 0.0034014 k( 121) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0034014 k( 122) = ( 0.1018518 0.1018518 0.0000000), wk = 0.0034014 k( 123) = ( 0.0925926 0.0925926 0.0000000), wk = 0.0034014 k( 124) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0034014 k( 125) = ( 0.0740741 0.0740741 0.0000000), wk = 0.0034014 k( 126) = ( 0.0648148 0.0648148 0.0000000), wk = 0.0034014 k( 127) = ( 0.0555556 0.0555556 0.0000000), wk = 0.0034014 k( 128) = ( 0.0462963 0.0462963 0.0000000), wk = 0.0034014 k( 129) = ( 0.0370370 0.0370370 0.0000000), wk = 0.0034014 k( 130) = ( 0.0277778 0.0277778 0.0000000), wk = 0.0034014 k( 131) = ( 0.0185185 0.0185185 0.0000000), wk = 0.0034014 k( 132) = ( 0.0092593 0.0092593 0.0000000), wk = 0.0034014 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 135) = ( 0.0075758 0.0075758 0.0075758), wk = 0.0034014 k( 136) = ( 0.0151515 0.0151515 0.0151515), wk = 0.0034014 k( 137) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0034014 k( 138) = ( 0.0303030 0.0303030 0.0303030), wk = 0.0034014 k( 139) = ( 0.0378788 0.0378788 0.0378788), wk = 0.0034014 k( 140) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0034014 k( 141) = ( 0.0530303 0.0530303 0.0530303), wk = 0.0034014 k( 142) = ( 0.0606061 0.0606061 0.0606061), wk = 0.0034014 k( 143) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0034014 k( 144) = ( 0.0757576 0.0757576 0.0757576), wk = 0.0034014 k( 145) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0034014 k( 146) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0034014 k( 147) = ( 0.0984848 0.0984848 0.0984848), wk = 0.0034014 k( 148) = ( 0.1060606 0.1060606 0.1060606), wk = 0.0034014 k( 149) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0034014 k( 150) = ( 0.1212121 0.1212121 0.1212121), wk = 0.0034014 k( 151) = ( 0.1287879 0.1287879 0.1287879), wk = 0.0034014 k( 152) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0034014 k( 153) = ( 0.1439394 0.1439394 0.1439394), wk = 0.0034014 k( 154) = ( 0.1515151 0.1515151 0.1515151), wk = 0.0034014 k( 155) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0034014 k( 156) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0034014 k( 157) = ( 0.1742424 0.1742424 0.1742424), wk = 0.0034014 k( 158) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0034014 k( 159) = ( 0.1893939 0.1893939 0.1893939), wk = 0.0034014 k( 160) = ( 0.1969697 0.1969697 0.1969697), wk = 0.0034014 k( 161) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0034014 k( 162) = ( 0.2121212 0.2121212 0.2121212), wk = 0.0034014 k( 163) = ( 0.2196970 0.2196970 0.2196970), wk = 0.0034014 k( 164) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0034014 k( 165) = ( 0.2348485 0.2348485 0.2348485), wk = 0.0034014 k( 166) = ( 0.2424242 0.2424242 0.2424242), wk = 0.0034014 k( 167) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034014 k( 168) = ( 0.2575758 0.2575758 0.2575758), wk = 0.0034014 k( 169) = ( 0.2651515 0.2651515 0.2651515), wk = 0.0034014 k( 170) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0034014 k( 171) = ( 0.2803030 0.2803030 0.2803030), wk = 0.0034014 k( 172) = ( 0.2878788 0.2878788 0.2878788), wk = 0.0034014 k( 173) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0034014 k( 174) = ( 0.3030303 0.3030303 0.3030303), wk = 0.0034014 k( 175) = ( 0.3106061 0.3106061 0.3106061), wk = 0.0034014 k( 176) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0034014 k( 177) = ( 0.3257576 0.3257576 0.3257576), wk = 0.0034014 k( 178) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0034014 k( 179) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0034014 k( 180) = ( 0.3484849 0.3484849 0.3484849), wk = 0.0034014 k( 181) = ( 0.3560606 0.3560606 0.3560606), wk = 0.0034014 k( 182) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0034014 k( 183) = ( 0.3712121 0.3712121 0.3712121), wk = 0.0034014 k( 184) = ( 0.3787879 0.3787879 0.3787879), wk = 0.0034014 k( 185) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0034014 k( 186) = ( 0.3939394 0.3939394 0.3939394), wk = 0.0034014 k( 187) = ( 0.4015151 0.4015151 0.4015151), wk = 0.0034014 k( 188) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0034014 k( 189) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0034014 k( 190) = ( 0.4242424 0.4242424 0.4242424), wk = 0.0034014 k( 191) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0034014 k( 192) = ( 0.4393939 0.4393939 0.4393939), wk = 0.0034014 k( 193) = ( 0.4469697 0.4469697 0.4469697), wk = 0.0034014 k( 194) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0034014 k( 195) = ( 0.4621212 0.4621212 0.4621212), wk = 0.0034014 k( 196) = ( 0.4696970 0.4696970 0.4696970), wk = 0.0034014 k( 197) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0034014 k( 198) = ( 0.4848485 0.4848485 0.4848485), wk = 0.0034014 k( 199) = ( 0.4924242 0.4924242 0.4924242), wk = 0.0034014 k( 200) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 201) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 202) = ( 0.4907407 0.5000000 0.4907407), wk = 0.0034014 k( 203) = ( 0.4814815 0.5000000 0.4814815), wk = 0.0034014 k( 204) = ( 0.4722222 0.5000000 0.4722222), wk = 0.0034014 k( 205) = ( 0.4629630 0.5000000 0.4629630), wk = 0.0034014 k( 206) = ( 0.4537037 0.5000000 0.4537037), wk = 0.0034014 k( 207) = ( 0.4444444 0.5000000 0.4444444), wk = 0.0034014 k( 208) = ( 0.4351852 0.5000000 0.4351852), wk = 0.0034014 k( 209) = ( 0.4259259 0.5000000 0.4259259), wk = 0.0034014 k( 210) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0034014 k( 211) = ( 0.4074074 0.5000000 0.4074074), wk = 0.0034014 k( 212) = ( 0.3981481 0.5000000 0.3981481), wk = 0.0034014 k( 213) = ( 0.3888889 0.5000000 0.3888889), wk = 0.0034014 k( 214) = ( 0.3796296 0.5000000 0.3796296), wk = 0.0034014 k( 215) = ( 0.3703704 0.5000000 0.3703704), wk = 0.0034014 k( 216) = ( 0.3611111 0.5000000 0.3611111), wk = 0.0034014 k( 217) = ( 0.3518519 0.5000000 0.3518519), wk = 0.0034014 k( 218) = ( 0.3425926 0.5000000 0.3425926), wk = 0.0034014 k( 219) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0034014 k( 220) = ( 0.3240741 0.5000000 0.3240741), wk = 0.0034014 k( 221) = ( 0.3148148 0.5000000 0.3148148), wk = 0.0034014 k( 222) = ( 0.3055556 0.5000000 0.3055556), wk = 0.0034014 k( 223) = ( 0.2962963 0.5000000 0.2962963), wk = 0.0034014 k( 224) = ( 0.2870370 0.5000000 0.2870370), wk = 0.0034014 k( 225) = ( 0.2777778 0.5000000 0.2777778), wk = 0.0034014 k( 226) = ( 0.2685185 0.5000000 0.2685185), wk = 0.0034014 k( 227) = ( 0.2592593 0.5000000 0.2592593), wk = 0.0034014 k( 228) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0034014 k( 229) = ( 0.2407407 0.5000000 0.2407407), wk = 0.0034014 k( 230) = ( 0.2314815 0.5000000 0.2314815), wk = 0.0034014 k( 231) = ( 0.2222222 0.5000000 0.2222222), wk = 0.0034014 k( 232) = ( 0.2129630 0.5000000 0.2129630), wk = 0.0034014 k( 233) = ( 0.2037037 0.5000000 0.2037037), wk = 0.0034014 k( 234) = ( 0.1944444 0.5000000 0.1944444), wk = 0.0034014 k( 235) = ( 0.1851852 0.5000000 0.1851852), wk = 0.0034014 k( 236) = ( 0.1759259 0.5000000 0.1759259), wk = 0.0034014 k( 237) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0034014 k( 238) = ( 0.1574074 0.5000000 0.1574074), wk = 0.0034014 k( 239) = ( 0.1481482 0.5000000 0.1481482), wk = 0.0034014 k( 240) = ( 0.1388889 0.5000000 0.1388889), wk = 0.0034014 k( 241) = ( 0.1296296 0.5000000 0.1296296), wk = 0.0034014 k( 242) = ( 0.1203704 0.5000000 0.1203704), wk = 0.0034014 k( 243) = ( 0.1111111 0.5000000 0.1111111), wk = 0.0034014 k( 244) = ( 0.1018518 0.5000000 0.1018518), wk = 0.0034014 k( 245) = ( 0.0925926 0.5000000 0.0925926), wk = 0.0034014 k( 246) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0034014 k( 247) = ( 0.0740741 0.5000000 0.0740741), wk = 0.0034014 k( 248) = ( 0.0648148 0.5000000 0.0648148), wk = 0.0034014 k( 249) = ( 0.0555556 0.5000000 0.0555556), wk = 0.0034014 k( 250) = ( 0.0462963 0.5000000 0.0462963), wk = 0.0034014 k( 251) = ( 0.0370370 0.5000000 0.0370370), wk = 0.0034014 k( 252) = ( 0.0277778 0.5000000 0.0277778), wk = 0.0034014 k( 253) = ( 0.0185185 0.5000000 0.0185185), wk = 0.0034014 k( 254) = ( 0.0092593 0.5000000 0.0092593), wk = 0.0034014 k( 255) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0034014 k( 256) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034014 k( 257) = ( 0.5000000 0.5000000 0.0131579), wk = 0.0034014 k( 258) = ( 0.5000000 0.5000000 0.0263158), wk = 0.0034014 k( 259) = ( 0.5000000 0.5000000 0.0394737), wk = 0.0034014 k( 260) = ( 0.5000000 0.5000000 0.0526316), wk = 0.0034014 k( 261) = ( 0.5000000 0.5000000 0.0657895), wk = 0.0034014 k( 262) = ( 0.5000000 0.5000000 0.0789474), wk = 0.0034014 k( 263) = ( 0.5000000 0.5000000 0.0921053), wk = 0.0034014 k( 264) = ( 0.5000000 0.5000000 0.1052632), wk = 0.0034014 k( 265) = ( 0.5000000 0.5000000 0.1184210), wk = 0.0034014 k( 266) = ( 0.5000000 0.5000000 0.1315790), wk = 0.0034014 k( 267) = ( 0.5000000 0.5000000 0.1447368), wk = 0.0034014 k( 268) = ( 0.5000000 0.5000000 0.1578947), wk = 0.0034014 k( 269) = ( 0.5000000 0.5000000 0.1710526), wk = 0.0034014 k( 270) = ( 0.5000000 0.5000000 0.1842105), wk = 0.0034014 k( 271) = ( 0.5000000 0.5000000 0.1973684), wk = 0.0034014 k( 272) = ( 0.5000000 0.5000000 0.2105263), wk = 0.0034014 k( 273) = ( 0.5000000 0.5000000 0.2236842), wk = 0.0034014 k( 274) = ( 0.5000000 0.5000000 0.2368421), wk = 0.0034014 k( 275) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0034014 k( 276) = ( 0.5000000 0.5000000 0.2631579), wk = 0.0034014 k( 277) = ( 0.5000000 0.5000000 0.2763158), wk = 0.0034014 k( 278) = ( 0.5000000 0.5000000 0.2894737), wk = 0.0034014 k( 279) = ( 0.5000000 0.5000000 0.3026316), wk = 0.0034014 k( 280) = ( 0.5000000 0.5000000 0.3157895), wk = 0.0034014 k( 281) = ( 0.5000000 0.5000000 0.3289474), wk = 0.0034014 k( 282) = ( 0.5000000 0.5000000 0.3421053), wk = 0.0034014 k( 283) = ( 0.5000000 0.5000000 0.3552632), wk = 0.0034014 k( 284) = ( 0.5000000 0.5000000 0.3684211), wk = 0.0034014 k( 285) = ( 0.5000000 0.5000000 0.3815789), wk = 0.0034014 k( 286) = ( 0.5000000 0.5000000 0.3947368), wk = 0.0034014 k( 287) = ( 0.5000000 0.5000000 0.4078947), wk = 0.0034014 k( 288) = ( 0.5000000 0.5000000 0.4210526), wk = 0.0034014 k( 289) = ( 0.5000000 0.5000000 0.4342105), wk = 0.0034014 k( 290) = ( 0.5000000 0.5000000 0.4473684), wk = 0.0034014 k( 291) = ( 0.5000000 0.5000000 0.4605263), wk = 0.0034014 k( 292) = ( 0.5000000 0.5000000 0.4736842), wk = 0.0034014 k( 293) = ( 0.5000000 0.5000000 0.4868421), wk = 0.0034014 k( 294) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 Dense grid: 47497 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 22983 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 180, 40) NL pseudopotentials 0.13 Mb ( 90, 92) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1320) G-vector shells 0.00 Mb ( 313) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 180, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.11 Mb ( 92, 2, 40) The potential is recalculated from file : ./SrZrO3.save/charge-density.dat Starting wfc are 58 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.9 secs Computing kpt #: 2 total cpu time spent up to now is 2.1 secs Computing kpt #: 3 total cpu time spent up to now is 2.3 secs Computing kpt #: 4 total cpu time spent up to now is 2.6 secs Computing kpt #: 5 total cpu time spent up to now is 2.8 secs Computing kpt #: 6 total cpu time spent up to now is 3.0 secs Computing kpt #: 7 total cpu time spent up to now is 3.3 secs Computing kpt #: 8 total cpu time spent up to now is 3.6 secs Computing kpt #: 9 total cpu time spent up to now is 4.0 secs Computing kpt #: 10 total cpu time spent up to now is 4.4 secs Computing kpt #: 11 total cpu time spent up to now is 4.8 secs Computing kpt #: 12 total cpu time spent up to now is 5.2 secs Computing kpt #: 13 total cpu time spent up to now is 5.6 secs Computing kpt #: 14 total cpu time spent up to now is 6.0 secs Computing kpt #: 15 total cpu time spent up to now is 6.4 secs Computing kpt #: 16 total cpu time spent up to now is 7.0 secs Computing kpt #: 17 total cpu time spent up to now is 7.5 secs Computing kpt #: 18 total cpu time spent up to now is 8.0 secs Computing kpt #: 19 total cpu time spent up to now is 8.6 secs Computing kpt #: 20 total cpu time spent up to now is 9.1 secs Computing kpt #: 21 total cpu time spent up to now is 9.7 secs Computing kpt #: 22 total cpu time spent up to now is 10.2 secs Computing kpt #: 23 total cpu time spent up to now is 10.8 secs Computing kpt #: 24 total cpu time spent up to now is 11.3 secs Computing kpt #: 25 total cpu time spent up to now is 11.9 secs Computing kpt #: 26 total cpu time spent up to now is 12.4 secs Computing kpt #: 27 total cpu time spent up to now is 13.0 secs Computing kpt #: 28 total cpu time spent up to now is 13.6 secs Computing kpt #: 29 total cpu time spent up to now is 14.1 secs Computing kpt #: 30 total cpu time spent up to now is 14.7 secs Computing kpt #: 31 total cpu time spent up to now is 15.2 secs Computing kpt #: 32 total cpu time spent up to now is 15.7 secs Computing kpt #: 33 total cpu time spent up to now is 16.3 secs Computing kpt #: 34 total cpu time spent up to now is 16.8 secs Computing kpt #: 35 total cpu time spent up to now is 17.3 secs Computing kpt #: 36 total cpu time spent up to now is 17.8 secs Computing kpt #: 37 total cpu time spent up to now is 18.2 secs Computing kpt #: 38 total cpu time spent up to now is 18.7 secs Computing kpt #: 39 total cpu time spent up to now is 19.1 secs Computing kpt #: 40 total cpu time spent up to now is 19.4 secs Computing kpt #: 41 total cpu time spent up to now is 19.9 secs Computing kpt #: 42 total cpu time spent up to now is 20.3 secs Computing kpt #: 43 total cpu time spent up to now is 20.8 secs Computing kpt #: 44 total cpu time spent up to now is 21.2 secs Computing kpt #: 45 total cpu time spent up to now is 21.7 secs Computing kpt #: 46 total cpu time spent up to now is 22.1 secs Computing kpt #: 47 total cpu time spent up to now is 22.6 secs Computing kpt #: 48 total cpu time spent up to now is 23.1 secs Computing kpt #: 49 total cpu time spent up to now is 23.6 secs Computing kpt #: 50 total cpu time spent up to now is 24.1 secs Computing kpt #: 51 total cpu time spent up to now is 24.8 secs Computing kpt #: 52 total cpu time spent up to now is 25.7 secs Computing kpt #: 53 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 26.6 secs Computing kpt #: 54 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 27.5 secs Computing kpt #: 55 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 28.4 secs Computing kpt #: 56 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 29.3 secs Computing kpt #: 57 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 30.2 secs Computing kpt #: 58 total cpu time spent up to now is 31.0 secs Computing kpt #: 59 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 31.9 secs Computing kpt #: 60 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 32.7 secs Computing kpt #: 61 total cpu time spent up to now is 33.5 secs Computing kpt #: 62 total cpu time spent up to now is 34.1 secs Computing kpt #: 63 total cpu time spent up to now is 34.5 secs Computing kpt #: 64 total cpu time spent up to now is 34.9 secs Computing kpt #: 65 total cpu time spent up to now is 35.3 secs Computing kpt #: 66 total cpu time spent up to now is 35.7 secs Computing kpt #: 67 total cpu time spent up to now is 36.1 secs Computing kpt #: 68 total cpu time spent up to now is 36.5 secs Computing kpt #: 69 total cpu time spent up to now is 36.8 secs Computing kpt #: 70 total cpu time spent up to now is 37.2 secs Computing kpt #: 71 total cpu time spent up to now is 37.5 secs Computing kpt #: 72 total cpu time spent up to now is 37.8 secs Computing kpt #: 73 total cpu time spent up to now is 38.2 secs Computing kpt #: 74 total cpu time spent up to now is 38.4 secs Computing kpt #: 75 total cpu time spent up to now is 38.7 secs Computing kpt #: 76 total cpu time spent up to now is 39.0 secs Computing kpt #: 77 total cpu time spent up to now is 39.3 secs Computing kpt #: 78 total cpu time spent up to now is 39.6 secs Computing kpt #: 79 total cpu time spent up to now is 39.8 secs Computing kpt #: 80 total cpu time spent up to now is 40.1 secs Computing kpt #: 81 total cpu time spent up to now is 40.3 secs Computing kpt #: 82 total cpu time spent up to now is 40.6 secs Computing kpt #: 83 total cpu time spent up to now is 40.9 secs Computing kpt #: 84 total cpu time spent up to now is 41.2 secs Computing kpt #: 85 total cpu time spent up to now is 41.5 secs Computing kpt #: 86 total cpu time spent up to now is 41.8 secs Computing kpt #: 87 total cpu time spent up to now is 42.1 secs Computing kpt #: 88 total cpu time spent up to now is 42.5 secs Computing kpt #: 89 total cpu time spent up to now is 42.9 secs Computing kpt #: 90 total cpu time spent up to now is 43.3 secs Computing kpt #: 91 total cpu time spent up to now is 43.7 secs Computing kpt #: 92 total cpu time spent up to now is 44.0 secs Computing kpt #: 93 total cpu time spent up to now is 44.5 secs Computing kpt #: 94 total cpu time spent up to now is 44.9 secs Computing kpt #: 95 total cpu time spent up to now is 45.4 secs Computing kpt #: 96 total cpu time spent up to now is 45.8 secs Computing kpt #: 97 total cpu time spent up to now is 46.3 secs Computing kpt #: 98 total cpu time spent up to now is 46.8 secs Computing kpt #: 99 total cpu time spent up to now is 47.4 secs Computing kpt #: 100 total cpu time spent up to now is 48.0 secs Computing kpt #: 101 total cpu time spent up to now is 48.5 secs Computing kpt #: 102 total cpu time spent up to now is 49.0 secs Computing kpt #: 103 total cpu time spent up to now is 49.4 secs Computing kpt #: 104 total cpu time spent up to now is 49.9 secs Computing kpt #: 105 total cpu time spent up to now is 50.2 secs Computing kpt #: 106 total cpu time spent up to now is 50.5 secs Computing kpt #: 107 total cpu time spent up to now is 51.0 secs Computing kpt #: 108 total cpu time spent up to now is 51.5 secs Computing kpt #: 109 total cpu time spent up to now is 51.8 secs Computing kpt #: 110 total cpu time spent up to now is 52.3 secs Computing kpt #: 111 total cpu time spent up to now is 52.8 secs Computing kpt #: 112 total cpu time spent up to now is 53.2 secs Computing kpt #: 113 total cpu time spent up to now is 53.7 secs Computing kpt #: 114 total cpu time spent up to now is 54.2 secs Computing kpt #: 115 total cpu time spent up to now is 54.6 secs Computing kpt #: 116 total cpu time spent up to now is 55.1 secs Computing kpt #: 117 total cpu time spent up to now is 55.5 secs Computing kpt #: 118 total cpu time spent up to now is 55.9 secs Computing kpt #: 119 total cpu time spent up to now is 56.3 secs Computing kpt #: 120 total cpu time spent up to now is 56.7 secs Computing kpt #: 121 total cpu time spent up to now is 57.1 secs Computing kpt #: 122 total cpu time spent up to now is 57.4 secs Computing kpt #: 123 total cpu time spent up to now is 57.8 secs Computing kpt #: 124 total cpu time spent up to now is 58.1 secs Computing kpt #: 125 total cpu time spent up to now is 58.3 secs Computing kpt #: 126 total cpu time spent up to now is 58.6 secs Computing kpt #: 127 total cpu time spent up to now is 58.8 secs Computing kpt #: 128 total cpu time spent up to now is 59.0 secs Computing kpt #: 129 total cpu time spent up to now is 59.3 secs Computing kpt #: 130 total cpu time spent up to now is 59.5 secs Computing kpt #: 131 total cpu time spent up to now is 59.7 secs Computing kpt #: 132 total cpu time spent up to now is 59.9 secs Computing kpt #: 133 total cpu time spent up to now is 60.2 secs Computing kpt #: 134 total cpu time spent up to now is 60.4 secs Computing kpt #: 135 total cpu time spent up to now is 60.6 secs Computing kpt #: 136 total cpu time spent up to now is 60.8 secs Computing kpt #: 137 total cpu time spent up to now is 61.0 secs Computing kpt #: 138 total cpu time spent up to now is 61.2 secs Computing kpt #: 139 total cpu time spent up to now is 61.5 secs Computing kpt #: 140 total cpu time spent up to now is 61.7 secs Computing kpt #: 141 total cpu time spent up to now is 61.9 secs Computing kpt #: 142 total cpu time spent up to now is 62.2 secs Computing kpt #: 143 total cpu time spent up to now is 62.5 secs Computing kpt #: 144 total cpu time spent up to now is 62.8 secs Computing kpt #: 145 total cpu time spent up to now is 63.1 secs Computing kpt #: 146 total cpu time spent up to now is 63.3 secs Computing kpt #: 147 total cpu time spent up to now is 63.6 secs Computing kpt #: 148 total cpu time spent up to now is 63.9 secs Computing kpt #: 149 total cpu time spent up to now is 64.2 secs Computing kpt #: 150 total cpu time spent up to now is 64.4 secs Computing kpt #: 151 total cpu time spent up to now is 64.7 secs Computing kpt #: 152 total cpu time spent up to now is 65.0 secs Computing kpt #: 153 total cpu time spent up to now is 65.3 secs Computing kpt #: 154 total cpu time spent up to now is 65.6 secs Computing kpt #: 155 total cpu time spent up to now is 65.9 secs Computing kpt #: 156 total cpu time spent up to now is 66.3 secs Computing kpt #: 157 total cpu time spent up to now is 66.6 secs Computing kpt #: 158 total cpu time spent up to now is 66.9 secs Computing kpt #: 159 total cpu time spent up to now is 67.3 secs Computing kpt #: 160 total cpu time spent up to now is 67.6 secs Computing kpt #: 161 total cpu time spent up to now is 67.9 secs Computing kpt #: 162 total cpu time spent up to now is 68.2 secs Computing kpt #: 163 total cpu time spent up to now is 68.6 secs Computing kpt #: 164 total cpu time spent up to now is 68.9 secs Computing kpt #: 165 total cpu time spent up to now is 69.4 secs Computing kpt #: 166 total cpu time spent up to now is 69.7 secs Computing kpt #: 167 total cpu time spent up to now is 70.0 secs Computing kpt #: 168 total cpu time spent up to now is 70.5 secs Computing kpt #: 169 total cpu time spent up to now is 70.8 secs Computing kpt #: 170 total cpu time spent up to now is 71.4 secs Computing kpt #: 171 total cpu time spent up to now is 71.7 secs Computing kpt #: 172 total cpu time spent up to now is 72.2 secs Computing kpt #: 173 total cpu time spent up to now is 72.6 secs Computing kpt #: 174 total cpu time spent up to now is 72.9 secs Computing kpt #: 175 total cpu time spent up to now is 73.3 secs Computing kpt #: 176 total cpu time spent up to now is 73.7 secs Computing kpt #: 177 total cpu time spent up to now is 74.2 secs Computing kpt #: 178 total cpu time spent up to now is 74.6 secs Computing kpt #: 179 total cpu time spent up to now is 74.9 secs Computing kpt #: 180 total cpu time spent up to now is 75.4 secs Computing kpt #: 181 total cpu time spent up to now is 75.8 secs Computing kpt #: 182 total cpu time spent up to now is 76.2 secs Computing kpt #: 183 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 77.1 secs Computing kpt #: 184 total cpu time spent up to now is 77.7 secs Computing kpt #: 185 total cpu time spent up to now is 78.2 secs Computing kpt #: 186 total cpu time spent up to now is 78.6 secs Computing kpt #: 187 total cpu time spent up to now is 79.0 secs Computing kpt #: 188 total cpu time spent up to now is 79.5 secs Computing kpt #: 189 total cpu time spent up to now is 80.0 secs Computing kpt #: 190 total cpu time spent up to now is 80.5 secs Computing kpt #: 191 total cpu time spent up to now is 80.9 secs Computing kpt #: 192 total cpu time spent up to now is 81.4 secs Computing kpt #: 193 total cpu time spent up to now is 81.9 secs Computing kpt #: 194 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 82.7 secs Computing kpt #: 195 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 83.6 secs Computing kpt #: 196 total cpu time spent up to now is 84.3 secs Computing kpt #: 197 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 85.1 secs Computing kpt #: 198 total cpu time spent up to now is 85.6 secs Computing kpt #: 199 total cpu time spent up to now is 86.0 secs Computing kpt #: 200 total cpu time spent up to now is 86.3 secs Computing kpt #: 201 total cpu time spent up to now is 86.7 secs Computing kpt #: 202 total cpu time spent up to now is 87.1 secs Computing kpt #: 203 total cpu time spent up to now is 87.5 secs Computing kpt #: 204 total cpu time spent up to now is 87.9 secs Computing kpt #: 205 total cpu time spent up to now is 88.5 secs Computing kpt #: 206 total cpu time spent up to now is 88.9 secs Computing kpt #: 207 total cpu time spent up to now is 89.3 secs Computing kpt #: 208 total cpu time spent up to now is 89.7 secs Computing kpt #: 209 total cpu time spent up to now is 90.2 secs Computing kpt #: 210 total cpu time spent up to now is 90.6 secs Computing kpt #: 211 total cpu time spent up to now is 91.0 secs Computing kpt #: 212 total cpu time spent up to now is 91.4 secs Computing kpt #: 213 total cpu time spent up to now is 91.8 secs Computing kpt #: 214 total cpu time spent up to now is 92.2 secs Computing kpt #: 215 total cpu time spent up to now is 92.6 secs Computing kpt #: 216 total cpu time spent up to now is 93.1 secs Computing kpt #: 217 total cpu time spent up to now is 93.5 secs Computing kpt #: 218 total cpu time spent up to now is 94.0 secs Computing kpt #: 219 total cpu time spent up to now is 94.4 secs Computing kpt #: 220 total cpu time spent up to now is 95.0 secs Computing kpt #: 221 total cpu time spent up to now is 95.5 secs Computing kpt #: 222 total cpu time spent up to now is 96.1 secs Computing kpt #: 223 total cpu time spent up to now is 96.8 secs Computing kpt #: 224 total cpu time spent up to now is 97.5 secs Computing kpt #: 225 total cpu time spent up to now is 98.2 secs Computing kpt #: 226 total cpu time spent up to now is 99.0 secs Computing kpt #: 227 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 99.9 secs Computing kpt #: 228 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 100.8 secs Computing kpt #: 229 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 101.7 secs Computing kpt #: 230 total cpu time spent up to now is 102.4 secs Computing kpt #: 231 total cpu time spent up to now is 102.9 secs Computing kpt #: 232 total cpu time spent up to now is 103.6 secs Computing kpt #: 233 total cpu time spent up to now is 104.2 secs Computing kpt #: 234 total cpu time spent up to now is 104.8 secs Computing kpt #: 235 total cpu time spent up to now is 105.4 secs Computing kpt #: 236 total cpu time spent up to now is 106.2 secs Computing kpt #: 237 total cpu time spent up to now is 106.7 secs Computing kpt #: 238 total cpu time spent up to now is 107.2 secs Computing kpt #: 239 total cpu time spent up to now is 107.7 secs Computing kpt #: 240 total cpu time spent up to now is 108.3 secs Computing kpt #: 241 total cpu time spent up to now is 108.7 secs Computing kpt #: 242 total cpu time spent up to now is 109.2 secs Computing kpt #: 243 total cpu time spent up to now is 109.7 secs Computing kpt #: 244 total cpu time spent up to now is 110.1 secs Computing kpt #: 245 total cpu time spent up to now is 110.6 secs Computing kpt #: 246 total cpu time spent up to now is 111.0 secs Computing kpt #: 247 total cpu time spent up to now is 111.4 secs Computing kpt #: 248 total cpu time spent up to now is 111.9 secs Computing kpt #: 249 total cpu time spent up to now is 112.3 secs Computing kpt #: 250 total cpu time spent up to now is 112.7 secs Computing kpt #: 251 total cpu time spent up to now is 113.2 secs Computing kpt #: 252 total cpu time spent up to now is 113.6 secs Computing kpt #: 253 total cpu time spent up to now is 113.9 secs Computing kpt #: 254 total cpu time spent up to now is 114.4 secs Computing kpt #: 255 total cpu time spent up to now is 114.8 secs Computing kpt #: 256 total cpu time spent up to now is 115.1 secs Computing kpt #: 257 total cpu time spent up to now is 115.3 secs Computing kpt #: 258 total cpu time spent up to now is 115.6 secs Computing kpt #: 259 total cpu time spent up to now is 115.9 secs Computing kpt #: 260 total cpu time spent up to now is 116.2 secs Computing kpt #: 261 total cpu time spent up to now is 116.5 secs Computing kpt #: 262 total cpu time spent up to now is 116.8 secs Computing kpt #: 263 total cpu time spent up to now is 117.1 secs Computing kpt #: 264 total cpu time spent up to now is 117.4 secs Computing kpt #: 265 total cpu time spent up to now is 117.8 secs Computing kpt #: 266 total cpu time spent up to now is 118.1 secs Computing kpt #: 267 total cpu time spent up to now is 118.4 secs Computing kpt #: 268 total cpu time spent up to now is 118.7 secs Computing kpt #: 269 total cpu time spent up to now is 119.1 secs Computing kpt #: 270 total cpu time spent up to now is 119.4 secs Computing kpt #: 271 total cpu time spent up to now is 119.8 secs Computing kpt #: 272 total cpu time spent up to now is 120.1 secs Computing kpt #: 273 total cpu time spent up to now is 120.5 secs Computing kpt #: 274 total cpu time spent up to now is 120.9 secs Computing kpt #: 275 total cpu time spent up to now is 121.3 secs Computing kpt #: 276 total cpu time spent up to now is 121.6 secs Computing kpt #: 277 total cpu time spent up to now is 122.0 secs Computing kpt #: 278 total cpu time spent up to now is 122.4 secs Computing kpt #: 279 total cpu time spent up to now is 122.8 secs Computing kpt #: 280 total cpu time spent up to now is 123.1 secs Computing kpt #: 281 total cpu time spent up to now is 123.5 secs Computing kpt #: 282 total cpu time spent up to now is 123.9 secs Computing kpt #: 283 total cpu time spent up to now is 124.2 secs Computing kpt #: 284 total cpu time spent up to now is 124.6 secs Computing kpt #: 285 total cpu time spent up to now is 125.0 secs Computing kpt #: 286 total cpu time spent up to now is 125.4 secs Computing kpt #: 287 total cpu time spent up to now is 125.8 secs Computing kpt #: 288 total cpu time spent up to now is 126.3 secs Computing kpt #: 289 total cpu time spent up to now is 126.7 secs Computing kpt #: 290 total cpu time spent up to now is 127.1 secs Computing kpt #: 291 total cpu time spent up to now is 127.5 secs Computing kpt #: 292 total cpu time spent up to now is 127.9 secs Computing kpt #: 293 total cpu time spent up to now is 128.3 secs Computing kpt #: 294 total cpu time spent up to now is 128.6 secs ethr = 3.13E-08, avg # of iterations = 45.6 total cpu time spent up to now is 128.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -26.1886 -26.1886 -9.4440 -9.4440 -8.9312 -8.9312 -8.8732 -8.8732 -8.8732 -8.8732 -7.7808 -7.7808 -7.7808 -7.7808 5.2167 5.2167 5.3899 5.3899 5.3899 5.3899 6.3897 6.3897 6.3897 6.3897 6.4055 6.4055 7.2587 7.2587 7.3747 7.3747 7.3747 7.3747 10.3556 10.3556 10.3556 10.3556 10.4298 10.4298 11.8431 11.8431 k = 0.0000 0.0132-0.0000 ( 2913 PWs) bands (ev): -26.1886 -26.1886 -9.4443 -9.4443 -8.9330 -8.9330 -8.8731 -8.8731 -8.8706 -8.8706 -7.7808 -7.7808 -7.7802 -7.7802 5.2159 5.2159 5.3884 5.3884 5.3896 5.3896 6.3877 6.3877 6.3882 6.3882 6.4037 6.4037 7.2558 7.2558 7.3696 7.3696 7.3739 7.3739 10.3575 10.3575 10.3603 10.3603 10.4332 10.4332 11.8471 11.8471 k = 0.0000 0.0263-0.0000 ( 2921 PWs) bands (ev): -26.1886 -26.1886 -9.4453 -9.4453 -8.9373 -8.9373 -8.8730 -8.8730 -8.8637 -8.8637 -7.7807 -7.7807 -7.7783 -7.7783 5.2132 5.2132 5.3838 5.3838 5.3885 5.3885 6.3815 6.3815 6.3834 6.3834 6.3984 6.3984 7.2461 7.2461 7.3552 7.3552 7.3713 7.3713 10.3626 10.3626 10.3743 10.3743 10.4438 10.4438 11.8591 11.8591 k = 0.0000 0.0395-0.0000 ( 2921 PWs) bands (ev): -26.1885 -26.1885 -9.4469 -9.4469 -8.9427 -8.9427 -8.8728 -8.8728 -8.8540 -8.8540 -7.7805 -7.7805 -7.7752 -7.7752 5.2087 5.2087 5.3763 5.3763 5.3868 5.3868 6.3712 6.3712 6.3751 6.3751 6.3901 6.3901 7.2269 7.2269 7.3350 7.3350 7.3671 7.3671 10.3696 10.3696 10.3974 10.3974 10.4627 10.4627 11.8788 11.8788 k = 0.0000 0.0526-0.0000 ( 2921 PWs) bands (ev): -26.1884 -26.1884 -9.4493 -9.4493 -8.9477 -8.9477 -8.8726 -8.8726 -8.8428 -8.8428 -7.7803 -7.7803 -7.7709 -7.7709 5.2019 5.2019 5.3661 5.3661 5.3843 5.3843 6.3570 6.3570 6.3628 6.3628 6.3795 6.3795 7.1942 7.1942 7.3140 7.3140 7.3616 7.3616 10.3774 10.3774 10.4294 10.4294 10.4909 10.4909 11.9061 11.9061 k = 0.0000 0.0658-0.0000 ( 2913 PWs) bands (ev): -26.1883 -26.1883 -9.4527 -9.4527 -8.9517 -8.9517 -8.8722 -8.8722 -8.8307 -8.8307 -7.7800 -7.7800 -7.7654 -7.7654 5.1926 5.1926 5.3539 5.3539 5.3812 5.3812 6.3390 6.3390 6.3461 6.3461 6.3671 6.3671 7.1455 7.1455 7.2958 7.2958 7.3547 7.3547 10.3855 10.3855 10.4698 10.4698 10.5284 10.5284 11.9405 11.9405 k = 0.0000 0.0789-0.0000 ( 2905 PWs) bands (ev): -26.1881 -26.1881 -9.4571 -9.4571 -8.9541 -8.9541 -8.8718 -8.8718 -8.8182 -8.8182 -7.7796 -7.7796 -7.7587 -7.7587 5.1800 5.1800 5.3401 5.3401 5.3774 5.3774 6.3173 6.3173 6.3254 6.3254 6.3529 6.3529 7.0822 7.0822 7.2805 7.2805 7.3469 7.3469 10.3938 10.3938 10.5183 10.5183 10.5747 10.5747 11.9816 11.9816 k = 0.0000 0.0921-0.0000 ( 2905 PWs) bands (ev): -26.1879 -26.1879 -9.4626 -9.4626 -8.9545 -8.9545 -8.8713 -8.8713 -8.8054 -8.8054 -7.7792 -7.7792 -7.7511 -7.7511 5.1635 5.1635 5.3255 5.3255 5.3730 5.3730 6.2922 6.2922 6.3009 6.3009 6.3371 6.3371 7.0070 7.0070 7.2669 7.2669 7.3383 7.3383 10.4025 10.4025 10.5741 10.5741 10.6291 10.6291 12.0290 12.0290 k = 0.0000 0.1053-0.0000 ( 2897 PWs) bands (ev): -26.1877 -26.1877 -9.4693 -9.4693 -8.9528 -8.9528 -8.8707 -8.8707 -8.7924 -8.7924 -7.7787 -7.7787 -7.7424 -7.7424 5.1424 5.1424 5.3110 5.3110 5.3681 5.3681 6.2639 6.2639 6.2731 6.2731 6.3195 6.3195 6.9226 6.9226 7.2543 7.2543 7.3291 7.3291 10.4119 10.4119 10.6369 10.6369 10.6909 10.6909 12.0822 12.0822 k = 0.0000 0.1184-0.0000 ( 2889 PWs) bands (ev): -26.1874 -26.1874 -9.4772 -9.4772 -8.9488 -8.9488 -8.8701 -8.8701 -8.7794 -8.7794 -7.7781 -7.7781 -7.7329 -7.7329 5.1159 5.1159 5.2970 5.2970 5.3626 5.3626 6.2328 6.2328 6.2424 6.2424 6.3003 6.3003 6.8309 6.8309 7.2422 7.2422 7.3196 7.3196 10.4220 10.4220 10.7059 10.7059 10.7592 10.7592 12.1404 12.1404 k = 0.0000 0.1316-0.0000 ( 2893 PWs) bands (ev): -26.1872 -26.1872 -9.4865 -9.4865 -8.9425 -8.9425 -8.8694 -8.8694 -8.7665 -8.7665 -7.7775 -7.7775 -7.7225 -7.7225 5.0838 5.0838 5.2841 5.2841 5.3566 5.3566 6.1990 6.1990 6.2091 6.2091 6.2795 6.2795 6.7340 6.7340 7.2305 7.2305 7.3099 7.3099 10.4328 10.4328 10.7807 10.7807 10.8335 10.8335 12.2030 12.2030 k = 0.0000 0.1447-0.0000 ( 2893 PWs) bands (ev): -26.1869 -26.1869 -9.4969 -9.4969 -8.9340 -8.9340 -8.8687 -8.8687 -8.7535 -8.7535 -7.7769 -7.7769 -7.7114 -7.7114 5.0459 5.0459 5.2723 5.2723 5.3502 5.3502 6.1631 6.1631 6.1737 6.1737 6.2575 6.2575 6.6336 6.6336 7.2191 7.2191 7.3002 7.3002 10.4444 10.4444 10.8605 10.8605 10.9131 10.9131 12.2691 12.2691 k = 0.0000 0.1579-0.0000 ( 2885 PWs) bands (ev): -26.1866 -26.1866 -9.5084 -9.5084 -8.9235 -8.9235 -8.8679 -8.8679 -8.7405 -8.7405 -7.7762 -7.7762 -7.6996 -7.6996 5.0024 5.0024 5.2615 5.2615 5.3434 5.3434 6.1253 6.1253 6.1364 6.1364 6.2343 6.2343 6.5310 6.5310 7.2081 7.2081 7.2906 7.2906 10.4567 10.4567 10.9448 10.9448 10.9973 10.9973 12.3378 12.3378 k = 0.0000 0.1711-0.0000 ( 2877 PWs) bands (ev): -26.1862 -26.1862 -9.5209 -9.5209 -8.9111 -8.9111 -8.8671 -8.8671 -8.7275 -8.7275 -7.7755 -7.7755 -7.6873 -7.6873 4.9532 4.9532 5.2517 5.2517 5.3362 5.3362 6.0859 6.0859 6.0977 6.0977 6.2101 6.2101 6.4280 6.4280 7.1974 7.1974 7.2812 7.2812 10.4697 10.4697 11.0330 11.0330 11.0855 11.0855 12.4080 12.4080 k = 0.0000 0.1842-0.0000 ( 2878 PWs) bands (ev): -26.1859 -26.1859 -9.5342 -9.5342 -8.8972 -8.8972 -8.8663 -8.8663 -8.7142 -8.7142 -7.7747 -7.7747 -7.6746 -7.6746 4.8988 4.8988 5.2425 5.2425 5.3288 5.3288 6.0453 6.0453 6.0579 6.0579 6.1852 6.1852 6.3258 6.3258 7.1872 7.1872 7.2721 7.2721 10.4834 10.4834 11.1246 11.1246 11.1772 11.1772 12.4784 12.4784 k = 0.0000 0.1974-0.0000 ( 2886 PWs) bands (ev): -26.1855 -26.1855 -9.5482 -9.5482 -8.8821 -8.8821 -8.8654 -8.8654 -8.7007 -8.7007 -7.7739 -7.7739 -7.6615 -7.6615 4.8392 4.8392 5.2339 5.2339 5.3212 5.3212 6.0039 6.0039 6.0173 6.0173 6.1596 6.1596 6.2257 6.2257 7.1774 7.1774 7.2632 7.2632 10.4978 10.4978 11.2190 11.2190 11.2717 11.2717 12.5483 12.5483 k = 0.0000 0.2105-0.0000 ( 2878 PWs) bands (ev): -26.1852 -26.1852 -9.5626 -9.5626 -8.8661 -8.8661 -8.8645 -8.8645 -8.6866 -8.6866 -7.7731 -7.7731 -7.6482 -7.6482 4.7747 4.7747 5.2258 5.2258 5.3134 5.3134 5.9620 5.9620 5.9763 5.9763 6.1287 6.1287 6.1337 6.1337 7.1680 7.1680 7.2548 7.2548 10.5126 10.5126 11.3156 11.3156 11.3686 11.3686 12.6171 12.6171 k = 0.0000 0.2237-0.0000 ( 2882 PWs) bands (ev): -26.1848 -26.1848 -9.5775 -9.5775 -8.8635 -8.8635 -8.8498 -8.8498 -8.6720 -8.6720 -7.7723 -7.7723 -7.6347 -7.6347 4.7056 4.7056 5.2182 5.2182 5.3056 5.3056 5.9198 5.9198 5.9351 5.9351 6.0357 6.0357 6.1076 6.1076 7.1591 7.1591 7.2467 7.2467 10.5280 10.5280 11.4140 11.4140 11.4673 11.4673 12.6845 12.6845 k = 0.0000 0.2368-0.0000 ( 2878 PWs) bands (ev): -26.1844 -26.1844 -9.5925 -9.5925 -8.8626 -8.8626 -8.8334 -8.8334 -8.6565 -8.6565 -7.7715 -7.7715 -7.6212 -7.6212 4.6325 4.6325 5.2110 5.2110 5.2977 5.2977 5.8776 5.8776 5.8941 5.8941 5.9475 5.9475 6.0814 6.0814 7.1506 7.1506 7.2390 7.2390 10.5437 10.5437 11.5135 11.5135 11.5673 11.5673 12.7507 12.7507 k = 0.0000 0.2500-0.0000 ( 2870 PWs) bands (ev): -26.1840 -26.1840 -9.6075 -9.6075 -8.8616 -8.8616 -8.8174 -8.8174 -8.6400 -8.6400 -7.7706 -7.7706 -7.6078 -7.6078 4.5557 4.5557 5.2042 5.2042 5.2900 5.2900 5.8357 5.8357 5.8535 5.8535 5.8645 5.8645 6.0555 6.0555 7.1427 7.1427 7.2317 7.2317 10.5597 10.5597 11.6138 11.6138 11.6680 11.6680 12.8159 12.8159 k = 0.0000 0.2632-0.0000 ( 2882 PWs) bands (ev): -26.1837 -26.1837 -9.6225 -9.6225 -8.8607 -8.8607 -8.8022 -8.8022 -8.6225 -8.6225 -7.7698 -7.7698 -7.5945 -7.5945 4.4760 4.4760 5.1978 5.1978 5.2824 5.2824 5.7870 5.7870 5.7944 5.7944 5.8135 5.8135 6.0298 6.0298 7.1351 7.1351 7.2249 7.2249 10.5759 10.5759 11.7142 11.7142 11.7689 11.7689 12.8802 12.8802 k = 0.0000 0.2763-0.0000 ( 2886 PWs) bands (ev): -26.1833 -26.1833 -9.6373 -9.6373 -8.8597 -8.8597 -8.7880 -8.7880 -8.6039 -8.6039 -7.7690 -7.7690 -7.5814 -7.5814 4.3941 4.3941 5.1919 5.1919 5.2750 5.2750 5.7152 5.7152 5.7538 5.7538 5.7743 5.7743 6.0046 6.0046 7.1280 7.1280 7.2184 7.2184 10.5922 10.5922 11.8142 11.8142 11.8696 11.8696 12.9436 12.9436 k = 0.0000 0.2895-0.0000 ( 2866 PWs) bands (ev): -26.1829 -26.1829 -9.6517 -9.6517 -8.8588 -8.8588 -8.7750 -8.7750 -8.5843 -8.5843 -7.7681 -7.7681 -7.5687 -7.5687 4.3110 4.3110 5.1865 5.1865 5.2679 5.2679 5.6489 5.6489 5.7141 5.7141 5.7362 5.7362 5.9801 5.9801 7.1214 7.1214 7.2123 7.2123 10.6085 10.6085 11.9134 11.9134 11.9694 11.9694 13.0060 13.0060 k = 0.0000 0.3026-0.0000 ( 2866 PWs) bands (ev): -26.1826 -26.1826 -9.6657 -9.6657 -8.8579 -8.8579 -8.7632 -8.7632 -8.5637 -8.5637 -7.7673 -7.7673 -7.5563 -7.5563 4.2276 4.2276 5.1817 5.1817 5.2611 5.2611 5.5881 5.5881 5.6756 5.6756 5.6993 5.6993 5.9563 5.9563 7.1152 7.1152 7.2067 7.2067 10.6247 10.6247 12.0112 12.0112 12.0678 12.0678 13.0673 13.0673 k = 0.0000 0.3158-0.0000 ( 2862 PWs) bands (ev): -26.1822 -26.1822 -9.6792 -9.6792 -8.8570 -8.8570 -8.7527 -8.7527 -8.5426 -8.5426 -7.7666 -7.7666 -7.5444 -7.5444 4.1448 4.1448 5.1775 5.1775 5.2548 5.2548 5.5325 5.5325 5.6383 5.6383 5.6638 5.6638 5.9335 5.9335 7.1094 7.1094 7.2014 7.2014 10.6406 10.6406 12.1069 12.1069 12.1643 12.1643 13.1272 13.1272 k = 0.0000 0.3289-0.0000 ( 2862 PWs) bands (ev): -26.1819 -26.1819 -9.6920 -9.6920 -8.8561 -8.8561 -8.7434 -8.7434 -8.5211 -8.5211 -7.7658 -7.7658 -7.5331 -7.5331 4.0636 4.0636 5.1739 5.1739 5.2490 5.2490 5.4819 5.4819 5.6025 5.6025 5.6298 5.6298 5.9117 5.9117 7.1040 7.1040 7.1965 7.1965 10.6561 10.6561 12.2002 12.2002 12.2582 12.2582 13.1854 13.1854 k = 0.0000 0.3421-0.0000 ( 2862 PWs) bands (ev): -26.1815 -26.1815 -9.7042 -9.7042 -8.8553 -8.8553 -8.7353 -8.7353 -8.4997 -8.4997 -7.7651 -7.7651 -7.5224 -7.5224 3.9848 3.9848 5.1710 5.1710 5.2438 5.2438 5.4359 5.4359 5.5682 5.5682 5.5974 5.5974 5.8911 5.8911 7.0991 7.0991 7.1920 7.1920 10.6712 10.6712 12.2903 12.2903 12.3491 12.3491 13.2416 13.2416 k = 0.0000 0.3553-0.0000 ( 2862 PWs) bands (ev): -26.1812 -26.1812 -9.7157 -9.7157 -8.8545 -8.8545 -8.7281 -8.7281 -8.4785 -8.4785 -7.7644 -7.7644 -7.5123 -7.5123 3.9093 3.9093 5.1688 5.1688 5.2391 5.2391 5.3945 5.3945 5.5355 5.5355 5.5669 5.5669 5.8717 5.8717 7.0946 7.0946 7.1879 7.1879 10.6856 10.6856 12.3768 12.3768 12.4363 12.4363 13.2954 13.2954 k = 0.0000 0.3684-0.0000 ( 2858 PWs) bands (ev): -26.1809 -26.1809 -9.7263 -9.7263 -8.8538 -8.8538 -8.7219 -8.7219 -8.4581 -8.4581 -7.7637 -7.7637 -7.5030 -7.5030 3.8378 3.8378 5.1674 5.1674 5.2351 5.2351 5.3572 5.3572 5.5047 5.5047 5.5382 5.5382 5.8537 5.8537 7.0905 7.0905 7.1841 7.1841 10.6994 10.6994 12.4588 12.4588 12.5192 12.5192 13.3463 13.3463 k = 0.0000 0.3816-0.0000 ( 2862 PWs) bands (ev): -26.1807 -26.1807 -9.7361 -9.7361 -8.8531 -8.8531 -8.7165 -8.7165 -8.4386 -8.4386 -7.7632 -7.7632 -7.4944 -7.4944 3.7711 3.7711 5.1667 5.1667 5.2318 5.2318 5.3240 5.3240 5.4758 5.4758 5.5116 5.5116 5.8371 5.8371 7.0868 7.0868 7.1808 7.1808 10.7122 10.7122 12.5359 12.5359 12.5970 12.5970 13.3940 13.3940 k = 0.0000 0.3947-0.0000 ( 2870 PWs) bands (ev): -26.1804 -26.1804 -9.7449 -9.7449 -8.8525 -8.8525 -8.7118 -8.7118 -8.4203 -8.4203 -7.7626 -7.7626 -7.4866 -7.4866 3.7097 3.7097 5.1669 5.1669 5.2291 5.2291 5.2947 5.2947 5.4489 5.4489 5.4871 5.4871 5.8221 5.8221 7.0835 7.0835 7.1778 7.1778 10.7241 10.7241 12.6073 12.6073 12.6692 12.6692 13.4380 13.4381 k = 0.0000 0.4079-0.0000 ( 2882 PWs) bands (ev): -26.1802 -26.1802 -9.7528 -9.7528 -8.8519 -8.8519 -8.7078 -8.7078 -8.4036 -8.4036 -7.7621 -7.7621 -7.4797 -7.4797 3.6543 3.6543 5.1677 5.1677 5.2272 5.2272 5.2691 5.2691 5.4241 5.4241 5.4649 5.4649 5.8087 5.8087 7.0806 7.0806 7.1751 7.1751 10.7348 10.7348 12.6725 12.6725 12.7351 12.7351 13.4781 13.4781 k = 0.0000 0.4211-0.0000 ( 2882 PWs) bands (ev): -26.1800 -26.1800 -9.7598 -9.7598 -8.8514 -8.8514 -8.7044 -8.7044 -8.3886 -8.3886 -7.7617 -7.7617 -7.4736 -7.4736 3.6054 3.6054 5.1692 5.1692 5.2258 5.2258 5.2471 5.2471 5.4017 5.4017 5.4450 5.4450 5.7970 5.7970 7.0780 7.0780 7.1729 7.1729 10.7444 10.7444 12.7306 12.7306 12.7939 12.7939 13.5136 13.5136 k = 0.0000 0.4342-0.0000 ( 2882 PWs) bands (ev): -26.1799 -26.1799 -9.7657 -9.7657 -8.8510 -8.8510 -8.7017 -8.7017 -8.3756 -8.3756 -7.7613 -7.7613 -7.4685 -7.4685 3.5632 3.5632 5.1713 5.1713 5.2250 5.2250 5.2286 5.2286 5.3819 5.3819 5.4278 5.4278 5.7869 5.7869 7.0759 7.0759 7.1709 7.1709 10.7527 10.7527 12.7811 12.7811 12.8451 12.8451 13.5444 13.5445 k = 0.0000 0.4474-0.0000 ( 2878 PWs) bands (ev): -26.1797 -26.1797 -9.7706 -9.7706 -8.8506 -8.8506 -8.6994 -8.6994 -8.3647 -8.3647 -7.7610 -7.7610 -7.4642 -7.4642 3.5283 3.5283 5.1737 5.1737 5.2136 5.2136 5.2247 5.2247 5.3649 5.3649 5.4132 5.4132 5.7786 5.7786 7.0742 7.0742 7.1694 7.1694 10.7596 10.7596 12.8234 12.8234 12.8879 12.8879 13.5701 13.5701 k = 0.0000 0.4605-0.0000 ( 2886 PWs) bands (ev): -26.1796 -26.1796 -9.7744 -9.7744 -8.8504 -8.8504 -8.6977 -8.6977 -8.3560 -8.3560 -7.7608 -7.7608 -7.4609 -7.4609 3.5008 3.5008 5.1762 5.1762 5.2019 5.2019 5.2247 5.2247 5.3509 5.3509 5.4016 5.4016 5.7722 5.7722 7.0728 7.0728 7.1681 7.1681 10.7651 10.7651 12.8570 12.8570 12.9219 12.9219 13.5904 13.5904 k = 0.0000 0.4737-0.0000 ( 2878 PWs) bands (ev): -26.1795 -26.1795 -9.7771 -9.7771 -8.8502 -8.8502 -8.6965 -8.6965 -8.3498 -8.3498 -7.7606 -7.7606 -7.4585 -7.4585 3.4810 3.4810 5.1785 5.1785 5.1935 5.1935 5.2249 5.2249 5.3405 5.3405 5.3931 5.3931 5.7675 5.7675 7.0719 7.0719 7.1673 7.1673 10.7690 10.7690 12.8813 12.8813 12.9465 12.9465 13.6050 13.6050 k = 0.0000 0.4868-0.0000 ( 2874 PWs) bands (ev): -26.1795 -26.1795 -9.7788 -9.7788 -8.8501 -8.8501 -8.6958 -8.6958 -8.3460 -8.3460 -7.7605 -7.7605 -7.4570 -7.4570 3.4691 3.4691 5.1802 5.1802 5.1884 5.1884 5.2251 5.2251 5.3341 5.3341 5.3879 5.3879 5.7647 5.7647 7.0713 7.0713 7.1667 7.1667 10.7714 10.7714 12.8960 12.8960 12.9615 12.9615 13.6139 13.6139 k = 0.0000 0.5000-0.0000 ( 2874 PWs) bands (ev): -26.1795 -26.1795 -9.7793 -9.7793 -8.8500 -8.8500 -8.6955 -8.6955 -8.3447 -8.3447 -7.7605 -7.7605 -7.4566 -7.4566 3.4651 3.4651 5.1809 5.1809 5.1866 5.1866 5.2251 5.2251 5.3319 5.3319 5.3861 5.3861 5.7638 5.7638 7.0711 7.0711 7.1666 7.1666 10.7722 10.7722 12.9009 12.9009 12.9665 12.9665 13.6169 13.6169 k = 0.0000 0.5000-0.0000 ( 2874 PWs) bands (ev): -26.1795 -26.1795 -9.7793 -9.7793 -8.8500 -8.8500 -8.6955 -8.6955 -8.3447 -8.3447 -7.7605 -7.7605 -7.4566 -7.4566 3.4651 3.4651 5.1809 5.1809 5.1866 5.1866 5.2251 5.2251 5.3319 5.3319 5.3861 5.3861 5.7638 5.7638 7.0711 7.0711 7.1666 7.1666 10.7722 10.7722 12.9009 12.9009 12.9665 12.9665 13.6169 13.6169 k = 0.0132 0.5000-0.0000 ( 2874 PWs) bands (ev): -26.1795 -26.1795 -9.7786 -9.7786 -8.8496 -8.8496 -8.6963 -8.6963 -8.3445 -8.3445 -7.7599 -7.7599 -7.4567 -7.4567 3.4651 3.4651 5.1211 5.1211 5.2032 5.2032 5.2605 5.2605 5.3326 5.3326 5.3853 5.3853 5.7701 5.7701 7.0673 7.0673 7.1627 7.1627 10.7764 10.7764 12.9007 12.9007 12.9662 12.9662 13.6200 13.6200 k = 0.0263 0.5000-0.0000 ( 2884 PWs) bands (ev): -26.1794 -26.1794 -9.7764 -9.7764 -8.8484 -8.8484 -8.6986 -8.6986 -8.3441 -8.3441 -7.7582 -7.7582 -7.4571 -7.4571 3.4650 3.4650 5.0486 5.0486 5.2027 5.2027 5.3035 5.3035 5.3410 5.3410 5.3828 5.3828 5.7890 5.7890 7.0554 7.0554 7.1517 7.1517 10.7890 10.7890 12.9002 12.9002 12.9655 12.9655 13.6294 13.6294 k = 0.0395 0.5000-0.0000 ( 2884 PWs) bands (ev): -26.1794 -26.1794 -9.7727 -9.7727 -8.8464 -8.8464 -8.7023 -8.7023 -8.3434 -8.3434 -7.7555 -7.7555 -7.4577 -7.4577 3.4649 3.4649 4.9721 4.9721 5.1999 5.1999 5.3136 5.3136 5.3737 5.3737 5.3794 5.3794 5.8203 5.8203 7.0339 7.0339 7.1356 7.1356 10.8098 10.8098 12.8995 12.8995 12.9646 12.9646 13.6447 13.6447 k = 0.0526 0.5000-0.0000 ( 2880 PWs) bands (ev): -26.1793 -26.1793 -9.7675 -9.7675 -8.8437 -8.8437 -8.7074 -8.7074 -8.3424 -8.3424 -7.7516 -7.7516 -7.4586 -7.4586 3.4647 3.4647 4.8935 4.8935 5.1956 5.1956 5.3102 5.3102 5.3721 5.3721 5.4123 5.4123 5.8629 5.8629 7.0014 7.0014 7.1169 7.1169 10.8387 10.8387 12.8988 12.8988 12.9636 12.9636 13.6657 13.6657 k = 0.0658 0.5000-0.0000 ( 2880 PWs) bands (ev): -26.1791 -26.1791 -9.7610 -9.7610 -8.8404 -8.8404 -8.7136 -8.7136 -8.3412 -8.3412 -7.7469 -7.7469 -7.4597 -7.4597 3.4644 3.4644 4.8135 4.8135 5.1900 5.1900 5.3031 5.3031 5.3641 5.3641 5.4445 5.4445 5.9149 5.9149 6.9574 6.9574 7.0973 7.0973 10.8752 10.8752 12.8982 12.8982 12.9627 12.9627 13.6920 13.6920 k = 0.0789 0.5000-0.0000 ( 2880 PWs) bands (ev): -26.1790 -26.1790 -9.7530 -9.7530 -8.8366 -8.8366 -8.7208 -8.7208 -8.3397 -8.3397 -7.7412 -7.7412 -7.4610 -7.4610 3.4641 3.4641 4.7330 4.7330 5.1833 5.1833 5.2933 5.2933 5.3541 5.3541 5.4716 5.4716 5.9741 5.9741 6.9030 6.9030 7.0771 7.0771 10.9190 10.9190 12.8982 12.8982 12.9622 12.9622 13.7231 13.7231 k = 0.0921 0.5000-0.0000 ( 2880 PWs) bands (ev): -26.1788 -26.1788 -9.7437 -9.7437 -8.8327 -8.8327 -8.7287 -8.7287 -8.3381 -8.3381 -7.7346 -7.7346 -7.4623 -7.4623 3.4638 3.4638 4.6525 4.6525 5.1755 5.1755 5.2808 5.2808 5.3419 5.3419 5.4951 5.4951 6.0382 6.0382 6.8400 6.8400 7.0564 7.0564 10.9696 10.9696 12.8989 12.8989 12.9624 12.9624 13.7588 13.7588 k = 0.1053 0.5000-0.0000 ( 2882 PWs) bands (ev): -26.1787 -26.1787 -9.7332 -9.7332 -8.8288 -8.8288 -8.7369 -8.7369 -8.3364 -8.3364 -7.7274 -7.7274 -7.4638 -7.4638 3.4634 3.4634 4.5723 4.5723 5.1667 5.1667 5.2651 5.2651 5.3278 5.3278 5.5162 5.5162 6.1052 6.1052 6.7706 6.7706 7.0349 7.0349 11.0264 11.0264 12.9005 12.9005 12.9634 12.9634 13.7986 13.7986 k = 0.1184 0.5000-0.0000 ( 2884 PWs) bands (ev): -26.1785 -26.1785 -9.7213 -9.7213 -8.8256 -8.8256 -8.7447 -8.7447 -8.3345 -8.3345 -7.7195 -7.7195 -7.4653 -7.4653 3.4630 3.4630 4.4927 4.4927 5.1569 5.1569 5.2455 5.2455 5.3117 5.3117 5.5358 5.5358 6.1737 6.1737 6.6968 6.6968 7.0128 7.0128 11.0891 11.0891 12.9030 12.9030 12.9657 12.9657 13.8425 13.8425 k = 0.1316 0.5000-0.0000 ( 2880 PWs) bands (ev): -26.1782 -26.1782 -9.7083 -9.7083 -8.8239 -8.8239 -8.7514 -8.7514 -8.3324 -8.3324 -7.7111 -7.7111 -7.4667 -7.4667 3.4626 3.4626 4.4142 4.4142 5.1462 5.1462 5.2210 5.2210 5.2942 5.2942 5.5546 5.5546 6.2426 6.2426 6.6206 6.6206 6.9902 6.9902 11.1570 11.1570 12.9064 12.9064 12.9697 12.9697 13.8903 13.8903 k = 0.1447 0.5000-0.0000 ( 2880 PWs) bands (ev): -26.1780 -26.1780 -9.6942 -9.6942 -8.8247 -8.8247 -8.7558 -8.7558 -8.3301 -8.3301 -7.7023 -7.7023 -7.4681 -7.4681 3.4621 3.4621 4.3369 4.3369 5.1346 5.1346 5.1904 5.1904 5.2757 5.2757 5.5732 5.5732 6.3110 6.3110 6.5442 6.5442 6.9673 6.9673 11.2295 11.2295 12.9103 12.9103 12.9761 12.9761 13.9419 13.9419 k = 0.1579 0.5000-0.0000 ( 2888 PWs) bands (ev): -26.1777 -26.1777 -9.6790 -9.6790 -8.8289 -8.8289 -8.7572 -8.7572 -8.3277 -8.3277 -7.6933 -7.6933 -7.4692 -7.4692 3.4616 3.4616 4.2610 4.2610 5.1224 5.1224 5.1527 5.1527 5.2565 5.2565 5.5916 5.5916 6.3783 6.3783 6.4695 6.4695 6.9442 6.9442 11.3060 11.3060 12.9143 12.9143 12.9855 12.9855 13.9973 13.9973 k = 0.1711 0.5000-0.0000 ( 2880 PWs) bands (ev): -26.1775 -26.1775 -9.6629 -9.6629 -8.8362 -8.8362 -8.7558 -8.7558 -8.3250 -8.3250 -7.6840 -7.6840 -7.4701 -7.4701 3.4611 3.4611 4.1868 4.1868 5.1060 5.1060 5.1106 5.1106 5.2369 5.2369 5.6102 5.6102 6.3982 6.3982 6.4440 6.4440 6.9212 6.9212 11.3860 11.3860 12.9179 12.9179 12.9985 12.9985 14.0565 14.0565 k = 0.1842 0.5000-0.0000 ( 2880 PWs) bands (ev): -26.1772 -26.1772 -9.6459 -9.6459 -8.8460 -8.8460 -8.7523 -8.7523 -8.3220 -8.3220 -7.6747 -7.6747 -7.4707 -7.4707 3.4605 3.4605 4.1144 4.1144 5.0529 5.0529 5.0964 5.0964 5.2169 5.2169 5.6290 5.6290 6.3319 6.3319 6.5078 6.5078 6.8986 6.8986 11.4689 11.4689 12.9209 12.9209 13.0153 13.0153 14.1195 14.1197 k = 0.1974 0.5000-0.0000 ( 2882 PWs) bands (ev): -26.1769 -26.1769 -9.6281 -9.6281 -8.8574 -8.8574 -8.7476 -8.7476 -8.3188 -8.3188 -7.6654 -7.6654 -7.4709 -7.4709 3.4599 3.4599 4.0439 4.0439 4.9906 4.9906 5.0826 5.0826 5.1965 5.1965 5.6479 5.6479 6.2717 6.2717 6.5693 6.5693 6.8765 6.8765 11.5540 11.5540 12.9233 12.9233 13.0359 13.0359 14.1874 14.1880 k = 0.2105 0.5000-0.0000 ( 2878 PWs) bands (ev): -26.1766 -26.1766 -9.6095 -9.6095 -8.8698 -8.8698 -8.7425 -8.7425 -8.3151 -8.3151 -7.6563 -7.6563 -7.4706 -7.4706 3.4593 3.4593 3.9756 3.9756 4.9202 4.9202 5.0685 5.0685 5.1758 5.1758 5.6671 5.6671 6.2182 6.2182 6.6282 6.6282 6.8550 6.8550 11.6409 11.6409 12.9253 12.9253 13.0603 13.0603 14.2445 14.2470 k = 0.2237 0.5000-0.0000 ( 2874 PWs) bands (ev): -26.1763 -26.1763 -9.5904 -9.5904 -8.8827 -8.8827 -8.7374 -8.7374 -8.3111 -8.3111 -7.6474 -7.6474 -7.4698 -7.4698 3.4587 3.4587 3.9094 3.9094 4.8426 4.8426 5.0541 5.0541 5.1548 5.1548 5.6863 5.6863 6.1717 6.1717 6.6844 6.6844 6.8344 6.8344 11.7289 11.7289 12.9269 12.9269 13.0881 13.0881 14.2900 14.2901 k = 0.2368 0.5000-0.0000 ( 2882 PWs) bands (ev): -26.1760 -26.1760 -9.5707 -9.5707 -8.8958 -8.8958 -8.7326 -8.7326 -8.3066 -8.3066 -7.6387 -7.6387 -7.4684 -7.4684 3.4581 3.4581 3.8457 3.8457 4.7588 4.7588 5.0396 5.0396 5.1336 5.1336 5.7057 5.7057 6.1319 6.1319 6.7376 6.7376 6.8148 6.8148 11.8174 11.8174 12.9283 12.9283 13.1190 13.1190 14.3359 14.3360 k = 0.2500 0.5000-0.0000 ( 2886 PWs) bands (ev): -26.1756 -26.1756 -9.5505 -9.5505 -8.9090 -8.9090 -8.7286 -8.7286 -8.3017 -8.3017 -7.6304 -7.6304 -7.4664 -7.4664 3.4575 3.4575 3.7844 3.7844 4.6701 4.6701 5.0252 5.0252 5.1122 5.1122 5.7250 5.7250 6.0984 6.0984 6.7844 6.7844 6.7997 6.7997 11.9060 11.9060 12.9295 12.9295 13.1529 13.1529 14.2932 14.2951 k = 0.2632 0.5000-0.0000 ( 2882 PWs) bands (ev): -26.1753 -26.1753 -9.5300 -9.5300 -8.9221 -8.9221 -8.7254 -8.7254 -8.2963 -8.2963 -7.6225 -7.6225 -7.4638 -7.4638 3.4568 3.4568 3.7256 3.7256 4.5779 4.5779 5.0107 5.0107 5.0909 5.0909 5.7442 5.7442 6.0704 6.0704 6.7767 6.7767 6.8371 6.8371 11.9939 11.9939 12.9306 12.9306 13.1892 13.1892 14.2512 14.2513 k = 0.2763 0.5000-0.0000 ( 2882 PWs) bands (ev): -26.1750 -26.1750 -9.5093 -9.5093 -8.9349 -8.9349 -8.7232 -8.7232 -8.2904 -8.2904 -7.6150 -7.6150 -7.4606 -7.4606 3.4561 3.4561 3.6696 3.6696 4.4836 4.4836 4.9965 4.9965 5.0698 5.0698 5.7631 5.7631 6.0472 6.0472 6.7604 6.7604 6.8812 6.8812 12.0807 12.0807 12.9317 12.9317 13.2277 13.2277 14.2108 14.2108 k = 0.2895 0.5000-0.0000 ( 2882 PWs) bands (ev): -26.1747 -26.1747 -9.4885 -9.4885 -8.9473 -8.9473 -8.7221 -8.7221 -8.2841 -8.2841 -7.6078 -7.6078 -7.4569 -7.4569 3.4553 3.4553 3.6163 3.6163 4.3886 4.3886 4.9825 4.9825 5.0489 5.0489 5.7817 5.7817 6.0283 6.0283 6.7448 6.7448 6.9226 6.9226 12.1659 12.1659 12.9327 12.9327 13.2679 13.2679 14.1721 14.1721 k = 0.3026 0.5000-0.0000 ( 2876 PWs) bands (ev): -26.1744 -26.1744 -9.4677 -9.4677 -8.9594 -8.9594 -8.7222 -8.7222 -8.2775 -8.2775 -7.6010 -7.6010 -7.4527 -7.4527 3.4545 3.4545 3.5658 3.5658 4.2941 4.2941 4.9689 4.9689 5.0285 5.0285 5.7999 5.7999 6.0127 6.0127 6.7303 6.7303 6.9610 6.9610 12.2488 12.2488 12.9337 12.9337 13.3094 13.3094 14.1351 14.1351 k = 0.3158 0.5000-0.0000 ( 2876 PWs) bands (ev): -26.1741 -26.1741 -9.4470 -9.4470 -8.9708 -8.9708 -8.7234 -8.7234 -8.2707 -8.2707 -7.5946 -7.5946 -7.4481 -7.4481 3.4536 3.4536 3.5182 3.5182 4.2013 4.2013 4.9557 4.9557 5.0087 5.0087 5.8176 5.8176 6.0001 6.0001 6.7169 6.7169 6.9964 6.9964 12.3290 12.3290 12.9347 12.9347 13.3516 13.3516 14.0999 14.0999 k = 0.3289 0.5000-0.0000 ( 2872 PWs) bands (ev): -26.1738 -26.1738 -9.4265 -9.4265 -8.9817 -8.9817 -8.7258 -8.7258 -8.2637 -8.2637 -7.5884 -7.5884 -7.4433 -7.4433 3.4525 3.4525 3.4738 3.4738 4.1112 4.1112 4.9430 4.9430 4.9896 4.9896 5.8345 5.8345 5.9899 5.9899 6.7046 6.7046 7.0290 7.0290 12.4060 12.4060 12.9357 12.9357 13.3941 13.3941 14.0668 14.0668 k = 0.3421 0.5000-0.0000 ( 2878 PWs) bands (ev): -26.1735 -26.1735 -9.4064 -9.4064 -8.9920 -8.9920 -8.7292 -8.7292 -8.2567 -8.2567 -7.5826 -7.5826 -7.4382 -7.4382 3.4319 3.4319 3.4518 3.4518 4.0248 4.0248 4.9309 4.9309 4.9714 4.9714 5.8507 5.8507 5.9817 5.9817 6.6933 6.6933 7.0586 7.0586 12.4791 12.4791 12.9366 12.9366 13.4364 13.4364 14.0357 14.0357 k = 0.3553 0.5000-0.0000 ( 2878 PWs) bands (ev): -26.1733 -26.1733 -9.3868 -9.3868 -9.0015 -9.0015 -8.7335 -8.7335 -8.2498 -8.2498 -7.5770 -7.5770 -7.4331 -7.4331 3.3936 3.3936 3.4503 3.4503 3.9428 3.9428 4.9195 4.9195 4.9541 4.9541 5.8661 5.8661 5.9752 5.9752 6.6830 6.6830 7.0855 7.0855 12.5481 12.5481 12.9377 12.9377 13.4779 13.4779 14.0069 14.0069 k = 0.3684 0.5000-0.0000 ( 2878 PWs) bands (ev): -26.1730 -26.1730 -9.3680 -9.3680 -9.0102 -9.0102 -8.7386 -8.7386 -8.2431 -8.2431 -7.5718 -7.5718 -7.4280 -7.4280 3.3583 3.3583 3.4487 3.4487 3.8662 3.8662 4.9089 4.9089 4.9380 4.9380 5.8804 5.8804 5.9699 5.9699 6.6738 6.6738 7.1096 7.1096 12.6124 12.6124 12.9387 12.9387 13.5180 13.5180 13.9802 13.9802 k = 0.3816 0.5000-0.0000 ( 2882 PWs) bands (ev): -26.1728 -26.1728 -9.3500 -9.3500 -9.0181 -9.0181 -8.7443 -8.7443 -8.2367 -8.2367 -7.5668 -7.5668 -7.4231 -7.4231 3.3263 3.3263 3.4466 3.4466 3.7957 3.7957 4.8990 4.8990 4.9231 4.9231 5.8937 5.8937 5.9658 5.9658 6.6655 6.6655 7.1311 7.1311 12.6716 12.6716 12.9398 12.9398 13.5563 13.5563 13.9559 13.9559 k = 0.3947 0.5000-0.0000 ( 2880 PWs) bands (ev): -26.1726 -26.1726 -9.3331 -9.3331 -9.0251 -9.0251 -8.7505 -8.7505 -8.2307 -8.2307 -7.5621 -7.5621 -7.4184 -7.4184 3.2975 3.2975 3.4440 3.4440 3.7319 3.7319 4.8900 4.8900 4.9095 4.9095 5.9059 5.9059 5.9625 5.9625 6.6582 6.6582 7.1501 7.1501 12.7254 12.7254 12.9410 12.9410 13.5921 13.5921 13.9339 13.9339 k = 0.4079 0.5000-0.0000 ( 2882 PWs) bands (ev): -26.1724 -26.1724 -9.3175 -9.3175 -9.0313 -9.0313 -8.7568 -8.7568 -8.2252 -8.2252 -7.5579 -7.5579 -7.4141 -7.4141 3.2720 3.2720 3.4405 3.4405 3.6757 3.6757 4.8819 4.8819 4.8973 4.8973 5.9168 5.9168 5.9600 5.9600 6.6518 6.6518 7.1666 7.1666 12.7731 12.7731 12.9425 12.9425 13.6251 13.6251 13.9144 13.9144 k = 0.4211 0.5000-0.0000 ( 2874 PWs) bands (ev): -26.1723 -26.1723 -9.3033 -9.3033 -9.0366 -9.0366 -8.7631 -8.7631 -8.2204 -8.2204 -7.5540 -7.5540 -7.4101 -7.4101 3.2499 3.2499 3.4358 3.4358 3.6279 3.6279 4.8747 4.8747 4.8866 4.8866 5.9264 5.9264 5.9581 5.9581 6.6464 6.6464 7.1807 7.1807 12.8146 12.8146 12.9443 12.9443 13.6547 13.6547 13.8974 13.8974 k = 0.4342 0.5000-0.0000 ( 2874 PWs) bands (ev): -26.1721 -26.1721 -9.2909 -9.2909 -9.0409 -9.0409 -8.7690 -8.7690 -8.2161 -8.2161 -7.5507 -7.5507 -7.4066 -7.4066 3.2310 3.2310 3.4295 3.4295 3.5890 3.5890 4.8685 4.8685 4.8776 4.8776 5.9346 5.9346 5.9566 5.9566 6.6418 6.6418 7.1926 7.1926 12.8492 12.8492 12.9466 12.9466 13.6805 13.6805 13.8830 13.8830 k = 0.4474 0.5000-0.0000 ( 2874 PWs) bands (ev): -26.1720 -26.1720 -9.2803 -9.2803 -9.0444 -9.0444 -8.7744 -8.7744 -8.2126 -8.2126 -7.5478 -7.5478 -7.4037 -7.4037 3.2156 3.2156 3.4217 3.4217 3.5595 3.5595 4.8632 4.8632 4.8702 4.8702 5.9414 5.9414 5.9556 5.9556 6.6381 6.6381 7.2021 7.2021 12.8763 12.8763 12.9500 12.9500 13.7022 13.7022 13.8711 13.8711 k = 0.4605 0.5000-0.0000 ( 2866 PWs) bands (ev): -26.1719 -26.1719 -9.2719 -9.2719 -9.0470 -9.0470 -8.7789 -8.7789 -8.2099 -8.2099 -7.5455 -7.5455 -7.4014 -7.4014 3.2036 3.2036 3.4130 3.4130 3.5389 3.5389 4.8589 4.8589 4.8647 4.8647 5.9467 5.9467 5.9549 5.9549 6.6352 6.6352 7.2095 7.2095 12.8957 12.8957 12.9545 12.9545 13.7194 13.7194 13.8618 13.8618 k = 0.4737 0.5000-0.0000 ( 2864 PWs) bands (ev): -26.1719 -26.1719 -9.2658 -9.2658 -9.0488 -9.0488 -8.7823 -8.7823 -8.2079 -8.2079 -7.5439 -7.5439 -7.3997 -7.3997 3.1950 3.1950 3.4049 3.4049 3.5260 3.5260 4.8556 4.8556 4.8609 4.8609 5.9503 5.9503 5.9546 5.9546 6.6332 6.6332 7.2148 7.2148 12.9075 12.9075 12.9598 12.9598 13.7318 13.7318 13.8552 13.8552 k = 0.4868 0.5000-0.0000 ( 2864 PWs) bands (ev): -26.1718 -26.1718 -9.2621 -9.2621 -9.0499 -9.0499 -8.7845 -8.7845 -8.2066 -8.2066 -7.5429 -7.5429 -7.3986 -7.3986 3.1899 3.1899 3.3992 3.3992 3.5190 3.5190 4.8535 4.8535 4.8586 4.8586 5.9520 5.9520 5.9549 5.9549 6.6320 6.6320 7.2179 7.2179 12.9135 12.9135 12.9641 12.9641 13.7394 13.7394 13.8512 13.8512 k = 0.5000 0.5000-0.0000 ( 2864 PWs) bands (ev): -26.1718 -26.1718 -9.2608 -9.2608 -9.0503 -9.0503 -8.7852 -8.7852 -8.2062 -8.2062 -7.5425 -7.5425 -7.3983 -7.3983 3.1881 3.1881 3.3971 3.3971 3.5168 3.5168 4.8528 4.8528 4.8579 4.8579 5.9524 5.9524 5.9552 5.9552 6.6315 6.6315 7.2189 7.2189 12.9153 12.9153 12.9658 12.9658 13.7419 13.7419 13.8498 13.8498 k = 0.5000 0.5000-0.0000 ( 2864 PWs) bands (ev): -26.1718 -26.1718 -9.2608 -9.2608 -9.0503 -9.0503 -8.7852 -8.7852 -8.2062 -8.2062 -7.5425 -7.5425 -7.3983 -7.3983 3.1881 3.1881 3.3971 3.3971 3.5168 3.5168 4.8528 4.8528 4.8579 4.8579 5.9524 5.9524 5.9552 5.9552 6.6315 6.6315 7.2189 7.2189 12.9153 12.9153 12.9658 12.9658 13.7419 13.7419 13.8498 13.8498 k = 0.4907 0.4907-0.0000 ( 2864 PWs) bands (ev): -26.1718 -26.1718 -9.2620 -9.2620 -9.0499 -9.0499 -8.7845 -8.7845 -8.2066 -8.2066 -7.5429 -7.5429 -7.3986 -7.3986 3.1898 3.1898 3.3992 3.3992 3.5190 3.5190 4.8535 4.8535 4.8586 4.8586 5.9520 5.9520 5.9549 5.9549 6.6320 6.6320 7.2179 7.2179 12.9136 12.9136 12.9641 12.9641 13.7394 13.7394 13.8512 13.8512 k = 0.4815 0.4815-0.0000 ( 2864 PWs) bands (ev): -26.1718 -26.1718 -9.2657 -9.2657 -9.0489 -9.0489 -8.7823 -8.7823 -8.2078 -8.2078 -7.5439 -7.5439 -7.3996 -7.3996 3.1949 3.1949 3.4054 3.4054 3.5253 3.5253 4.8555 4.8555 4.8609 4.8609 5.9501 5.9501 5.9549 5.9549 6.6332 6.6332 7.2148 7.2148 12.9085 12.9085 12.9590 12.9590 13.7315 13.7315 13.8554 13.8554 k = 0.4722 0.4722-0.0000 ( 2870 PWs) bands (ev): -26.1719 -26.1719 -9.2716 -9.2716 -9.0474 -9.0474 -8.7789 -8.7789 -8.2099 -8.2099 -7.5455 -7.5455 -7.4013 -7.4013 3.2034 3.2034 3.4158 3.4158 3.5359 3.5359 4.8585 4.8585 4.8649 4.8649 5.9462 5.9462 5.9555 5.9555 6.6352 6.6352 7.2097 7.2097 12.8999 12.8999 12.9505 12.9505 13.7179 13.7179 13.8631 13.8631 k = 0.4630 0.4630-0.0000 ( 2874 PWs) bands (ev): -26.1720 -26.1720 -9.2795 -9.2795 -9.0454 -9.0454 -8.7742 -8.7742 -8.2127 -8.2127 -7.5478 -7.5478 -7.4037 -7.4037 3.2152 3.2152 3.4302 3.4302 3.5508 3.5508 4.8624 4.8624 4.8710 4.8710 5.9407 5.9407 5.9566 5.9566 6.6380 6.6380 7.2026 7.2026 12.8878 12.8878 12.9385 12.9385 13.6980 13.6980 13.8743 13.8743 k = 0.4537 0.4537-0.0000 ( 2882 PWs) bands (ev): -26.1721 -26.1721 -9.2890 -9.2890 -9.0431 -9.0431 -8.7685 -8.7685 -8.2163 -8.2163 -7.5507 -7.5507 -7.4067 -7.4067 3.2303 3.2303 3.4487 3.4487 3.5699 3.5699 4.8670 4.8670 4.8790 4.8790 5.9338 5.9338 5.9580 5.9580 6.6416 6.6416 7.1935 7.1935 12.8723 12.8723 12.9232 12.9232 13.6719 13.6719 13.8891 13.8891 k = 0.4444 0.4444-0.0000 ( 2884 PWs) bands (ev): -26.1723 -26.1723 -9.2999 -9.2999 -9.0407 -9.0407 -8.7620 -8.7620 -8.2208 -8.2208 -7.5541 -7.5541 -7.4103 -7.4103 3.2485 3.2485 3.4712 3.4712 3.5932 3.5932 4.8725 4.8725 4.8889 4.8889 5.9256 5.9256 5.9599 5.9599 6.6460 6.6460 7.1825 7.1825 12.8533 12.8533 12.9045 12.9045 13.6398 13.6398 13.9071 13.9071 k = 0.4352 0.4352-0.0000 ( 2886 PWs) bands (ev): -26.1724 -26.1724 -9.3119 -9.3119 -9.0382 -9.0382 -8.7549 -8.7549 -8.2261 -8.2261 -7.5581 -7.5581 -7.4145 -7.4145 3.2699 3.2699 3.4976 3.4976 3.6208 3.6208 4.8788 4.8788 4.9007 4.9007 5.9164 5.9164 5.9622 5.9622 6.6513 6.6513 7.1697 7.1697 12.8307 12.8307 12.8823 12.8823 13.6020 13.6020 13.9276 13.9276 k = 0.4259 0.4259-0.0000 ( 2884 PWs) bands (ev): -26.1726 -26.1726 -9.3247 -9.3247 -9.0357 -9.0357 -8.7474 -8.7474 -8.2322 -8.2322 -7.5626 -7.5626 -7.4192 -7.4192 3.2943 3.2943 3.5278 3.5278 3.6525 3.6525 4.8859 4.8859 4.9144 4.9144 5.9063 5.9063 5.9649 5.9649 6.6573 6.6573 7.1551 7.1551 12.8046 12.8046 12.8567 12.8567 13.5588 13.5588 13.9501 13.9501 k = 0.4167 0.4167-0.0000 ( 2882 PWs) bands (ev): -26.1728 -26.1728 -9.3380 -9.3380 -9.0332 -9.0332 -8.7398 -8.7398 -8.2391 -8.2391 -7.5675 -7.5675 -7.4244 -7.4244 3.3216 3.3216 3.5618 3.5618 3.6884 3.6884 4.8939 4.8939 4.9299 4.9299 5.8957 5.8957 5.9680 5.9680 6.6642 6.6642 7.1388 7.1388 12.7751 12.7751 12.8275 12.8275 13.5105 13.5105 13.9737 13.9737 k = 0.4074 0.4074-0.0000 ( 2878 PWs) bands (ev): -26.1731 -26.1731 -9.3516 -9.3516 -9.0308 -9.0308 -8.7321 -8.7321 -8.2470 -8.2470 -7.5727 -7.5727 -7.4300 -7.4300 3.3517 3.3517 3.5995 3.5995 3.7283 3.7283 4.9026 4.9026 4.9471 4.9471 5.8847 5.8847 5.9715 5.9715 6.6718 6.6718 7.1210 7.1210 12.7421 12.7421 12.7949 12.7949 13.4576 13.4576 13.9977 13.9977 k = 0.3981 0.3981-0.0000 ( 2878 PWs) bands (ev): -26.1733 -26.1733 -9.3654 -9.3654 -9.0285 -9.0285 -8.7248 -8.7248 -8.2556 -8.2556 -7.5783 -7.5783 -7.4361 -7.4361 3.3845 3.3845 3.6407 3.6407 3.7723 3.7723 4.9121 4.9121 4.9661 4.9661 5.8737 5.8737 5.9755 5.9755 6.6803 6.6803 7.1017 7.1017 12.7056 12.7056 12.7587 12.7587 13.4004 13.4004 14.0212 14.0212 k = 0.3889 0.3889-0.0000 ( 2882 PWs) bands (ev): -26.1736 -26.1736 -9.3792 -9.3792 -9.0262 -9.0262 -8.7178 -8.7178 -8.2651 -8.2651 -7.5842 -7.5842 -7.4425 -7.4425 3.4200 3.4200 3.6853 3.6853 3.8201 3.8201 4.9223 4.9223 4.9869 4.9869 5.8629 5.8629 5.9801 5.9801 6.6895 6.6895 7.0811 7.0811 12.6658 12.6658 12.7190 12.7190 13.3392 13.3392 14.0430 14.0430 k = 0.3796 0.3796-0.0000 ( 2882 PWs) bands (ev): -26.1739 -26.1739 -9.3927 -9.3927 -9.0240 -9.0240 -8.7114 -8.7114 -8.2754 -8.2754 -7.5904 -7.5904 -7.4492 -7.4492 3.4579 3.4579 3.7332 3.7332 3.8718 3.8718 4.9331 4.9331 5.0093 5.0093 5.8526 5.8526 5.9852 5.9852 6.6996 6.6996 7.0593 7.0593 12.6227 12.6227 12.6757 12.6757 13.2745 13.2745 14.0621 14.0621 k = 0.3704 0.3704-0.0000 ( 2874 PWs) bands (ev): -26.1742 -26.1742 -9.4060 -9.4060 -9.0219 -9.0219 -8.7057 -8.7057 -8.2865 -8.2865 -7.5967 -7.5967 -7.4562 -7.4562 3.4982 3.4982 3.7841 3.7841 3.9271 3.9271 4.9445 4.9445 5.0334 5.0334 5.8431 5.8431 5.9909 5.9909 6.7104 6.7104 7.0364 7.0364 12.5764 12.5764 12.6290 12.6290 13.2066 13.2066 14.0773 14.0773 k = 0.3611 0.3611-0.0000 ( 2882 PWs) bands (ev): -26.1746 -26.1746 -9.4188 -9.4188 -9.0199 -9.0199 -8.7008 -8.7008 -8.2983 -8.2983 -7.6033 -7.6033 -7.4634 -7.4634 3.5409 3.5409 3.8380 3.8380 3.9859 3.9859 4.9565 4.9565 5.0591 5.0591 5.8347 5.8347 5.9972 5.9972 6.7221 6.7221 7.0125 7.0125 12.5270 12.5270 12.5789 12.5789 13.1358 13.1358 14.0874 14.0874 k = 0.3519 0.3519-0.0000 ( 2880 PWs) bands (ev): -26.1750 -26.1750 -9.4312 -9.4312 -9.0179 -9.0179 -8.6969 -8.6969 -8.3109 -8.3109 -7.6099 -7.6099 -7.4708 -7.4708 3.5857 3.5857 3.8946 3.8946 4.0480 4.0480 4.9690 4.9690 5.0865 5.0865 5.8278 5.8278 6.0043 6.0043 6.7345 6.7345 6.9879 6.9879 12.4744 12.4744 12.5256 12.5256 13.0624 13.0624 14.0912 14.0912 k = 0.3426 0.3426-0.0000 ( 2896 PWs) bands (ev): -26.1754 -26.1754 -9.4429 -9.4429 -9.0159 -9.0159 -8.6940 -8.6940 -8.3242 -8.3242 -7.6167 -7.6167 -7.4784 -7.4784 3.6327 3.6327 3.9538 3.9538 4.1132 4.1132 4.9819 4.9819 5.1154 5.1154 5.8226 5.8226 6.0121 6.0121 6.7476 6.7476 6.9626 6.9626 12.4187 12.4187 12.4693 12.4693 12.9868 12.9868 14.0877 14.0877 k = 0.3333 0.3333-0.0000 ( 2904 PWs) bands (ev): -26.1758 -26.1758 -9.4540 -9.4540 -9.0140 -9.0140 -8.6921 -8.6921 -8.3380 -8.3380 -7.6236 -7.6236 -7.4861 -7.4861 3.6816 3.6816 4.0153 4.0153 4.1813 4.1813 4.9952 4.9952 5.1459 5.1459 5.8194 5.8194 6.0208 6.0208 6.7615 6.7615 6.9368 6.9368 12.3600 12.3600 12.4103 12.4103 12.9092 12.9092 14.0759 14.0759 k = 0.3241 0.3241-0.0000 ( 2890 PWs) bands (ev): -26.1762 -26.1762 -9.4644 -9.4644 -9.0120 -9.0120 -8.6913 -8.6913 -8.3525 -8.3525 -7.6305 -7.6305 -7.4940 -7.4940 3.7324 3.7324 4.0788 4.0788 4.2521 4.2521 5.0089 5.0089 5.1778 5.1778 5.8186 5.8186 6.0304 6.0304 6.7762 6.7762 6.9107 6.9107 12.2984 12.2984 12.3488 12.3488 12.8300 12.8300 14.0554 14.0554 k = 0.3148 0.3148-0.0000 ( 2886 PWs) bands (ev): -26.1766 -26.1766 -9.4739 -9.4739 -9.0102 -9.0102 -8.6917 -8.6917 -8.3674 -8.3674 -7.6374 -7.6374 -7.5019 -7.5019 3.7850 3.7850 4.1441 4.1441 4.3253 4.3253 5.0228 5.0228 5.2112 5.2112 5.8204 5.8204 6.0409 6.0409 6.7915 6.7915 6.8845 6.8845 12.2340 12.2340 12.2853 12.2853 12.7494 12.7494 14.0258 14.0258 k = 0.3056 0.3056-0.0000 ( 2882 PWs) bands (ev): -26.1770 -26.1770 -9.4827 -9.4827 -9.0083 -9.0083 -8.6933 -8.6933 -8.3828 -8.3828 -7.6444 -7.6444 -7.5100 -7.5100 3.8392 3.8392 4.2109 4.2109 4.4007 4.4007 5.0370 5.0370 5.2460 5.2460 5.8251 5.8251 6.0526 6.0526 6.8074 6.8074 6.8583 6.8583 12.1668 12.1668 12.2199 12.2199 12.6677 12.6677 13.9872 13.9872 k = 0.2963 0.2963-0.0000 ( 2886 PWs) bands (ev): -26.1775 -26.1775 -9.4906 -9.4906 -9.0065 -9.0065 -8.6960 -8.6960 -8.3985 -8.3985 -7.6514 -7.6514 -7.5182 -7.5182 3.8948 3.8948 4.2788 4.2788 4.4779 4.4779 5.0513 5.0513 5.2820 5.2820 5.8330 5.8330 6.0655 6.0655 6.8225 6.8225 6.8338 6.8338 12.0971 12.0971 12.1530 12.1530 12.5850 12.5850 13.9403 13.9403 k = 0.2870 0.2870-0.0000 ( 2890 PWs) bands (ev): -26.1779 -26.1779 -9.4976 -9.4976 -9.0047 -9.0047 -8.6998 -8.6998 -8.4145 -8.4145 -7.6583 -7.6583 -7.5265 -7.5265 3.9518 3.9518 4.3475 4.3475 4.5567 4.5567 5.0658 5.0658 5.3194 5.3194 5.8443 5.8443 6.0798 6.0798 6.8055 6.8055 6.8424 6.8424 12.0252 12.0252 12.0847 12.0847 12.5015 12.5015 13.8858 13.8858 k = 0.2778 0.2778-0.0000 ( 2890 PWs) bands (ev): -26.1784 -26.1784 -9.5037 -9.5037 -9.0029 -9.0029 -8.7046 -8.7046 -8.4307 -8.4307 -7.6652 -7.6652 -7.5350 -7.5350 4.0100 4.0100 4.4166 4.4166 4.6367 4.6367 5.0803 5.0803 5.3579 5.3579 5.8594 5.8594 6.0955 6.0955 6.7805 6.7805 6.8601 6.8601 11.9515 11.9515 12.0151 12.0151 12.4175 12.4175 13.8244 13.8244 k = 0.2685 0.2685-0.0000 ( 2894 PWs) bands (ev): -26.1789 -26.1789 -9.5089 -9.5089 -9.0011 -9.0011 -8.7105 -8.7105 -8.4471 -8.4471 -7.6721 -7.6721 -7.5436 -7.5436 4.0691 4.0691 4.4857 4.4857 4.7176 4.7176 5.0949 5.0949 5.3976 5.3976 5.8784 5.8784 6.1129 6.1129 6.7561 6.7561 6.8786 6.8786 11.8763 11.8763 11.9446 11.9446 12.3331 12.3331 13.7572 13.7572 k = 0.2593 0.2593-0.0000 ( 2884 PWs) bands (ev): -26.1794 -26.1794 -9.5132 -9.5132 -8.9994 -8.9994 -8.7173 -8.7173 -8.4636 -8.4636 -7.6789 -7.6789 -7.5523 -7.5523 4.1291 4.1291 4.5543 4.5543 4.7991 4.7991 5.1095 5.1095 5.4383 5.4383 5.9017 5.9017 6.1320 6.1320 6.7325 6.7325 6.8977 6.8977 11.8000 11.8000 11.8730 11.8730 12.2484 12.2484 13.6850 13.6850 k = 0.2500 0.2500-0.0000 ( 2880 PWs) bands (ev): -26.1799 -26.1799 -9.5166 -9.5166 -8.9977 -8.9977 -8.7250 -8.7250 -8.4802 -8.4802 -7.6856 -7.6856 -7.5613 -7.5613 4.1898 4.1898 4.6220 4.6220 4.8808 4.8808 5.1241 5.1241 5.4800 5.4800 5.9293 5.9293 6.1530 6.1530 6.7102 6.7102 6.9172 6.9172 11.7230 11.7230 11.8008 11.8008 12.1635 12.1635 13.6088 13.6088 k = 0.2407 0.2407-0.0000 ( 2881 PWs) bands (ev): -26.1803 -26.1803 -9.5190 -9.5190 -8.9961 -8.9961 -8.7334 -8.7334 -8.4967 -8.4967 -7.6921 -7.6921 -7.5705 -7.5705 4.2508 4.2508 4.6882 4.6882 4.9624 4.9624 5.1388 5.1388 5.5225 5.5225 5.9614 5.9614 6.1759 6.1759 6.6893 6.6893 6.9372 6.9372 11.6456 11.6456 11.7279 11.7279 12.0785 12.0785 13.5291 13.5291 k = 0.2315 0.2315-0.0000 ( 2889 PWs) bands (ev): -26.1808 -26.1808 -9.5206 -9.5206 -8.9946 -8.9946 -8.7423 -8.7423 -8.5133 -8.5133 -7.6985 -7.6985 -7.5799 -7.5799 4.3121 4.3121 4.7523 4.7523 5.0433 5.0433 5.1536 5.1536 5.5658 5.5658 5.9982 5.9982 6.2008 6.2008 6.6703 6.6703 6.9576 6.9576 11.5682 11.5682 11.6545 11.6545 11.9936 11.9936 13.4469 13.4469 k = 0.2222 0.2222-0.0000 ( 2885 PWs) bands (ev): -26.1813 -26.1813 -9.5213 -9.5213 -8.9931 -8.9931 -8.7518 -8.7518 -8.5299 -8.5299 -7.7047 -7.7047 -7.5895 -7.5895 4.3734 4.3734 4.8139 4.8139 5.1222 5.1222 5.1696 5.1696 5.6097 5.6097 6.0398 6.0398 6.2275 6.2275 6.6535 6.6535 6.9783 6.9783 11.4911 11.4911 11.5809 11.5809 11.9088 11.9088 13.3625 13.3625 k = 0.2130 0.2130-0.0000 ( 2891 PWs) bands (ev): -26.1818 -26.1818 -9.5213 -9.5213 -8.9917 -8.9917 -8.7616 -8.7616 -8.5464 -8.5464 -7.7108 -7.7108 -7.5994 -7.5994 4.4344 4.4344 4.8725 4.8725 5.1764 5.1764 5.2094 5.2094 5.6542 5.6542 6.0860 6.0860 6.2559 6.2559 6.6396 6.6396 6.9993 6.9993 11.4147 11.4147 11.5072 11.5072 11.8241 11.8241 13.2765 13.2765 k = 0.2037 0.2037-0.0000 ( 2889 PWs) bands (ev): -26.1823 -26.1823 -9.5204 -9.5204 -8.9904 -8.9904 -8.7715 -8.7715 -8.5629 -8.5629 -7.7167 -7.7167 -7.6094 -7.6094 4.4950 4.4950 4.9275 4.9275 5.1936 5.1936 5.2848 5.2848 5.6991 5.6991 6.1367 6.1367 6.2852 6.2852 6.6294 6.6294 7.0205 7.0205 11.3392 11.3392 11.4337 11.4337 11.7397 11.7397 13.1894 13.1894 k = 0.1944 0.1944-0.0000 ( 2889 PWs) bands (ev): -26.1828 -26.1828 -9.5187 -9.5187 -8.9892 -8.9892 -8.7815 -8.7815 -8.5793 -8.5793 -7.7223 -7.7223 -7.6197 -7.6197 4.5549 4.5549 4.9784 4.9784 5.2084 5.2084 5.3613 5.3613 5.7442 5.7442 6.1918 6.1918 6.3144 6.3144 6.6242 6.6242 7.0418 7.0418 11.2649 11.2649 11.3605 11.3605 11.6555 11.6555 13.1016 13.1016 k = 0.1852 0.1852-0.0000 ( 2889 PWs) bands (ev): -26.1832 -26.1832 -9.5164 -9.5164 -8.9881 -8.9881 -8.7913 -8.7913 -8.5957 -8.5957 -7.7277 -7.7277 -7.6302 -7.6302 4.6138 4.6138 5.0251 5.0251 5.2228 5.2228 5.4368 5.4368 5.7895 5.7895 6.2508 6.2508 6.3419 6.3419 6.6255 6.6255 7.0631 7.0631 11.1921 11.1921 11.2879 11.2879 11.5716 11.5716 13.0135 13.0135 k = 0.1759 0.1759-0.0000 ( 2901 PWs) bands (ev): -26.1837 -26.1837 -9.5135 -9.5135 -8.9870 -8.9870 -8.8009 -8.8009 -8.6121 -8.6121 -7.7329 -7.7329 -7.6407 -7.6407 4.6715 4.6715 5.0671 5.0671 5.2372 5.2372 5.5108 5.5108 5.8347 5.8347 6.3132 6.3132 6.3660 6.3660 6.6353 6.6353 7.0845 7.0845 11.1211 11.1211 11.2162 11.2162 11.4882 11.4882 12.9256 12.9256 k = 0.1667 0.1667-0.0000 ( 2891 PWs) bands (ev): -26.1842 -26.1842 -9.5100 -9.5100 -8.9861 -8.9861 -8.8100 -8.8100 -8.6284 -8.6284 -7.7378 -7.7378 -7.6514 -7.6514 4.7277 4.7277 5.1045 5.1045 5.2515 5.2515 5.5833 5.5833 5.8797 5.8797 6.3743 6.3743 6.3889 6.3889 6.6551 6.6551 7.1057 7.1057 11.0519 11.0519 11.1455 11.1455 11.4053 11.4053 12.8381 12.8381 k = 0.1574 0.1574-0.0000 ( 2893 PWs) bands (ev): -26.1846 -26.1846 -9.5060 -9.5060 -8.9852 -8.9852 -8.8187 -8.8187 -8.6448 -8.6448 -7.7425 -7.7425 -7.6621 -7.6621 4.7823 4.7823 5.1372 5.1372 5.2660 5.2660 5.6542 5.6542 5.9243 5.9243 6.3944 6.3944 6.4492 6.4492 6.6852 6.6852 7.1267 7.1267 10.9850 10.9850 11.0762 11.0762 11.3231 11.3231 12.7515 12.7515 k = 0.1481 0.1481-0.0000 ( 2893 PWs) bands (ev): -26.1850 -26.1850 -9.5016 -9.5016 -8.9843 -8.9843 -8.8268 -8.8268 -8.6610 -8.6610 -7.7469 -7.7469 -7.6728 -7.6728 4.8348 4.8348 5.1656 5.1656 5.2803 5.2803 5.7234 5.7234 5.9683 5.9683 6.4018 6.4018 6.5188 6.5188 6.7242 6.7242 7.1474 7.1474 10.9204 10.9204 11.0085 11.0085 11.2417 11.2417 12.6662 12.6662 k = 0.1389 0.1389-0.0000 ( 2891 PWs) bands (ev): -26.1854 -26.1854 -9.4968 -9.4968 -8.9834 -8.9834 -8.8341 -8.8341 -8.6772 -8.6772 -7.7510 -7.7510 -7.6834 -7.6834 4.8851 4.8851 5.1902 5.1902 5.2944 5.2944 5.7908 5.7908 6.0115 6.0115 6.4050 6.4050 6.5898 6.5898 6.7701 6.7701 7.1678 7.1678 10.8585 10.8585 10.9427 10.9427 11.1613 11.1613 12.5826 12.5826 k = 0.1296 0.1296-0.0000 ( 2887 PWs) bands (ev): -26.1858 -26.1858 -9.4919 -9.4919 -8.9825 -8.9825 -8.8408 -8.8408 -8.6934 -8.6934 -7.7549 -7.7549 -7.6939 -7.6939 4.9327 4.9327 5.2115 5.2115 5.3080 5.3080 5.8564 5.8564 6.0536 6.0536 6.4058 6.4058 6.6612 6.6612 6.8208 6.8208 7.1877 7.1877 10.7993 10.7993 10.8790 10.8790 11.0822 11.0822 12.5011 12.5011 k = 0.1204 0.1204-0.0000 ( 2885 PWs) bands (ev): -26.1862 -26.1862 -9.4868 -9.4868 -8.9813 -8.9813 -8.8466 -8.8466 -8.7095 -8.7095 -7.7585 -7.7585 -7.7041 -7.7041 4.9775 4.9775 5.2303 5.2303 5.3208 5.3208 5.9199 5.9199 6.0945 6.0945 6.4052 6.4052 6.7322 6.7322 6.8746 6.8746 7.2071 7.2071 10.7430 10.7430 10.8178 10.8178 11.0049 11.0049 12.4222 12.4222 k = 0.1111 0.1111-0.0000 ( 2889 PWs) bands (ev): -26.1865 -26.1865 -9.4816 -9.4816 -8.9799 -8.9799 -8.8518 -8.8518 -8.7254 -8.7254 -7.7618 -7.7618 -7.7140 -7.7140 5.0189 5.0189 5.2473 5.2473 5.3325 5.3325 5.9811 5.9811 6.1339 6.1339 6.4039 6.4039 6.8019 6.8019 6.9299 6.9299 7.2258 7.2258 10.6899 10.6899 10.7594 10.7594 10.9296 10.9296 12.3463 12.3463 k = 0.1019 0.1019-0.0000 ( 2889 PWs) bands (ev): -26.1868 -26.1868 -9.4765 -9.4765 -8.9781 -8.9781 -8.8562 -8.8562 -8.7412 -8.7412 -7.7649 -7.7649 -7.7235 -7.7235 5.0566 5.0566 5.2633 5.2633 5.3430 5.3430 6.0396 6.0396 6.1715 6.1715 6.4025 6.4025 6.8695 6.8695 6.9857 6.9857 7.2439 7.2439 10.6401 10.6401 10.7040 10.7040 10.8569 10.8569 12.2738 12.2738 k = 0.0926 0.0926-0.0000 ( 2897 PWs) bands (ev): -26.1871 -26.1871 -9.4715 -9.4715 -8.9759 -8.9759 -8.8599 -8.8599 -8.7569 -8.7569 -7.7677 -7.7677 -7.7326 -7.7326 5.0903 5.0903 5.2786 5.2786 5.3523 5.3523 6.0952 6.0952 6.2070 6.2070 6.4010 6.4010 6.9340 6.9340 7.0408 7.0408 7.2612 7.2612 10.5937 10.5937 10.6518 10.6518 10.7875 10.7875 12.2053 12.2054 k = 0.0833 0.0833-0.0000 ( 2895 PWs) bands (ev): -26.1874 -26.1874 -9.4668 -9.4668 -8.9732 -8.9732 -8.8630 -8.8630 -8.7723 -8.7723 -7.7702 -7.7702 -7.7411 -7.7411 5.1195 5.1195 5.2939 5.2939 5.3604 5.3604 6.1473 6.1473 6.2403 6.2403 6.3997 6.3997 6.9947 6.9947 7.0944 7.0944 7.2778 7.2778 10.5509 10.5509 10.6031 10.6031 10.7220 10.7220 12.1413 12.1413 k = 0.0741 0.0741-0.0000 ( 2901 PWs) bands (ev): -26.1877 -26.1877 -9.4623 -9.4623 -8.9697 -8.9697 -8.8656 -8.8656 -8.7874 -8.7874 -7.7724 -7.7724 -7.7489 -7.7489 5.1442 5.1442 5.3093 5.3093 5.3672 5.3672 6.1956 6.1956 6.2709 6.2709 6.3986 6.3986 7.0505 7.0505 7.1457 7.1457 7.2936 7.2936 10.5118 10.5118 10.5581 10.5581 10.6612 10.6612 12.0823 12.0823 k = 0.0648 0.0648-0.0000 ( 2901 PWs) bands (ev): -26.1879 -26.1879 -9.4583 -9.4583 -8.9656 -8.9656 -8.8677 -8.8677 -8.8021 -8.8021 -7.7744 -7.7744 -7.7561 -7.7561 5.1643 5.1643 5.3246 5.3246 5.3730 5.3730 6.2396 6.2396 6.2988 6.2988 6.3977 6.3977 7.1006 7.1006 7.1939 7.1939 7.3085 7.3085 10.4766 10.4766 10.5167 10.5167 10.6062 10.6062 12.0288 12.0288 k = 0.0556 0.0556-0.0000 ( 2901 PWs) bands (ev): -26.1881 -26.1881 -9.4546 -9.4546 -8.9609 -8.9609 -8.8693 -8.8693 -8.8163 -8.8163 -7.7761 -7.7761 -7.7624 -7.7624 5.1803 5.1803 5.3395 5.3395 5.3778 5.3778 6.2788 6.2788 6.3235 6.3235 6.3972 6.3972 7.1442 7.1442 7.2381 7.2381 7.3227 7.3227 10.4455 10.4455 10.4789 10.4789 10.5579 10.5579 11.9812 11.9812 k = 0.0463 0.0463-0.0000 ( 2913 PWs) bands (ev): -26.1883 -26.1883 -9.4514 -9.4514 -8.9554 -8.9554 -8.8706 -8.8706 -8.8299 -8.8299 -7.7775 -7.7775 -7.7679 -7.7679 5.1927 5.1927 5.3535 5.3535 5.3817 5.3817 6.3128 6.3128 6.3449 6.3449 6.3969 6.3969 7.1808 7.1808 7.2775 7.2775 7.3361 7.3361 10.4187 10.4187 10.4449 10.4449 10.5173 10.5173 11.9400 11.9400 k = 0.0370 0.0370-0.0000 ( 2921 PWs) bands (ev): -26.1884 -26.1884 -9.4488 -9.4488 -8.9495 -8.9495 -8.8716 -8.8716 -8.8426 -8.8426 -7.7787 -7.7787 -7.7725 -7.7725 5.2020 5.2020 5.3659 5.3659 5.3848 5.3848 6.3410 6.3410 6.3626 6.3626 6.3971 6.3971 7.2100 7.2100 7.3112 7.3112 7.3483 7.3483 10.3963 10.3963 10.4150 10.4150 10.4847 10.4847 11.9057 11.9057 k = 0.0278 0.0278-0.0000 ( 2921 PWs) bands (ev): -26.1885 -26.1885 -9.4467 -9.4467 -8.9433 -8.9433 -8.8723 -8.8723 -8.8541 -8.8541 -7.7796 -7.7796 -7.7761 -7.7761 5.2087 5.2087 5.3761 5.3761 5.3871 5.3871 6.3629 6.3629 6.3763 6.3763 6.3980 6.3980 7.2320 7.2320 7.3384 7.3384 7.3590 7.3590 10.3787 10.3787 10.3901 10.3901 10.4601 10.4601 11.8785 11.8785 k = 0.0185 0.0185-0.0000 ( 2921 PWs) bands (ev): -26.1886 -26.1886 -9.4452 -9.4452 -8.9375 -8.9375 -8.8728 -8.8728 -8.8638 -8.8638 -7.7803 -7.7803 -7.7787 -7.7787 5.2133 5.2133 5.3837 5.3837 5.3887 5.3887 6.3782 6.3782 6.3850 6.3850 6.4003 6.4003 7.2471 7.2471 7.3584 7.3584 7.3674 7.3674 10.3659 10.3659 10.3712 10.3712 10.4431 10.4431 11.8589 11.8589 k = 0.0093 0.0093-0.0000 ( 2917 PWs) bands (ev): -26.1886 -26.1886 -9.4443 -9.4443 -8.9330 -8.9330 -8.8731 -8.8731 -8.8706 -8.8706 -7.7807 -7.7807 -7.7803 -7.7803 5.2159 5.2159 5.3884 5.3884 5.3896 5.3896 6.3869 6.3869 6.3888 6.3888 6.4038 6.4038 7.2558 7.2558 7.3706 7.3706 7.3728 7.3728 10.3582 10.3582 10.3595 10.3595 10.4331 10.4331 11.8471 11.8471 k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -26.1886 -26.1886 -9.4440 -9.4440 -8.9312 -8.9312 -8.8732 -8.8732 -8.8732 -8.8732 -7.7808 -7.7808 -7.7808 -7.7808 5.2167 5.2167 5.3899 5.3899 5.3899 5.3899 6.3897 6.3897 6.3897 6.3897 6.4055 6.4055 7.2587 7.2587 7.3747 7.3747 7.3747 7.3747 10.3556 10.3556 10.3556 10.3556 10.4298 10.4298 11.8431 11.8431 k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -26.1886 -26.1886 -9.4440 -9.4440 -8.9312 -8.9312 -8.8732 -8.8732 -8.8732 -8.8732 -7.7808 -7.7808 -7.7808 -7.7808 5.2167 5.2167 5.3899 5.3899 5.3899 5.3899 6.3897 6.3897 6.3897 6.3897 6.4055 6.4055 7.2587 7.2587 7.3747 7.3747 7.3747 7.3747 10.3556 10.3556 10.3556 10.3556 10.4298 10.4298 11.8431 11.8431 k = 0.0076 0.0076 0.0076 ( 2915 PWs) bands (ev): -26.1886 -26.1886 -9.4443 -9.4443 -8.9330 -8.9330 -8.8731 -8.8731 -8.8707 -8.8707 -7.7806 -7.7806 -7.7803 -7.7803 5.2159 5.2159 5.3883 5.3883 5.3896 5.3896 6.3868 6.3868 6.3889 6.3889 6.4039 6.4039 7.2558 7.2558 7.3714 7.3714 7.3720 7.3720 10.3587 10.3587 10.3591 10.3591 10.4331 10.4331 11.8471 11.8471 k = 0.0152 0.0152 0.0152 ( 2915 PWs) bands (ev): -26.1886 -26.1886 -9.4452 -9.4452 -8.9375 -8.9375 -8.8727 -8.8727 -8.8638 -8.8638 -7.7801 -7.7801 -7.7789 -7.7789 5.2132 5.2132 5.3836 5.3836 5.3887 5.3887 6.3781 6.3781 6.3842 6.3842 6.4012 6.4012 7.2473 7.2473 7.3614 7.3614 7.3640 7.3640 10.3680 10.3680 10.3695 10.3695 10.4430 10.4430 11.8590 11.8590 k = 0.0227 0.0227 0.0227 ( 2915 PWs) bands (ev): -26.1885 -26.1885 -9.4467 -9.4467 -8.9436 -8.9436 -8.8722 -8.8722 -8.8540 -8.8540 -7.7792 -7.7792 -7.7765 -7.7765 5.2087 5.2087 5.3759 5.3759 5.3872 5.3872 6.3638 6.3638 6.3720 6.3720 6.4012 6.4012 7.2331 7.2331 7.3451 7.3451 7.3507 7.3507 10.3833 10.3833 10.3866 10.3866 10.4593 10.4593 11.8787 11.8787 k = 0.0303 0.0303 0.0303 ( 2915 PWs) bands (ev): -26.1884 -26.1884 -9.4487 -9.4487 -8.9501 -8.9501 -8.8714 -8.8714 -8.8423 -8.8423 -7.7780 -7.7780 -7.7731 -7.7731 5.2019 5.2019 5.3656 5.3656 5.3849 5.3849 6.3440 6.3440 6.3530 6.3530 6.4035 6.4035 7.2133 7.2133 7.3228 7.3228 7.3324 7.3324 10.4044 10.4044 10.4103 10.4103 10.4818 10.4818 11.9060 11.9060 k = 0.0379 0.0379 0.0379 ( 2903 PWs) bands (ev): -26.1883 -26.1883 -9.4511 -9.4511 -8.9566 -8.9566 -8.8704 -8.8704 -8.8292 -8.8292 -7.7765 -7.7765 -7.7689 -7.7689 5.1925 5.1925 5.3531 5.3531 5.3819 5.3819 6.3190 6.3190 6.3282 6.3282 6.4072 6.4072 7.1880 7.1880 7.2949 7.2949 7.3093 7.3093 10.4312 10.4312 10.4401 10.4401 10.5103 10.5103 11.9405 11.9405 k = 0.0455 0.0455 0.0455 ( 2903 PWs) bands (ev): -26.1881 -26.1881 -9.4539 -9.4539 -8.9629 -8.9629 -8.8691 -8.8691 -8.8151 -8.8151 -7.7747 -7.7747 -7.7637 -7.7637 5.1800 5.1800 5.3389 5.3389 5.3781 5.3781 6.2893 6.2893 6.2984 6.2984 6.4120 6.4120 7.1573 7.1573 7.2623 7.2623 7.2818 7.2818 10.4632 10.4632 10.4755 10.4755 10.5445 10.5445 11.9820 11.9820 k = 0.0530 0.0530 0.0530 ( 2897 PWs) bands (ev): -26.1879 -26.1879 -9.4569 -9.4569 -8.9687 -8.9687 -8.8676 -8.8676 -8.8002 -8.8002 -7.7725 -7.7725 -7.7578 -7.7578 5.1637 5.1637 5.3239 5.3239 5.3734 5.3734 6.2551 6.2551 6.2639 6.2639 6.4178 6.4178 7.1213 7.1213 7.2255 7.2255 7.2502 7.2502 10.5002 10.5002 10.5162 10.5162 10.5839 10.5839 12.0299 12.0299 k = 0.0606 0.0606 0.0606 ( 2897 PWs) bands (ev): -26.1877 -26.1877 -9.4602 -9.4602 -8.9741 -8.9741 -8.8659 -8.8659 -8.7846 -8.7846 -7.7701 -7.7701 -7.7511 -7.7511 5.1433 5.1433 5.3084 5.3084 5.3676 5.3676 6.2170 6.2170 6.2253 6.2253 6.4245 6.4245 7.0800 7.0800 7.1854 7.1854 7.2150 7.2150 10.5419 10.5419 10.5616 10.5616 10.6282 10.6282 12.0838 12.0838 k = 0.0682 0.0682 0.0682 ( 2885 PWs) bands (ev): -26.1874 -26.1874 -9.4635 -9.4635 -8.9789 -8.9789 -8.8638 -8.8638 -8.7685 -8.7685 -7.7675 -7.7675 -7.7436 -7.7436 5.1182 5.1182 5.2929 5.2929 5.3606 5.3606 6.1753 6.1753 6.1829 6.1829 6.4321 6.4321 7.0337 7.0337 7.1427 7.1427 7.1765 7.1765 10.5880 10.5880 10.6112 10.6112 10.6768 10.6768 12.1432 12.1432 k = 0.0758 0.0758 0.0758 ( 2882 PWs) bands (ev): -26.1871 -26.1871 -9.4668 -9.4668 -8.9833 -8.9833 -8.8615 -8.8615 -8.7519 -8.7519 -7.7646 -7.7646 -7.7355 -7.7355 5.0886 5.0886 5.2776 5.2776 5.3522 5.3522 6.1306 6.1306 6.1374 6.1374 6.4406 6.4406 6.9824 6.9824 7.0982 7.0982 7.1353 7.1353 10.6384 10.6384 10.6645 10.6645 10.7293 10.7293 12.2075 12.2075 k = 0.0833 0.0833 0.0833 ( 2882 PWs) bands (ev): -26.1868 -26.1868 -9.4699 -9.4699 -8.9871 -8.9871 -8.8589 -8.8589 -8.7350 -8.7350 -7.7616 -7.7616 -7.7267 -7.7267 5.0547 5.0547 5.2622 5.2622 5.3423 5.3423 6.0833 6.0833 6.0890 6.0890 6.4499 6.4499 6.9266 6.9266 7.0524 7.0524 7.0919 7.0919 10.6927 10.6927 10.7210 10.7210 10.7852 10.7852 12.2762 12.2762 k = 0.0909 0.0909 0.0909 ( 2888 PWs) bands (ev): -26.1865 -26.1865 -9.4728 -9.4728 -8.9904 -8.9904 -8.8560 -8.8560 -8.7179 -8.7179 -7.7583 -7.7583 -7.7175 -7.7175 5.0168 5.0168 5.2465 5.2465 5.3306 5.3306 6.0339 6.0339 6.0382 6.0382 6.4601 6.4601 6.8668 6.8668 7.0059 7.0059 7.0468 7.0468 10.7507 10.7507 10.7804 10.7804 10.8442 10.8442 12.3486 12.3486 k = 0.0985 0.0985 0.0985 ( 2878 PWs) bands (ev): -26.1861 -26.1861 -9.4754 -9.4754 -8.9932 -8.9932 -8.8528 -8.8528 -8.7006 -8.7006 -7.7550 -7.7550 -7.7077 -7.7077 4.9754 4.9754 5.2300 5.2300 5.3168 5.3168 5.9829 5.9829 5.9855 5.9855 6.4711 6.4711 6.8032 6.8032 6.9591 6.9591 7.0006 7.0006 10.8123 10.8123 10.8421 10.8421 10.9058 10.9058 12.4242 12.4242 k = 0.1061 0.1061 0.1061 ( 2884 PWs) bands (ev): -26.1857 -26.1857 -9.4776 -9.4776 -8.9954 -8.9954 -8.8492 -8.8492 -8.6832 -8.6832 -7.7516 -7.7516 -7.6976 -7.6976 4.9310 4.9310 5.2124 5.2124 5.3008 5.3008 5.9305 5.9305 5.9312 5.9312 6.4828 6.4828 6.7365 6.7365 6.9124 6.9124 6.9537 6.9537 10.8772 10.8772 10.9059 10.9059 10.9697 10.9697 12.5022 12.5022 k = 0.1136 0.1136 0.1136 ( 2878 PWs) bands (ev): -26.1853 -26.1853 -9.4793 -9.4793 -8.9972 -8.9972 -8.8453 -8.8453 -8.6658 -8.6658 -7.7481 -7.7481 -7.6872 -7.6872 4.8840 4.8840 5.1932 5.1932 5.2822 5.2822 5.8757 5.8757 5.8773 5.8773 6.4953 6.4953 6.6670 6.6670 6.8664 6.8664 6.9069 6.9069 10.9450 10.9450 10.9714 10.9714 11.0357 11.0357 12.5821 12.5821 k = 0.1212 0.1212 0.1212 ( 2884 PWs) bands (ev): -26.1849 -26.1849 -9.4804 -9.4804 -8.9985 -8.9985 -8.8410 -8.8410 -8.6484 -8.6484 -7.7445 -7.7445 -7.6766 -7.6766 4.8350 4.8350 5.1722 5.1722 5.2608 5.2608 5.8191 5.8191 5.8234 5.8234 6.5085 6.5085 6.5953 6.5953 6.8214 6.8214 6.8607 6.8607 11.0157 11.0157 11.0383 11.0383 11.1035 11.1035 12.6633 12.6633 k = 0.1288 0.1288 0.1288 ( 2884 PWs) bands (ev): -26.1845 -26.1845 -9.4809 -9.4809 -8.9992 -8.9992 -8.8364 -8.8364 -8.6311 -8.6311 -7.7410 -7.7410 -7.6658 -7.6658 4.7843 4.7843 5.1490 5.1490 5.2364 5.2364 5.7619 5.7619 5.7692 5.7692 6.5164 6.5164 6.5275 6.5275 6.7779 6.7779 6.8158 6.8158 11.0887 11.0887 11.1065 11.1065 11.1731 11.1731 12.7450 12.7450 k = 0.1364 0.1364 0.1364 ( 2878 PWs) bands (ev): -26.1840 -26.1840 -9.4807 -9.4807 -8.9994 -8.9994 -8.8314 -8.8314 -8.6139 -8.6139 -7.7375 -7.7375 -7.6550 -7.6550 4.7323 4.7323 5.1233 5.1233 5.2090 5.2090 5.7041 5.7041 5.7147 5.7147 6.4452 6.4452 6.5379 6.5379 6.7365 6.7365 6.7726 6.7726 11.1638 11.1638 11.1758 11.1758 11.2444 11.2444 12.8267 12.8268 k = 0.1439 0.1439 0.1439 ( 2878 PWs) bands (ev): -26.1835 -26.1835 -9.4798 -9.4798 -8.9990 -8.9990 -8.8260 -8.8260 -8.5970 -8.5970 -7.7342 -7.7342 -7.6442 -7.6442 4.6794 4.6794 5.0952 5.0952 5.1783 5.1783 5.6459 5.6459 5.6599 5.6599 6.3683 6.3683 6.5531 6.5531 6.6976 6.6976 6.7318 6.7318 11.2405 11.2405 11.2460 11.2460 11.3175 11.3175 12.9078 12.9078 k = 0.1515 0.1515 0.1515 ( 2869 PWs) bands (ev): -26.1830 -26.1830 -9.4781 -9.4781 -8.9981 -8.9981 -8.8202 -8.8202 -8.5804 -8.5804 -7.7309 -7.7309 -7.6335 -7.6335 4.6259 4.6259 5.0644 5.0644 5.1446 5.1446 5.5872 5.5872 5.6049 5.6049 6.2902 6.2902 6.5691 6.5691 6.6615 6.6615 6.6939 6.6939 11.3170 11.3170 11.3182 11.3182 11.3924 11.3924 12.9877 12.9877 k = 0.1591 0.1591 0.1591 ( 2869 PWs) bands (ev): -26.1825 -26.1825 -9.4756 -9.4756 -8.9966 -8.9966 -8.8140 -8.8140 -8.5640 -8.5640 -7.7278 -7.7278 -7.6230 -7.6230 4.5722 4.5722 5.0309 5.0309 5.1078 5.1078 5.5282 5.5282 5.5494 5.5494 6.2110 6.2110 6.5857 6.5857 6.6288 6.6288 6.6594 6.6594 11.3887 11.3887 11.3965 11.3965 11.4695 11.4695 13.0658 13.0658 k = 0.1667 0.1667 0.1667 ( 2857 PWs) bands (ev): -26.1820 -26.1820 -9.4723 -9.4723 -8.9946 -8.9946 -8.8073 -8.8073 -8.5481 -8.5481 -7.7248 -7.7248 -7.6129 -7.6129 4.5185 4.5185 4.9950 4.9950 5.0684 5.0684 5.4687 5.4687 5.4932 5.4932 6.1310 6.1310 6.5987 6.5987 6.6038 6.6038 6.6286 6.6286 11.4611 11.4611 11.4748 11.4748 11.5487 11.5487 13.1415 13.1415 k = 0.1742 0.1742 0.1742 ( 2863 PWs) bands (ev): -26.1815 -26.1815 -9.4681 -9.4681 -8.9920 -8.9920 -8.8002 -8.8002 -8.5325 -8.5325 -7.7221 -7.7221 -7.6031 -7.6031 4.4652 4.4652 4.9567 4.9567 5.0265 5.0265 5.4087 5.4087 5.4363 5.4363 6.0503 6.0503 6.5743 6.5743 6.6019 6.6019 6.6208 6.6208 11.5340 11.5340 11.5528 11.5528 11.6301 11.6301 13.2146 13.2146 k = 0.1818 0.1818 0.1818 ( 2869 PWs) bands (ev): -26.1809 -26.1809 -9.4630 -9.4630 -8.9888 -8.9888 -8.7927 -8.7927 -8.5174 -8.5174 -7.7197 -7.7197 -7.5938 -7.5938 4.4125 4.4125 4.9164 4.9164 4.9826 4.9826 5.3481 5.3481 5.3783 5.3783 5.9692 5.9692 6.5531 6.5531 6.5794 6.5794 6.6390 6.6390 11.6075 11.6075 11.6303 11.6303 11.7134 11.7134 13.2846 13.2846 k = 0.1894 0.1894 0.1894 ( 2866 PWs) bands (ev): -26.1804 -26.1804 -9.4572 -9.4572 -8.9850 -8.9850 -8.7848 -8.7848 -8.5027 -8.5027 -7.7175 -7.7175 -7.5850 -7.5850 4.3607 4.3607 4.8742 4.8742 4.9371 4.9371 5.2870 5.2870 5.3191 5.3191 5.8878 5.8878 6.5361 6.5361 6.5612 6.5612 6.6578 6.6578 11.6814 11.6814 11.7074 11.7074 11.7982 11.7982 13.3514 13.3514 k = 0.1970 0.1970 0.1970 ( 2860 PWs) bands (ev): -26.1798 -26.1798 -9.4504 -9.4504 -8.9805 -8.9805 -8.7764 -8.7764 -8.4885 -8.4885 -7.7157 -7.7157 -7.5768 -7.5768 4.3101 4.3101 4.8305 4.8305 4.8903 4.8903 5.2251 5.2251 5.2588 5.2588 5.8062 5.8062 6.5231 6.5231 6.5473 6.5473 6.6770 6.6770 11.7558 11.7558 11.7842 11.7842 11.8839 11.8839 13.4149 13.4149 k = 0.2045 0.2045 0.2045 ( 2860 PWs) bands (ev): -26.1793 -26.1793 -9.4428 -9.4428 -8.9754 -8.9754 -8.7675 -8.7675 -8.4748 -8.4748 -7.7142 -7.7142 -7.5693 -7.5693 4.2608 4.2608 4.7856 4.7856 4.8427 4.8427 5.1626 5.1626 5.1972 5.1972 5.7246 5.7246 6.5142 6.5142 6.5377 6.5377 6.6966 6.6966 11.8307 11.8307 11.8608 11.8608 11.9698 11.9698 13.4752 13.4752 k = 0.2121 0.2121 0.2121 ( 2866 PWs) bands (ev): -26.1787 -26.1787 -9.4344 -9.4344 -8.9697 -8.9697 -8.7583 -8.7583 -8.4617 -8.4617 -7.7130 -7.7130 -7.5626 -7.5626 4.2131 4.2131 4.7399 4.7399 4.7945 4.7945 5.0996 5.0996 5.1345 5.1345 5.6431 5.6431 6.5091 6.5091 6.5321 6.5321 6.7165 6.7165 11.9059 11.9059 11.9373 11.9373 12.0555 12.0555 13.5323 13.5323 k = 0.2197 0.2197 0.2197 ( 2857 PWs) bands (ev): -26.1781 -26.1781 -9.4252 -9.4252 -8.9632 -8.9632 -8.7485 -8.7485 -8.4491 -8.4491 -7.7123 -7.7123 -7.5567 -7.5567 4.1672 4.1672 4.6935 4.6935 4.7460 4.7460 5.0361 5.0361 5.0708 5.0708 5.5619 5.5619 6.5079 6.5079 6.5304 6.5304 6.7368 6.7368 11.9814 11.9814 12.0137 12.0137 12.1402 12.1402 13.5868 13.5868 k = 0.2273 0.2273 0.2273 ( 2863 PWs) bands (ev): -26.1776 -26.1776 -9.4153 -9.4153 -8.9561 -8.9561 -8.7383 -8.7383 -8.4371 -8.4371 -7.7120 -7.7120 -7.5517 -7.5517 4.1232 4.1232 4.6468 4.6468 4.6976 4.6976 4.9723 4.9723 5.0064 5.0064 5.4809 5.4809 6.5102 6.5102 6.5323 6.5323 6.7574 6.7574 12.0571 12.0571 12.0902 12.0902 12.2236 12.2236 13.6388 13.6388 k = 0.2348 0.2348 0.2348 ( 2869 PWs) bands (ev): -26.1770 -26.1770 -9.4046 -9.4046 -8.9482 -8.9482 -8.7277 -8.7277 -8.4257 -8.4257 -7.7121 -7.7121 -7.5477 -7.5477 4.0813 4.0813 4.6000 4.6000 4.6494 4.6494 4.9084 4.9084 4.9415 4.9415 5.4005 5.4005 6.5158 6.5158 6.5376 6.5376 6.7781 6.7781 12.1331 12.1331 12.1665 12.1665 12.3051 12.3051 13.6890 13.6890 k = 0.2424 0.2424 0.2424 ( 2860 PWs) bands (ev): -26.1764 -26.1764 -9.3932 -9.3932 -8.9396 -8.9396 -8.7167 -8.7167 -8.4148 -8.4148 -7.7127 -7.7127 -7.5446 -7.5446 4.0416 4.0416 4.5532 4.5532 4.6015 4.6015 4.8445 4.8445 4.8763 4.8763 5.3206 5.3206 6.5245 6.5245 6.5461 6.5461 6.7991 6.7991 12.2092 12.2092 12.2428 12.2428 12.3842 12.3842 13.7378 13.7378 k = 0.2500 0.2500 0.2500 ( 2860 PWs) bands (ev): -26.1758 -26.1758 -9.3812 -9.3812 -8.9303 -8.9303 -8.7052 -8.7052 -8.4046 -8.4046 -7.7138 -7.7138 -7.5426 -7.5426 4.0043 4.0043 4.5066 4.5066 4.5540 4.5540 4.7810 4.7810 4.8111 4.8111 5.2415 5.2415 6.5362 6.5362 6.5575 6.5575 6.8202 6.8202 12.2853 12.2853 12.3190 12.3190 12.4606 12.4606 13.7855 13.7855 k = 0.2576 0.2576 0.2576 ( 2860 PWs) bands (ev): -26.1753 -26.1753 -9.3686 -9.3686 -8.9202 -8.9202 -8.6933 -8.6933 -8.3949 -8.3949 -7.7153 -7.7153 -7.5417 -7.5417 3.9693 3.9693 4.4603 4.4603 4.5071 4.5071 4.7180 4.7180 4.7462 4.7462 5.1632 5.1632 6.5505 6.5505 6.5716 6.5716 6.8415 6.8415 12.3613 12.3613 12.3948 12.3948 12.5337 12.5337 13.8327 13.8327 k = 0.2652 0.2652 0.2652 ( 2863 PWs) bands (ev): -26.1747 -26.1747 -9.3555 -9.3555 -8.9093 -8.9093 -8.6810 -8.6810 -8.3859 -8.3859 -7.7174 -7.7174 -7.5419 -7.5419 3.9369 3.9369 4.4143 4.4143 4.4608 4.4608 4.6557 4.6557 4.6820 4.6820 5.0858 5.0858 6.5672 6.5672 6.5881 6.5881 6.8627 6.8627 12.4372 12.4372 12.4702 12.4702 12.6035 12.6035 13.8795 13.8795 k = 0.2727 0.2727 0.2727 ( 2872 PWs) bands (ev): -26.1741 -26.1741 -9.3420 -9.3420 -8.8976 -8.8976 -8.6683 -8.6683 -8.3774 -8.3774 -7.7200 -7.7200 -7.5432 -7.5432 3.9070 3.9070 4.3687 4.3687 4.4149 4.4149 4.5946 4.5946 4.6188 4.6188 5.0095 5.0095 6.5863 6.5863 6.6069 6.6069 6.8840 6.8840 12.5127 12.5127 12.5449 12.5449 12.6697 12.6697 13.9262 13.9262 k = 0.2803 0.2803 0.2803 ( 2866 PWs) bands (ev): -26.1736 -26.1736 -9.3281 -9.3281 -8.8850 -8.8850 -8.6552 -8.6552 -8.3695 -8.3695 -7.7230 -7.7230 -7.5457 -7.5457 3.8797 3.8797 4.3234 4.3234 4.3694 4.3694 4.5349 4.5349 4.5570 4.5570 4.9344 4.9344 6.6073 6.6073 6.6276 6.6276 6.9052 6.9052 12.5877 12.5877 12.6186 12.6186 12.7325 12.7325 13.9728 13.9728 k = 0.2879 0.2879 0.2879 ( 2878 PWs) bands (ev): -26.1730 -26.1730 -9.3139 -9.3139 -8.8717 -8.8717 -8.6418 -8.6418 -8.3622 -8.3622 -7.7266 -7.7266 -7.5493 -7.5493 3.8550 3.8550 4.2784 4.2784 4.3241 4.3241 4.4769 4.4769 4.4971 4.4971 4.8605 4.8605 6.6303 6.6303 6.6503 6.6503 6.9263 6.9263 12.6622 12.6622 12.6910 12.6910 12.7920 12.7920 14.0192 14.0192 k = 0.2955 0.2955 0.2955 ( 2890 PWs) bands (ev): -26.1725 -26.1725 -9.2995 -9.2995 -8.8575 -8.8575 -8.6280 -8.6280 -8.3555 -8.3555 -7.7308 -7.7308 -7.5542 -7.5542 3.8329 3.8329 4.2335 4.2335 4.2787 4.2787 4.4209 4.4209 4.4395 4.4395 4.7880 4.7880 6.6549 6.6549 6.6746 6.6746 6.9473 6.9473 12.7358 12.7358 12.7611 12.7611 12.8489 12.8489 14.0653 14.0653 k = 0.3030 0.3030 0.3030 ( 2896 PWs) bands (ev): -26.1720 -26.1720 -9.2850 -9.2850 -8.8424 -8.8424 -8.6139 -8.6139 -8.3493 -8.3493 -7.7354 -7.7354 -7.5602 -7.5602 3.8134 3.8134 4.1886 4.1886 4.2329 4.2329 4.3674 4.3674 4.3848 4.3848 4.7171 4.7171 6.6809 6.6809 6.7003 6.7003 6.9681 6.9681 12.8084 12.8084 12.8280 12.8280 12.9042 12.9042 14.1107 14.1107 k = 0.3106 0.3106 0.3106 ( 2884 PWs) bands (ev): -26.1715 -26.1715 -9.2704 -9.2704 -8.8264 -8.8264 -8.5995 -8.5995 -8.3437 -8.3437 -7.7406 -7.7406 -7.5674 -7.5674 3.7963 3.7963 4.1436 4.1436 4.1864 4.1864 4.3166 4.3166 4.3335 4.3335 4.6477 4.6477 6.7083 6.7083 6.7273 6.7273 6.9886 6.9886 12.8797 12.8797 12.8896 12.8896 12.9600 12.9600 14.1552 14.1552 k = 0.3182 0.3182 0.3182 ( 2890 PWs) bands (ev): -26.1709 -26.1709 -9.2558 -9.2558 -8.8096 -8.8096 -8.5848 -8.5848 -8.3385 -8.3385 -7.7462 -7.7462 -7.5758 -7.5758 3.7817 3.7817 4.0983 4.0983 4.1392 4.1392 4.2688 4.2688 4.2858 4.2858 4.5801 4.5801 6.7368 6.7368 6.7555 6.7555 7.0089 7.0089 12.9441 12.9441 12.9496 12.9496 13.0178 13.0178 14.1981 14.1981 k = 0.3258 0.3258 0.3258 ( 2893 PWs) bands (ev): -26.1704 -26.1704 -9.2413 -9.2413 -8.7919 -8.7919 -8.5698 -8.5698 -8.3339 -8.3339 -7.7524 -7.7524 -7.5854 -7.5854 3.7695 3.7695 4.0529 4.0529 4.0911 4.0911 4.2240 4.2240 4.2419 4.2419 4.5143 4.5143 6.7663 6.7663 6.7845 6.7845 7.0287 7.0287 12.9916 12.9916 13.0176 13.0176 13.0779 13.0779 14.2391 14.2391 k = 0.3333 0.3333 0.3333 ( 2887 PWs) bands (ev): -26.1700 -26.1700 -9.2270 -9.2270 -8.7734 -8.7734 -8.5547 -8.5547 -8.3298 -8.3298 -7.7591 -7.7591 -7.5960 -7.5960 3.7595 3.7595 4.0075 4.0075 4.0427 4.0427 4.1824 4.1824 4.2016 4.2016 4.4505 4.4505 6.7965 6.7965 6.8144 6.8144 7.0482 7.0482 13.0333 13.0333 13.0835 13.0835 13.1388 13.1388 14.2776 14.2776 k = 0.3409 0.3409 0.3409 ( 2899 PWs) bands (ev): -26.1695 -26.1695 -9.2129 -9.2129 -8.7541 -8.7541 -8.5394 -8.5394 -8.3261 -8.3261 -7.7662 -7.7662 -7.6077 -7.6077 3.7517 3.7517 3.9622 3.9622 3.9941 3.9941 4.1438 4.1438 4.1646 4.1646 4.3887 4.3887 6.8273 6.8273 6.8448 6.8448 7.0673 7.0673 13.0708 13.0708 13.1469 13.1469 13.1987 13.1987 14.3131 14.3131 k = 0.3485 0.3485 0.3485 ( 2896 PWs) bands (ev): -26.1690 -26.1690 -9.1991 -9.1991 -8.7340 -8.7340 -8.5239 -8.5239 -8.3228 -8.3228 -7.7737 -7.7737 -7.6205 -7.6205 3.7459 3.7459 3.9173 3.9173 3.9460 3.9460 4.1081 4.1081 4.1305 4.1305 4.3290 4.3290 6.8586 6.8586 6.8757 6.8757 7.0858 7.0858 13.1052 13.1052 13.2074 13.2074 13.2565 13.2565 14.3452 14.3452 k = 0.3561 0.3561 0.3561 ( 2902 PWs) bands (ev): -26.1686 -26.1686 -9.1856 -9.1856 -8.7131 -8.7131 -8.5083 -8.5083 -8.3200 -8.3200 -7.7817 -7.7817 -7.6343 -7.6343 3.7419 3.7419 3.8732 3.8732 3.8988 3.8988 4.0751 4.0751 4.0991 4.0991 4.2717 4.2717 6.8900 6.8900 6.9067 6.9067 7.1038 7.1038 13.1370 13.1370 13.2645 13.2645 13.3113 13.3113 14.3733 14.3733 k = 0.3636 0.3636 0.3636 ( 2902 PWs) bands (ev): -26.1682 -26.1682 -9.1726 -9.1726 -8.6916 -8.6916 -8.4926 -8.4926 -8.3175 -8.3175 -7.7901 -7.7901 -7.6491 -7.6491 3.7396 3.7396 3.8303 3.8303 3.8527 3.8527 4.0445 4.0445 4.0701 4.0701 4.2166 4.2166 6.9215 6.9215 6.9378 6.9378 7.1213 7.1213 13.1668 13.1668 13.3177 13.3177 13.3622 13.3622 14.3963 14.3964 k = 0.3712 0.3712 0.3712 ( 2902 PWs) bands (ev): -26.1678 -26.1678 -9.1600 -9.1600 -8.6695 -8.6695 -8.4769 -8.4769 -8.3153 -8.3153 -7.7988 -7.7988 -7.6647 -7.6647 3.7386 3.7386 3.7888 3.7888 3.8082 3.8082 4.0162 4.0162 4.0432 4.0432 4.1641 4.1641 6.9528 6.9528 6.9688 6.9688 7.1380 7.1380 13.1948 13.1948 13.3662 13.3662 13.4083 13.4083 14.3750 14.3753 k = 0.3788 0.3788 0.3788 ( 2902 PWs) bands (ev): -26.1674 -26.1674 -9.1480 -9.1480 -8.6468 -8.6468 -8.4612 -8.4612 -8.3135 -8.3135 -7.8078 -7.8078 -7.6812 -7.6812 3.7367 3.7367 3.7511 3.7511 3.7655 3.7655 3.9900 3.9900 4.0183 4.0183 4.1141 4.1141 6.9838 6.9838 6.9995 6.9995 7.1541 7.1541 13.2213 13.2213 13.4094 13.4094 13.4489 13.4489 14.3403 14.3403 k = 0.3864 0.3864 0.3864 ( 2902 PWs) bands (ev): -26.1670 -26.1670 -9.1365 -9.1365 -8.6237 -8.6237 -8.4456 -8.4456 -8.3119 -8.3119 -7.8171 -7.8171 -7.6984 -7.6984 3.7083 3.7083 3.7247 3.7247 3.7428 3.7428 3.9657 3.9657 3.9952 3.9952 4.0669 4.0669 7.0143 7.0143 7.0296 7.0296 7.1695 7.1695 13.2464 13.2464 13.4466 13.4466 13.4832 13.4832 14.3092 14.3092 k = 0.3939 0.3939 0.3939 ( 2908 PWs) bands (ev): -26.1667 -26.1667 -9.1256 -9.1256 -8.6003 -8.6003 -8.4301 -8.4301 -8.3106 -8.3106 -7.8266 -7.8266 -7.7163 -7.7163 3.6723 3.6723 3.6860 3.6860 3.7448 3.7448 3.9433 3.9433 3.9739 3.9739 4.0226 4.0226 7.0440 7.0440 7.0590 7.0590 7.1841 7.1841 13.2703 13.2703 13.4771 13.4771 13.5104 13.5104 14.2827 14.2827 k = 0.4015 0.4015 0.4015 ( 2911 PWs) bands (ev): -26.1664 -26.1664 -9.1153 -9.1153 -8.5767 -8.5767 -8.4149 -8.4149 -8.3094 -8.3094 -7.8363 -7.8363 -7.7347 -7.7347 3.6379 3.6379 3.6495 3.6495 3.7479 3.7479 3.9225 3.9225 3.9543 3.9543 3.9814 3.9814 7.0728 7.0728 7.0875 7.0875 7.1980 7.1980 13.2931 13.2931 13.5004 13.5004 13.5302 13.5302 14.2617 14.2618 k = 0.4091 0.4091 0.4091 ( 2899 PWs) bands (ev): -26.1660 -26.1660 -9.1056 -9.1056 -8.5531 -8.5531 -8.4000 -8.4000 -8.3084 -8.3084 -7.8460 -7.8460 -7.7536 -7.7536 3.6056 3.6056 3.6154 3.6154 3.7514 3.7514 3.9030 3.9030 3.9363 3.9363 3.9439 3.9439 7.1004 7.1004 7.1149 7.1149 7.2109 7.2109 13.3147 13.3147 13.5163 13.5163 13.5425 13.5425 14.2469 14.2469 k = 0.4167 0.4167 0.4167 ( 2899 PWs) bands (ev): -26.1658 -26.1658 -9.0966 -9.0966 -8.5296 -8.5296 -8.3854 -8.3854 -8.3074 -8.3074 -7.8558 -7.8558 -7.7728 -7.7728 3.5756 3.5756 3.5837 3.5837 3.7548 3.7548 3.8836 3.8836 3.9114 3.9114 3.9199 3.9199 7.1267 7.1267 7.1410 7.1410 7.2230 7.2230 13.3351 13.3351 13.5250 13.5250 13.5477 13.5477 14.2382 14.2382 k = 0.4242 0.4242 0.4242 ( 2899 PWs) bands (ev): -26.1655 -26.1655 -9.0883 -9.0883 -8.5064 -8.5064 -8.3714 -8.3714 -8.3065 -8.3065 -7.8654 -7.8654 -7.7921 -7.7921 3.5479 3.5479 3.5545 3.5545 3.7577 3.7577 3.8619 3.8619 3.8866 3.8866 3.9050 3.9050 7.1515 7.1515 7.1656 7.1656 7.2343 7.2343 13.3544 13.3544 13.5272 13.5272 13.5467 13.5467 14.2351 14.2351 k = 0.4318 0.4318 0.4318 ( 2899 PWs) bands (ev): -26.1653 -26.1653 -9.0808 -9.0808 -8.4838 -8.4838 -8.3580 -8.3580 -8.3055 -8.3055 -7.8748 -7.8748 -7.8114 -7.8114 3.5226 3.5226 3.5280 3.5280 3.7593 3.7593 3.8384 3.8384 3.8697 3.8697 3.8916 3.8916 7.1745 7.1745 7.1885 7.1885 7.2446 7.2446 13.3725 13.3725 13.5242 13.5242 13.5408 13.5408 14.2368 14.2368 k = 0.4394 0.4394 0.4394 ( 2893 PWs) bands (ev): -26.1650 -26.1650 -9.0739 -9.0739 -8.4621 -8.4621 -8.3453 -8.3453 -8.3044 -8.3044 -7.8839 -7.8839 -7.8304 -7.8304 3.4999 3.4999 3.5041 3.5041 3.7581 3.7581 3.8172 3.8172 3.8577 3.8577 3.8797 3.8797 7.1955 7.1955 7.2096 7.2096 7.2539 7.2539 13.3892 13.3892 13.5171 13.5171 13.5314 13.5314 14.2421 14.2421 k = 0.4470 0.4470 0.4470 ( 2893 PWs) bands (ev): -26.1649 -26.1649 -9.0679 -9.0679 -8.4416 -8.4416 -8.3334 -8.3334 -8.3031 -8.3031 -7.8926 -7.8926 -7.8488 -7.8488 3.4796 3.4796 3.4828 3.4828 3.7523 3.7523 3.8019 3.8019 3.8489 3.8489 3.8693 3.8693 7.2145 7.2145 7.2286 7.2286 7.2624 7.2624 13.4045 13.4045 13.5076 13.5076 13.5200 13.5200 14.2497 14.2498 k = 0.4545 0.4545 0.4545 ( 2908 PWs) bands (ev): -26.1647 -26.1647 -9.0626 -9.0626 -8.4229 -8.4229 -8.3227 -8.3227 -8.3015 -8.3015 -7.9006 -7.9006 -7.8663 -7.8663 3.4620 3.4620 3.4644 3.4644 3.7418 3.7418 3.7930 3.7930 3.8427 3.8427 3.8603 3.8603 7.2311 7.2311 7.2455 7.2455 7.2699 7.2699 13.4182 13.4182 13.4968 13.4968 13.5077 13.5077 14.2586 14.2587 k = 0.4621 0.4621 0.4621 ( 2890 PWs) bands (ev): -26.1646 -26.1646 -9.0581 -9.0581 -8.4063 -8.4063 -8.3131 -8.3131 -8.2995 -8.2995 -7.9077 -7.9077 -7.8825 -7.8825 3.4471 3.4471 3.4487 3.4487 3.7292 3.7292 3.7880 3.7880 3.8388 3.8388 3.8527 3.8527 7.2452 7.2452 7.2600 7.2600 7.2765 7.2765 13.4301 13.4301 13.4859 13.4859 13.4957 13.4957 14.2676 14.2680 k = 0.4697 0.4697 0.4697 ( 2884 PWs) bands (ev): -26.1644 -26.1644 -9.0544 -9.0544 -8.3923 -8.3923 -8.3050 -8.3050 -8.2972 -8.2972 -7.9140 -7.9140 -7.8969 -7.8969 3.4348 3.4348 3.4358 3.4358 3.7172 3.7172 3.7847 3.7847 3.8367 3.8367 3.8465 3.8465 7.2567 7.2567 7.2720 7.2720 7.2822 7.2822 13.4400 13.4400 13.4758 13.4758 13.4849 13.4849 14.2759 14.2760 k = 0.4773 0.4773 0.4773 ( 2872 PWs) bands (ev): -26.1643 -26.1643 -9.0515 -9.0515 -8.3813 -8.3813 -8.2984 -8.2984 -8.2946 -8.2946 -7.9190 -7.9190 -7.9090 -7.9090 3.4252 3.4252 3.4258 3.4258 3.7073 3.7073 3.7821 3.7821 3.8358 3.8358 3.8417 3.8417 7.2654 7.2654 7.2815 7.2815 7.2869 7.2869 13.4478 13.4478 13.4672 13.4672 13.4761 13.4761 14.2831 14.2833 k = 0.4848 0.4848 0.4848 ( 2872 PWs) bands (ev): -26.1643 -26.1643 -9.0494 -9.0494 -8.3735 -8.3735 -8.2936 -8.2936 -8.2921 -8.2921 -7.9228 -7.9228 -7.9182 -7.9182 3.4183 3.4183 3.4186 3.4186 3.6999 3.6999 3.7802 3.7802 3.8355 3.8355 3.8382 3.8382 7.2714 7.2714 7.2884 7.2884 7.2906 7.2906 13.4528 13.4528 13.4608 13.4608 13.4700 13.4700 14.2884 14.2888 k = 0.4924 0.4924 0.4924 ( 2872 PWs) bands (ev): -26.1642 -26.1642 -9.0481 -9.0481 -8.3689 -8.3689 -8.2906 -8.2906 -8.2903 -8.2903 -7.9251 -7.9251 -7.9239 -7.9239 3.4142 3.4142 3.4142 3.4142 3.6954 3.6954 3.7790 3.7790 3.8355 3.8355 3.8362 3.8362 7.2748 7.2748 7.2925 7.2925 7.2930 7.2930 13.4550 13.4550 13.4568 13.4568 13.4672 13.4672 14.2918 14.2936 k = 0.5000 0.5000 0.5000 ( 2872 PWs) bands (ev): -26.1642 -26.1642 -9.0477 -9.0477 -8.3674 -8.3674 -8.2896 -8.2896 -8.2896 -8.2896 -7.9259 -7.9259 -7.9259 -7.9259 3.4128 3.4128 3.4128 3.4128 3.6939 3.6939 3.7786 3.7786 3.8355 3.8355 3.8355 3.8355 7.2759 7.2759 7.2939 7.2939 7.2939 7.2939 13.4554 13.4554 13.4554 13.4554 13.4666 13.4666 14.2929 14.2929 k = 0.5000 0.5000 0.5000 ( 2872 PWs) bands (ev): -26.1642 -26.1642 -9.0477 -9.0477 -8.3674 -8.3674 -8.2896 -8.2896 -8.2896 -8.2896 -7.9259 -7.9259 -7.9259 -7.9259 3.4128 3.4128 3.4128 3.4128 3.6939 3.6939 3.7786 3.7786 3.8355 3.8355 3.8355 3.8355 7.2759 7.2759 7.2939 7.2939 7.2939 7.2939 13.4554 13.4554 13.4554 13.4554 13.4666 13.4666 14.2929 14.2929 k = 0.4907 0.5000 0.4907 ( 2872 PWs) bands (ev): -26.1642 -26.1642 -9.0481 -9.0481 -8.3689 -8.3689 -8.2908 -8.2908 -8.2900 -8.2900 -7.9251 -7.9251 -7.9239 -7.9239 3.4135 3.4135 3.4149 3.4149 3.6954 3.6954 3.7790 3.7790 3.8353 3.8353 3.8363 3.8363 7.2748 7.2748 7.2924 7.2924 7.2931 7.2931 13.4552 13.4552 13.4566 13.4566 13.4671 13.4671 14.2918 14.2919 k = 0.4815 0.5000 0.4815 ( 2872 PWs) bands (ev): -26.1643 -26.1643 -9.0494 -9.0494 -8.3734 -8.3734 -8.2944 -8.2944 -8.2913 -8.2913 -7.9227 -7.9227 -7.9183 -7.9183 3.4155 3.4155 3.4213 3.4213 3.6999 3.6999 3.7802 3.7802 3.8350 3.8350 3.8388 3.8388 7.2713 7.2713 7.2881 7.2881 7.2910 7.2910 13.4543 13.4543 13.4592 13.4592 13.4701 13.4701 14.2887 14.2890 k = 0.4722 0.5000 0.4722 ( 2872 PWs) bands (ev): -26.1643 -26.1643 -9.0514 -9.0514 -8.3811 -8.3811 -8.2998 -8.2998 -8.2933 -8.2933 -7.9188 -7.9188 -7.9093 -7.9093 3.4186 3.4186 3.4318 3.4318 3.7076 3.7076 3.7818 3.7818 3.8347 3.8347 3.8430 3.8430 7.2651 7.2651 7.2811 7.2811 7.2877 7.2877 13.4516 13.4516 13.4617 13.4617 13.4778 13.4778 14.2831 14.2832 k = 0.4630 0.5000 0.4630 ( 2884 PWs) bands (ev): -26.1644 -26.1644 -9.0543 -9.0543 -8.3919 -8.3919 -8.3065 -8.3065 -8.2961 -8.2961 -7.9135 -7.9135 -7.8974 -7.8974 3.4227 3.4227 3.4466 3.4466 3.7184 3.7184 3.7834 3.7834 3.8348 3.8348 3.8492 3.8492 7.2558 7.2558 7.2716 7.2716 7.2836 7.2836 13.4468 13.4468 13.4638 13.4638 13.4902 13.4902 14.2748 14.2748 k = 0.4537 0.5000 0.4537 ( 2896 PWs) bands (ev): -26.1646 -26.1646 -9.0580 -9.0580 -8.4057 -8.4057 -8.3141 -8.3141 -8.2993 -8.2993 -7.9069 -7.9069 -7.8831 -7.8831 3.4274 3.4274 3.4655 3.4655 3.7325 3.7325 3.7845 3.7845 3.8360 3.8360 3.8577 3.8577 7.2432 7.2432 7.2597 7.2597 7.2788 7.2788 13.4400 13.4400 13.4656 13.4656 13.5066 13.5066 14.2631 14.2632 k = 0.4444 0.5000 0.4444 ( 2900 PWs) bands (ev): -26.1647 -26.1647 -9.0625 -9.0625 -8.4222 -8.4222 -8.3222 -8.3222 -8.3031 -8.3031 -7.8992 -7.8992 -7.8670 -7.8670 3.4325 3.4325 3.4885 3.4885 3.7496 3.7496 3.7845 3.7845 3.8389 3.8389 3.8689 3.8689 7.2275 7.2275 7.2457 7.2457 7.2733 7.2733 13.4310 13.4310 13.4668 13.4668 13.5267 13.5267 14.2479 14.2479 k = 0.4352 0.5000 0.4352 ( 2896 PWs) bands (ev): -26.1649 -26.1649 -9.0677 -9.0677 -8.4412 -8.4412 -8.3308 -8.3308 -8.3071 -8.3071 -7.8906 -7.8906 -7.8494 -7.8494 3.4376 3.4376 3.5155 3.5155 3.7687 3.7687 3.7837 3.7837 3.8438 3.8438 3.8835 3.8835 7.2087 7.2087 7.2296 7.2296 7.2670 7.2670 13.4198 13.4198 13.4668 13.4668 13.5502 13.5503 14.2289 14.2289 k = 0.4259 0.5000 0.4259 ( 2908 PWs) bands (ev): -26.1651 -26.1651 -9.0737 -9.0737 -8.4622 -8.4622 -8.3398 -8.3398 -8.3113 -8.3113 -7.8812 -7.8812 -7.8309 -7.8309 3.4424 3.4424 3.5465 3.5465 3.7770 3.7770 3.7947 3.7947 3.8507 3.8507 3.9021 3.9021 7.1870 7.1870 7.2117 7.2117 7.2597 7.2597 13.4061 13.4061 13.4653 13.4653 13.5771 13.5771 14.2061 14.2061 k = 0.4167 0.5000 0.4167 ( 2904 PWs) bands (ev): -26.1653 -26.1653 -9.0804 -9.0804 -8.4847 -8.4847 -8.3493 -8.3493 -8.3155 -8.3155 -7.8712 -7.8712 -7.8117 -7.8117 3.4469 3.4469 3.5814 3.5814 3.7735 3.7735 3.8179 3.8179 3.8595 3.8595 3.9258 3.9258 7.1627 7.1627 7.1921 7.1921 7.2516 7.2516 13.3897 13.3897 13.4619 13.4619 13.6072 13.6072 14.1797 14.1797 k = 0.4074 0.5000 0.4074 ( 2896 PWs) bands (ev): -26.1655 -26.1655 -9.0879 -9.0879 -8.5083 -8.5083 -8.3593 -8.3593 -8.3197 -8.3197 -7.8607 -7.8607 -7.7920 -7.7920 3.4509 3.4509 3.6201 3.6201 3.7683 3.7683 3.8421 3.8421 3.8706 3.8706 3.9553 3.9553 7.1360 7.1360 7.1707 7.1707 7.2424 7.2424 13.3705 13.3705 13.4564 13.4564 13.6402 13.6402 14.1499 14.1499 k = 0.3981 0.5000 0.3981 ( 2896 PWs) bands (ev): -26.1657 -26.1657 -9.0961 -9.0961 -8.5328 -8.5328 -8.3699 -8.3699 -8.3237 -8.3237 -7.8498 -7.8498 -7.7722 -7.7722 3.4543 3.4543 3.6625 3.6625 3.7626 3.7626 3.8647 3.8647 3.8849 3.8849 3.9912 3.9912 7.1071 7.1071 7.1477 7.1477 7.2323 7.2323 13.3481 13.3481 13.4486 13.4486 13.6760 13.6760 14.1170 14.1170 k = 0.3889 0.5000 0.3889 ( 2900 PWs) bands (ev): -26.1660 -26.1660 -9.1050 -9.1050 -8.5578 -8.5578 -8.3810 -8.3810 -8.3275 -8.3275 -7.8387 -7.8387 -7.7524 -7.7524 3.4571 3.4571 3.7084 3.7084 3.7568 3.7568 3.8833 3.8833 3.9047 3.9047 4.0335 4.0335 7.0763 7.0763 7.1233 7.1233 7.2210 7.2210 13.3225 13.3225 13.4385 13.4385 13.7144 13.7144 14.0811 14.0811 k = 0.3796 0.5000 0.3796 ( 2896 PWs) bands (ev): -26.1663 -26.1663 -9.1148 -9.1148 -8.5830 -8.5830 -8.3928 -8.3928 -8.3310 -8.3310 -7.8274 -7.8274 -7.7328 -7.7328 3.4594 3.4594 3.7502 3.7502 3.7586 3.7586 3.8990 3.8990 3.9290 3.9290 4.0819 4.0819 7.0438 7.0438 7.0976 7.0976 7.2086 7.2086 13.2935 13.2935 13.4260 13.4260 13.7553 13.7553 14.0427 14.0427 k = 0.3704 0.5000 0.3704 ( 2906 PWs) bands (ev): -26.1666 -26.1666 -9.1253 -9.1253 -8.6082 -8.6082 -8.4050 -8.4050 -8.3342 -8.3342 -7.8161 -7.8161 -7.7135 -7.7135 3.4611 3.4611 3.7454 3.7454 3.8107 3.8107 3.9143 3.9143 3.9554 3.9554 4.1359 4.1359 7.0098 7.0098 7.0706 7.0706 7.1951 7.1951 13.2610 13.2610 13.4115 13.4115 13.7984 13.7984 14.0019 14.0019 k = 0.3611 0.5000 0.3611 ( 2902 PWs) bands (ev): -26.1670 -26.1670 -9.1365 -9.1365 -8.6331 -8.6331 -8.4178 -8.4178 -8.3370 -8.3370 -7.8048 -7.8048 -7.6947 -7.6947 3.4624 3.4624 3.7407 3.7407 3.8664 3.8664 3.9301 3.9301 3.9834 3.9834 4.1949 4.1949 6.9745 6.9745 7.0424 7.0424 7.1803 7.1803 13.2250 13.2250 13.3949 13.3949 13.8434 13.8434 13.9592 13.9592 k = 0.3519 0.5000 0.3519 ( 2914 PWs) bands (ev): -26.1673 -26.1673 -9.1487 -9.1487 -8.6574 -8.6574 -8.4311 -8.4311 -8.3394 -8.3394 -7.7936 -7.7936 -7.6764 -7.6764 3.4633 3.4633 3.7368 3.7368 3.9250 3.9250 3.9469 3.9469 4.0129 4.0129 4.2585 4.2585 6.9383 6.9383 7.0133 7.0133 7.1643 7.1643 13.1853 13.1853 13.3766 13.3766 13.8891 13.8891 13.9159 13.9159 k = 0.3426 0.5000 0.3426 ( 2902 PWs) bands (ev): -26.1677 -26.1677 -9.1618 -9.1618 -8.6810 -8.6810 -8.4448 -8.4448 -8.3415 -8.3415 -7.7825 -7.7825 -7.6588 -7.6588 3.4639 3.4639 3.7340 3.7340 3.9645 3.9645 3.9861 3.9861 4.0443 4.0443 4.3263 4.3263 6.9013 6.9013 6.9831 6.9831 7.1469 7.1469 13.1420 13.1420 13.3567 13.3567 13.8674 13.8674 13.9402 13.9402 k = 0.3333 0.5000 0.3333 ( 2902 PWs) bands (ev): -26.1680 -26.1680 -9.1758 -9.1758 -8.7036 -8.7036 -8.4590 -8.4590 -8.3432 -8.3432 -7.7716 -7.7716 -7.6419 -7.6419 3.4643 3.4643 3.7325 3.7325 3.9834 3.9834 4.0477 4.0477 4.0792 4.0792 4.3979 4.3979 6.8639 6.8639 6.9521 6.9521 7.1283 7.1283 13.0950 13.0950 13.3356 13.3356 13.8204 13.8204 13.9901 13.9901 k = 0.3241 0.5000 0.3241 ( 2898 PWs) bands (ev): -26.1684 -26.1684 -9.1908 -9.1908 -8.7250 -8.7250 -8.4735 -8.4735 -8.3445 -8.3445 -7.7610 -7.7610 -7.6259 -7.6259 3.4643 3.4643 3.7324 3.7324 4.0033 4.0033 4.0999 4.0999 4.1272 4.1272 4.4732 4.4732 6.8262 6.8262 6.9202 6.9202 7.1082 7.1082 13.0445 13.0445 13.3135 13.3135 13.7723 13.7723 14.0415 14.0415 k = 0.3148 0.5000 0.3148 ( 2898 PWs) bands (ev): -26.1688 -26.1688 -9.2069 -9.2069 -8.7450 -8.7450 -8.4883 -8.4883 -8.3455 -8.3455 -7.7507 -7.7507 -7.6108 -7.6108 3.4642 3.4642 3.7341 3.7341 4.0243 4.0243 4.1390 4.1390 4.1921 4.1921 4.5517 4.5517 6.7886 6.7886 6.8876 6.8876 7.0868 7.0868 12.9905 12.9905 13.2906 13.2906 13.7236 13.7236 14.0941 14.0941 k = 0.3056 0.5000 0.3056 ( 2892 PWs) bands (ev): -26.1692 -26.1692 -9.2241 -9.2241 -8.7634 -8.7634 -8.5034 -8.5034 -8.3461 -8.3461 -7.7408 -7.7408 -7.5966 -7.5966 3.4640 3.4640 3.7377 3.7377 4.0464 4.0464 4.1763 4.1763 4.2621 4.2621 4.6332 4.6332 6.7513 6.7513 6.8542 6.8542 7.0638 7.0638 12.9331 12.9331 13.2672 13.2672 13.6746 13.6746 14.1475 14.1475 k = 0.2963 0.5000 0.2963 ( 2884 PWs) bands (ev): -26.1696 -26.1696 -9.2423 -9.2423 -8.7800 -8.7800 -8.5187 -8.5187 -8.3465 -8.3465 -7.7312 -7.7312 -7.5834 -7.5834 3.4637 3.4637 3.7433 3.7433 4.0697 4.0697 4.2143 4.2143 4.3343 4.3343 4.7175 4.7175 6.7147 6.7147 6.8200 6.8200 7.0394 7.0394 12.8724 12.8724 13.2434 13.2434 13.6255 13.6255 14.2017 14.2017 k = 0.2870 0.5000 0.2870 ( 2886 PWs) bands (ev): -26.1701 -26.1701 -9.2617 -9.2617 -8.7948 -8.7948 -8.5342 -8.5342 -8.3466 -8.3466 -7.7221 -7.7221 -7.5713 -7.5713 3.4633 3.4633 3.7512 3.7512 4.0942 4.0942 4.2535 4.2535 4.4081 4.4081 4.8043 4.8043 6.6790 6.6790 6.7851 6.7851 7.0134 7.0134 12.8085 12.8085 13.2196 13.2196 13.5769 13.5769 14.2564 14.2564 k = 0.2778 0.5000 0.2778 ( 2878 PWs) bands (ev): -26.1705 -26.1705 -9.2820 -9.2820 -8.8077 -8.8077 -8.5498 -8.5498 -8.3464 -8.3464 -7.7135 -7.7135 -7.5601 -7.5601 3.4629 3.4629 3.7614 3.7614 4.1199 4.1199 4.2937 4.2937 4.4829 4.4829 4.8934 4.8934 6.6446 6.6446 6.7495 6.7495 6.9858 6.9858 12.7417 12.7417 13.1958 13.1958 13.5288 13.5288 14.3113 14.3113 k = 0.2685 0.5000 0.2685 ( 2884 PWs) bands (ev): -26.1710 -26.1710 -9.3033 -9.3033 -8.8187 -8.8187 -8.5654 -8.5654 -8.3461 -8.3461 -7.7055 -7.7055 -7.5500 -7.5500 3.4624 3.4624 3.7741 3.7741 4.1467 4.1467 4.3351 4.3351 4.5583 4.5583 4.9845 4.9845 6.6118 6.6118 6.7132 6.7132 6.9567 6.9567 12.6719 12.6719 13.1722 13.1722 13.4815 13.4815 14.3662 14.3662 k = 0.2593 0.5000 0.2593 ( 2884 PWs) bands (ev): -26.1714 -26.1714 -9.3255 -9.3255 -8.8277 -8.8277 -8.5810 -8.5810 -8.3455 -8.3455 -7.6980 -7.6980 -7.5408 -7.5408 3.4620 3.4620 3.7894 3.7894 4.1747 4.1747 4.3775 4.3775 4.6338 4.6338 5.0774 5.0774 6.5811 6.5811 6.6761 6.6761 6.9259 6.9259 12.5995 12.5995 13.1491 13.1491 13.4354 13.4354 14.4206 14.4206 k = 0.2500 0.5000 0.2500 ( 2892 PWs) bands (ev): -26.1718 -26.1718 -9.3483 -9.3483 -8.8348 -8.8348 -8.5966 -8.5966 -8.3448 -8.3448 -7.6913 -7.6913 -7.5327 -7.5327 3.4616 3.4616 3.8074 3.8074 4.2040 4.2040 4.4209 4.4209 4.7090 4.7090 5.1717 5.1717 6.5528 6.5528 6.6383 6.6383 6.8935 6.8935 12.5246 12.5246 13.1265 13.1265 13.3907 13.3907 14.4728 14.4729 k = 0.2407 0.5000 0.2407 ( 2888 PWs) bands (ev): -26.1723 -26.1723 -9.3717 -9.3717 -8.8401 -8.8401 -8.6120 -8.6120 -8.3440 -8.3440 -7.6852 -7.6852 -7.5254 -7.5254 3.4612 3.4612 3.8281 3.8281 4.2344 4.2344 4.4652 4.4652 4.7831 4.7831 5.2674 5.2674 6.5275 6.5275 6.5997 6.5997 6.8595 6.8595 12.4475 12.4475 13.1046 13.1046 13.3476 13.3476 14.5061 14.5064 k = 0.2315 0.5000 0.2315 ( 2890 PWs) bands (ev): -26.1727 -26.1727 -9.3955 -9.3955 -8.8437 -8.8437 -8.6274 -8.6274 -8.3431 -8.3431 -7.6800 -7.6800 -7.5190 -7.5190 3.4608 3.4608 3.8517 3.8517 4.2660 4.2660 4.5102 4.5102 4.8556 4.8556 5.3641 5.3641 6.5057 6.5057 6.5604 6.5604 6.8239 6.8239 12.3683 12.3683 13.0835 13.0835 13.3062 13.3062 14.4886 14.4887 k = 0.2222 0.5000 0.2222 ( 2892 PWs) bands (ev): -26.1732 -26.1732 -9.4195 -9.4195 -8.8456 -8.8456 -8.6425 -8.6425 -8.3421 -8.3421 -7.6756 -7.6756 -7.5133 -7.5133 3.4606 3.4606 3.8782 3.8782 4.2988 4.2988 4.5559 4.5559 4.9258 4.9258 5.4614 5.4614 6.4875 6.4875 6.5205 6.5205 6.7867 6.7867 12.2873 12.2873 13.0632 13.0632 13.2669 13.2669 14.4597 14.4597 k = 0.2130 0.5000 0.2130 ( 2884 PWs) bands (ev): -26.1736 -26.1736 -9.4436 -9.4436 -8.8459 -8.8459 -8.6573 -8.6573 -8.3410 -8.3410 -7.6722 -7.6722 -7.5083 -7.5083 3.4604 3.4604 3.9076 3.9076 4.3328 4.3328 4.6022 4.6022 4.9929 4.9929 5.5593 5.5593 6.4700 6.4700 6.4838 6.4838 6.7480 6.7480 12.2048 12.2048 13.0439 13.0439 13.2296 13.2296 14.4272 14.4272 k = 0.2037 0.5000 0.2037 ( 2892 PWs) bands (ev): -26.1740 -26.1740 -9.4676 -9.4676 -8.8447 -8.8447 -8.6719 -8.6719 -8.3400 -8.3400 -7.6698 -7.6698 -7.5039 -7.5039 3.4602 3.4602 3.9398 3.9398 4.3680 4.3680 4.6487 4.6487 5.0560 5.0560 5.6573 5.6573 6.4339 6.4339 6.4701 6.4701 6.7076 6.7076 12.1210 12.1210 13.0257 13.0257 13.1947 13.1947 14.3922 14.3922 k = 0.1944 0.5000 0.1944 ( 2884 PWs) bands (ev): -26.1744 -26.1744 -9.4914 -9.4914 -8.8422 -8.8422 -8.6861 -8.6861 -8.3390 -8.3390 -7.6684 -7.6684 -7.5000 -7.5000 3.4602 3.4602 3.9750 3.9750 4.4044 4.4044 4.6955 4.6955 5.1143 5.1143 5.7551 5.7551 6.3912 6.3912 6.4680 6.4680 6.6658 6.6658 12.0363 12.0363 13.0085 13.0085 13.1622 13.1622 14.3551 14.3551 k = 0.1852 0.5000 0.1852 ( 2880 PWs) bands (ev): -26.1749 -26.1749 -9.5149 -9.5149 -8.8385 -8.8385 -8.6999 -8.6999 -8.3380 -8.3380 -7.6681 -7.6681 -7.4964 -7.4964 3.4602 3.4602 4.0130 4.0130 4.4418 4.4418 4.7424 4.7424 5.1672 5.1672 5.8524 5.8524 6.3470 6.3470 6.4729 6.4729 6.6226 6.6226 11.9510 11.9510 12.9925 12.9925 13.1322 13.1322 14.3163 14.3163 k = 0.1759 0.5000 0.1759 ( 2880 PWs) bands (ev): -26.1753 -26.1753 -9.5379 -9.5379 -8.8336 -8.8336 -8.7134 -8.7134 -8.3372 -8.3372 -7.6688 -7.6688 -7.4931 -7.4931 3.4602 3.4602 4.0538 4.0538 4.4804 4.4804 4.7891 4.7891 5.2140 5.2140 5.9490 5.9490 6.3015 6.3015 6.4849 6.4849 6.5779 6.5779 11.8654 11.8654 12.9778 12.9778 13.1047 13.1047 14.2758 14.2758 k = 0.1667 0.5000 0.1667 ( 2880 PWs) bands (ev): -26.1757 -26.1757 -9.5603 -9.5603 -8.8277 -8.8277 -8.7263 -8.7263 -8.3364 -8.3364 -7.6707 -7.6707 -7.4900 -7.4900 3.4603 3.4603 4.0973 4.0973 4.5200 4.5200 4.8354 4.8354 5.2543 5.2543 6.0443 6.0443 6.2548 6.2548 6.5040 6.5040 6.5320 6.5320 11.7798 11.7798 12.9643 12.9643 13.0798 13.0798 14.2340 14.2340 k = 0.1574 0.5000 0.1574 ( 2880 PWs) bands (ev): -26.1760 -26.1760 -9.5820 -9.5820 -8.8208 -8.8208 -8.7387 -8.7387 -8.3358 -8.3358 -7.6737 -7.6737 -7.4870 -7.4870 3.4605 3.4605 4.1435 4.1435 4.5607 4.5607 4.8813 4.8813 5.2879 5.2879 6.1378 6.1378 6.2072 6.2072 6.4849 6.4849 6.5302 6.5302 11.6947 11.6947 12.9520 12.9520 13.0576 13.0576 14.1909 14.1909 k = 0.1481 0.5000 0.1481 ( 2882 PWs) bands (ev): -26.1764 -26.1764 -9.6029 -9.6029 -8.8133 -8.8133 -8.7506 -8.7506 -8.3353 -8.3353 -7.6776 -7.6776 -7.4842 -7.4842 3.4608 3.4608 4.1923 4.1923 4.6024 4.6024 4.9263 4.9263 5.3151 5.3151 6.1568 6.1568 6.2309 6.2309 6.4368 6.4368 6.5629 6.5629 11.6104 11.6104 12.9410 12.9410 13.0379 13.0379 14.1468 14.1468 k = 0.1389 0.5000 0.1389 ( 2882 PWs) bands (ev): -26.1767 -26.1767 -9.6230 -9.6230 -8.8051 -8.8051 -8.7618 -8.7618 -8.3350 -8.3350 -7.6824 -7.6824 -7.4814 -7.4814 3.4610 3.4610 4.2435 4.2435 4.6449 4.6449 4.9703 4.9703 5.3362 5.3362 6.1065 6.1065 6.3200 6.3200 6.3878 6.3878 6.6014 6.6014 11.5274 11.5274 12.9313 12.9313 13.0209 13.0209 14.1019 14.1020 k = 0.1296 0.5000 0.1296 ( 2878 PWs) bands (ev): -26.1771 -26.1771 -9.6421 -9.6421 -8.7966 -8.7966 -8.7721 -8.7721 -8.3349 -8.3349 -7.6880 -7.6880 -7.4787 -7.4787 3.4614 3.4614 4.2970 4.2970 4.6883 4.6883 5.0131 5.0131 5.3520 5.3520 6.0547 6.0547 6.3374 6.3374 6.4072 6.4072 6.6447 6.6447 11.4460 11.4460 12.9229 12.9229 13.0063 13.0063 14.0565 14.0565 k = 0.1204 0.5000 0.1204 ( 2882 PWs) bands (ev): -26.1774 -26.1774 -9.6602 -9.6602 -8.7900 -8.7900 -8.7796 -8.7796 -8.3349 -8.3349 -7.6942 -7.6942 -7.4761 -7.4761 3.4617 3.4617 4.3526 4.3526 4.7325 4.7325 5.0544 5.0544 5.3631 5.3631 6.0014 6.0014 6.2869 6.2869 6.4906 6.4906 6.6918 6.6918 11.3668 11.3668 12.9158 12.9158 12.9941 12.9941 14.0108 14.0108 k = 0.1111 0.5000 0.1111 ( 2884 PWs) bands (ev): -26.1777 -26.1777 -9.6771 -9.6771 -8.7943 -8.7943 -8.7751 -8.7751 -8.3352 -8.3352 -7.7009 -7.7009 -7.4735 -7.4735 3.4621 3.4621 4.4103 4.4103 4.7773 4.7773 5.0940 5.0940 5.3705 5.3705 5.9468 5.9468 6.2358 6.2358 6.5703 6.5703 6.7416 6.7416 11.2903 11.2903 12.9099 12.9099 12.9842 12.9842 13.9652 13.9652 k = 0.1019 0.5000 0.1019 ( 2892 PWs) bands (ev): -26.1780 -26.1780 -9.6930 -9.6930 -8.8025 -8.8025 -8.7660 -8.7660 -8.3357 -8.3357 -7.7079 -7.7079 -7.4711 -7.4711 3.4624 3.4624 4.4698 4.4698 4.8225 4.8225 5.1314 5.1314 5.3748 5.3748 5.8908 5.8908 6.1845 6.1845 6.6457 6.6457 6.7929 6.7929 11.2169 11.2169 12.9053 12.9053 12.9765 12.9765 13.9202 13.9202 k = 0.0926 0.5000 0.0926 ( 2876 PWs) bands (ev): -26.1782 -26.1782 -9.7076 -9.7076 -8.8104 -8.8104 -8.7564 -8.7564 -8.3364 -8.3364 -7.7150 -7.7150 -7.4688 -7.4688 3.4628 3.4628 4.5310 4.5310 4.8680 4.8680 5.1665 5.1665 5.3769 5.3769 5.8335 5.8335 6.1332 6.1332 6.7162 6.7162 6.8446 6.8446 11.1472 11.1472 12.9018 12.9018 12.9706 12.9706 13.8761 13.8761 k = 0.0833 0.5000 0.0833 ( 2876 PWs) bands (ev): -26.1784 -26.1784 -9.7209 -9.7209 -8.8178 -8.8178 -8.7468 -8.7468 -8.3372 -8.3372 -7.7222 -7.7222 -7.4666 -7.4666 3.4632 3.4632 4.5936 4.5936 4.9135 4.9135 5.1990 5.1990 5.3775 5.3775 5.7749 5.7749 6.0821 6.0821 6.7813 6.7813 6.8957 6.8957 11.0818 11.0818 12.8994 12.8994 12.9665 12.9665 13.8336 13.8336 k = 0.0741 0.5000 0.0741 ( 2876 PWs) bands (ev): -26.1787 -26.1787 -9.7330 -9.7330 -8.8244 -8.8244 -8.7376 -8.7376 -8.3382 -8.3382 -7.7291 -7.7291 -7.4646 -7.4646 3.4635 3.4635 4.6576 4.6576 4.9588 4.9588 5.2284 5.2284 5.3771 5.3771 5.7150 5.7150 6.0318 6.0318 6.8405 6.8405 6.9452 6.9452 11.0211 11.0211 12.8980 12.8980 12.9639 12.9639 13.7933 13.7933 k = 0.0648 0.5000 0.0648 ( 2880 PWs) bands (ev): -26.1788 -26.1788 -9.7437 -9.7437 -8.8303 -8.8303 -8.7288 -8.7288 -8.3393 -8.3393 -7.7357 -7.7357 -7.4628 -7.4628 3.4639 3.4639 4.7227 4.7227 5.0032 5.0032 5.2544 5.2544 5.3764 5.3764 5.6539 5.6539 5.9827 5.9827 6.8934 6.8934 6.9919 6.9919 10.9659 10.9659 12.8973 12.8973 12.9626 12.9626 13.7556 13.7556 k = 0.0556 0.5000 0.0556 ( 2876 PWs) bands (ev): -26.1790 -26.1790 -9.7531 -9.7531 -8.8355 -8.8355 -8.7207 -8.7207 -8.3404 -8.3404 -7.7418 -7.7418 -7.4612 -7.4612 3.4642 3.4642 4.7886 4.7886 5.0464 5.0464 5.2766 5.2766 5.3760 5.3760 5.5917 5.5917 5.9355 5.9355 6.9398 6.9398 7.0349 7.0349 10.9165 10.9165 12.8974 12.8974 12.9622 12.9622 13.7213 13.7213 k = 0.0463 0.5000 0.0463 ( 2880 PWs) bands (ev): -26.1791 -26.1791 -9.7610 -9.7610 -8.8399 -8.8399 -8.7135 -8.7135 -8.3415 -8.3415 -7.7472 -7.7472 -7.4598 -7.4598 3.4644 3.4644 4.8553 4.8553 5.0873 5.0873 5.2944 5.2944 5.3762 5.3762 5.5287 5.5287 5.8909 5.8909 6.9794 6.9794 7.0731 7.0731 10.8737 10.8737 12.8979 12.8979 12.9627 12.9627 13.6910 13.6910 k = 0.0370 0.5000 0.0370 ( 2880 PWs) bands (ev): -26.1793 -26.1793 -9.7676 -9.7676 -8.8435 -8.8435 -8.7073 -8.7073 -8.3425 -8.3425 -7.7518 -7.7518 -7.4587 -7.4587 3.4647 3.4647 4.9225 4.9225 5.1249 5.1249 5.3075 5.3075 5.3776 5.3776 5.4650 5.4650 5.8504 5.8504 7.0122 7.0122 7.1057 7.1057 10.8378 10.8378 12.8986 12.8986 12.9635 12.9635 13.6652 13.6652 k = 0.0278 0.5000 0.0278 ( 2884 PWs) bands (ev): -26.1794 -26.1794 -9.7727 -9.7727 -8.8464 -8.8464 -8.7022 -8.7022 -8.3434 -8.3434 -7.7555 -7.7555 -7.4577 -7.4577 3.4649 3.4649 4.9898 4.9898 5.1575 5.1575 5.3150 5.3150 5.3797 5.3797 5.4021 5.4021 5.8153 5.8153 7.0378 7.0378 7.1319 7.1319 10.8094 10.8094 12.8995 12.8995 12.9646 12.9646 13.6445 13.6445 k = 0.0185 0.5000 0.0185 ( 2880 PWs) bands (ev): -26.1794 -26.1794 -9.7764 -9.7764 -8.8484 -8.8484 -8.6986 -8.6986 -8.3441 -8.3441 -7.7583 -7.7583 -7.4571 -7.4571 3.4650 3.4650 5.0570 5.0570 5.1831 5.1831 5.3101 5.3101 5.3465 5.3465 5.3833 5.3833 5.7878 5.7878 7.0563 7.0563 7.1510 7.1510 10.7888 10.7888 12.9002 12.9002 12.9655 12.9655 13.6293 13.6293 k = 0.0093 0.5000 0.0093 ( 2874 PWs) bands (ev): -26.1795 -26.1795 -9.7786 -9.7786 -8.8496 -8.8496 -8.6963 -8.6963 -8.3445 -8.3445 -7.7599 -7.7599 -7.4567 -7.4567 3.4651 3.4651 5.1233 5.1233 5.1985 5.1985 5.2631 5.2631 5.3326 5.3326 5.3853 5.3853 5.7700 5.7700 7.0674 7.0674 7.1627 7.1627 10.7763 10.7763 12.9007 12.9007 12.9662 12.9662 13.6200 13.6200 k = 0.0000 0.5000-0.0000 ( 2874 PWs) bands (ev): -26.1795 -26.1795 -9.7793 -9.7793 -8.8500 -8.8500 -8.6955 -8.6955 -8.3447 -8.3447 -7.7605 -7.7605 -7.4566 -7.4566 3.4651 3.4651 5.1809 5.1809 5.1866 5.1866 5.2251 5.2251 5.3319 5.3319 5.3861 5.3861 5.7638 5.7638 7.0711 7.0711 7.1666 7.1666 10.7722 10.7722 12.9009 12.9009 12.9665 12.9665 13.6169 13.6169 k = 0.5000 0.5000-0.0000 ( 2864 PWs) bands (ev): -26.1718 -26.1718 -9.2608 -9.2608 -9.0503 -9.0503 -8.7852 -8.7852 -8.2062 -8.2062 -7.5425 -7.5425 -7.3983 -7.3983 3.1881 3.1881 3.3971 3.3971 3.5168 3.5168 4.8528 4.8528 4.8579 4.8579 5.9524 5.9524 5.9552 5.9552 6.6315 6.6315 7.2189 7.2189 12.9153 12.9153 12.9658 12.9658 13.7419 13.7419 13.8498 13.8498 k = 0.5000 0.5000 0.0132 ( 2864 PWs) bands (ev): -26.1718 -26.1718 -9.2605 -9.2605 -9.0491 -9.0491 -8.7847 -8.7847 -8.2065 -8.2065 -7.5431 -7.5431 -7.3989 -7.3989 3.1892 3.1892 3.3972 3.3972 3.5169 3.5169 4.8490 4.8490 4.8539 4.8539 5.9569 5.9569 5.9595 5.9595 6.6247 6.6247 7.2191 7.2191 12.9165 12.9165 12.9670 12.9670 13.7431 13.7431 13.8497 13.8497 k = 0.5000 0.5000 0.0263 ( 2864 PWs) bands (ev): -26.1717 -26.1717 -9.2595 -9.2595 -9.0458 -9.0458 -8.7833 -8.7833 -8.2072 -8.2072 -7.5447 -7.5447 -7.4007 -7.4007 3.1923 3.1923 3.3973 3.3973 3.5173 3.5173 4.8378 4.8378 4.8420 4.8420 5.9702 5.9702 5.9722 5.9722 6.6044 6.6044 7.2194 7.2194 12.9202 12.9202 12.9706 12.9706 13.7466 13.7466 13.8494 13.8494 k = 0.5000 0.5000 0.0395 ( 2872 PWs) bands (ev): -26.1717 -26.1717 -9.2580 -9.2580 -9.0402 -9.0402 -8.7809 -8.7809 -8.2083 -8.2083 -7.5473 -7.5473 -7.4038 -7.4038 3.1975 3.1975 3.3974 3.3974 3.5178 3.5178 4.8197 4.8197 4.8230 4.8230 5.9916 5.9916 5.9928 5.9928 6.5708 6.5708 7.2200 7.2200 12.9263 12.9263 12.9766 12.9766 13.7524 13.7524 13.8487 13.8487 k = 0.5000 0.5000 0.0526 ( 2888 PWs) bands (ev): -26.1716 -26.1716 -9.2558 -9.2558 -9.0325 -9.0325 -8.7775 -8.7775 -8.2099 -8.2099 -7.5510 -7.5510 -7.4081 -7.4081 3.2047 3.2047 3.3976 3.3976 3.5185 3.5185 4.7956 4.7956 4.7976 4.7976 6.0203 6.0203 6.0205 6.0205 6.5245 6.5245 7.2208 7.2208 12.9348 12.9348 12.9848 12.9848 13.7604 13.7604 13.8474 13.8474 k = 0.5000 0.5000 0.0658 ( 2888 PWs) bands (ev): -26.1715 -26.1715 -9.2530 -9.2530 -9.0226 -9.0226 -8.7733 -8.7733 -8.2119 -8.2119 -7.5557 -7.5557 -7.4136 -7.4136 3.2139 3.2139 3.3978 3.3978 3.5194 3.5194 4.7664 4.7664 4.7669 4.7669 6.0542 6.0542 6.0552 6.0552 6.4662 6.4662 7.2218 7.2218 12.9456 12.9456 12.9954 12.9954 13.7707 13.7707 13.8454 13.8454 k = 0.5000 0.5000 0.0789 ( 2896 PWs) bands (ev): -26.1714 -26.1714 -9.2496 -9.2496 -9.0106 -9.0106 -8.7680 -8.7680 -8.2143 -8.2143 -7.5615 -7.5615 -7.4203 -7.4203 3.2250 3.2250 3.3981 3.3981 3.5206 3.5206 4.7318 4.7318 4.7331 4.7331 6.0930 6.0930 6.0952 6.0952 6.3967 6.3967 7.2230 7.2230 12.9587 12.9587 13.0082 13.0082 13.7830 13.7830 13.8424 13.8424 k = 0.5000 0.5000 0.0921 ( 2884 PWs) bands (ev): -26.1712 -26.1712 -9.2456 -9.2456 -8.9966 -8.9966 -8.7619 -8.7619 -8.2170 -8.2170 -7.5682 -7.5682 -7.4282 -7.4282 3.2379 3.2379 3.3984 3.3984 3.5219 3.5219 4.6935 4.6935 4.6965 4.6965 6.1358 6.1358 6.1395 6.1395 6.3169 6.3169 7.2245 7.2245 12.9740 12.9740 13.0231 13.0231 13.7975 13.7975 13.8383 13.8383 k = 0.5000 0.5000 0.1053 ( 2884 PWs) bands (ev): -26.1710 -26.1710 -9.2410 -9.2410 -8.9806 -8.9806 -8.7548 -8.7548 -8.2201 -8.2201 -7.5758 -7.5758 -7.4372 -7.4372 3.2526 3.2526 3.3988 3.3988 3.5233 3.5233 4.6526 4.6526 4.6574 4.6574 6.1813 6.1813 6.1870 6.1870 6.2284 6.2284 7.2261 7.2261 12.9914 12.9914 13.0401 13.0401 13.8138 13.8138 13.8328 13.8328 k = 0.5000 0.5000 0.1184 ( 2892 PWs) bands (ev): -26.1708 -26.1708 -9.2359 -9.2359 -8.9628 -8.9628 -8.7468 -8.7468 -8.2236 -8.2236 -7.5844 -7.5844 -7.4473 -7.4473 3.2690 3.2690 3.3992 3.3992 3.5250 3.5250 4.6100 4.6100 4.6166 4.6166 6.1294 6.1294 6.2318 6.2318 6.2371 6.2371 7.2279 7.2279 13.0108 13.0108 13.0590 13.0590 13.8259 13.8259 13.8319 13.8320 k = 0.5000 0.5000 0.1316 ( 2888 PWs) bands (ev): -26.1706 -26.1706 -9.2303 -9.2303 -8.9432 -8.9432 -8.7379 -8.7379 -8.2273 -8.2273 -7.5939 -7.5939 -7.4585 -7.4585 3.2870 3.2870 3.3997 3.3997 3.5267 3.5267 4.5662 4.5662 4.5746 4.5746 6.0249 6.0249 6.2823 6.2823 6.2890 6.2890 7.2299 7.2299 13.0321 13.0321 13.0796 13.0796 13.8174 13.8174 13.8517 13.8517 k = 0.5000 0.5000 0.1447 ( 2896 PWs) bands (ev): -26.1704 -26.1704 -9.2241 -9.2241 -8.9219 -8.9219 -8.7281 -8.7281 -8.2312 -8.2312 -7.6042 -7.6042 -7.4708 -7.4708 3.3064 3.3064 3.4002 3.4002 3.5286 3.5286 4.5218 4.5218 4.5320 4.5320 5.9141 5.9141 6.3344 6.3344 6.3422 6.3422 7.2321 7.2321 13.0551 13.0551 13.1019 13.1019 13.8075 13.8075 13.8730 13.8730 k = 0.5000 0.5000 0.1579 ( 2904 PWs) bands (ev): -26.1701 -26.1701 -9.2176 -9.2176 -8.8990 -8.8990 -8.7174 -8.7174 -8.2353 -8.2353 -7.6153 -7.6153 -7.4841 -7.4841 3.3271 3.3271 3.4007 3.4007 3.5306 3.5306 4.4771 4.4771 4.4891 4.4891 5.7982 5.7982 6.3875 6.3875 6.3962 6.3962 7.2343 7.2343 13.0796 13.0796 13.1257 13.1257 13.7961 13.7961 13.8956 13.8956 k = 0.5000 0.5000 0.1711 ( 2904 PWs) bands (ev): -26.1698 -26.1698 -9.2106 -9.2106 -8.8748 -8.8748 -8.7058 -8.7058 -8.2396 -8.2396 -7.6271 -7.6271 -7.4984 -7.4984 3.3490 3.3490 3.4013 3.4013 3.5326 3.5326 4.4325 4.4325 4.4463 4.4463 5.6783 5.6783 6.4410 6.4410 6.4506 6.4506 7.2368 7.2368 13.1055 13.1055 13.1507 13.1507 13.7834 13.7834 13.9193 13.9193 k = 0.5000 0.5000 0.1842 ( 2892 PWs) bands (ev): -26.1696 -26.1696 -9.2031 -9.2031 -8.8493 -8.8493 -8.6934 -8.6934 -8.2440 -8.2440 -7.6397 -7.6397 -7.5136 -7.5136 3.3719 3.3719 3.4020 3.4020 3.5347 3.5347 4.3884 4.3884 4.4038 4.4038 5.5553 5.5553 6.4947 6.4947 6.5051 6.5051 7.2393 7.2393 13.1325 13.1325 13.1767 13.1767 13.7694 13.7694 13.9438 13.9438 k = 0.5000 0.5000 0.1974 ( 2892 PWs) bands (ev): -26.1693 -26.1693 -9.1954 -9.1954 -8.8227 -8.8227 -8.6801 -8.6801 -8.2484 -8.2484 -7.6528 -7.6528 -7.5297 -7.5297 3.3953 3.3953 3.4031 3.4031 3.5368 3.5368 4.3450 4.3450 4.3620 4.3620 5.4302 5.4302 6.5482 6.5482 6.5593 6.5593 7.2420 7.2420 13.1604 13.1604 13.2035 13.2035 13.7542 13.7542 13.9690 13.9690 k = 0.5000 0.5000 0.2105 ( 2888 PWs) bands (ev): -26.1690 -26.1690 -9.1873 -9.1873 -8.7952 -8.7952 -8.6659 -8.6659 -8.2528 -8.2528 -7.6666 -7.6666 -7.5467 -7.5467 3.4028 3.4028 3.4209 3.4209 3.5389 3.5389 4.3024 4.3024 4.3211 4.3211 5.3040 5.3040 6.6013 6.6013 6.6129 6.6129 7.2447 7.2447 13.1890 13.1890 13.2308 13.2308 13.7382 13.7382 13.9946 13.9946 k = 0.5000 0.5000 0.2237 ( 2896 PWs) bands (ev): -26.1687 -26.1687 -9.1790 -9.1790 -8.7670 -8.7670 -8.6509 -8.6509 -8.2572 -8.2572 -7.6809 -7.6809 -7.5644 -7.5644 3.4036 3.4036 3.4459 3.4459 3.5410 3.5410 4.2609 4.2609 4.2811 4.2811 5.1775 5.1775 6.6536 6.6536 6.6657 6.6657 7.2475 7.2475 13.2179 13.2179 13.2582 13.2582 13.7213 13.7213 14.0203 14.0203 k = 0.5000 0.5000 0.2368 ( 2896 PWs) bands (ev): -26.1683 -26.1683 -9.1704 -9.1704 -8.7384 -8.7384 -8.6350 -8.6350 -8.2615 -8.2615 -7.6956 -7.6956 -7.5829 -7.5829 3.4042 3.4042 3.4715 3.4715 3.5429 3.5429 4.2207 4.2207 4.2424 4.2424 5.0516 5.0516 6.7049 6.7049 6.7174 6.7174 7.2503 7.2503 13.2468 13.2468 13.2854 13.2854 13.7038 13.7038 14.0459 14.0459 k = 0.5000 0.5000 0.2500 ( 2888 PWs) bands (ev): -26.1680 -26.1680 -9.1617 -9.1617 -8.7095 -8.7095 -8.6182 -8.6182 -8.2656 -8.2656 -7.7106 -7.7106 -7.6020 -7.6020 3.4049 3.4049 3.4973 3.4973 3.5447 3.5447 4.1818 4.1818 4.2049 4.2049 4.9270 4.9270 6.7550 6.7550 6.7679 6.7679 7.2532 7.2532 13.2754 13.2754 13.3121 13.3121 13.6859 13.6859 14.0712 14.0712 k = 0.5000 0.5000 0.2632 ( 2904 PWs) bands (ev): -26.1677 -26.1677 -9.1529 -9.1529 -8.6807 -8.6807 -8.6005 -8.6005 -8.2695 -8.2695 -7.7260 -7.7260 -7.6217 -7.6217 3.4056 3.4056 3.5231 3.5231 3.5463 3.5463 4.1444 4.1444 4.1689 4.1689 4.8046 4.8046 6.8038 6.8038 6.8169 6.8169 7.2560 7.2560 13.3032 13.3032 13.3378 13.3378 13.6678 13.6678 14.0958 14.0958 k = 0.5000 0.5000 0.2763 ( 2904 PWs) bands (ev): -26.1674 -26.1674 -9.1441 -9.1441 -8.6523 -8.6523 -8.5816 -8.5816 -8.2732 -8.2732 -7.7415 -7.7415 -7.6419 -7.6419 3.4062 3.4062 3.5477 3.5477 3.5488 3.5488 4.1086 4.1086 4.1343 4.1343 4.6851 4.6851 6.8509 6.8509 6.8643 6.8643 7.2589 7.2589 13.3300 13.3300 13.3621 13.3621 13.6495 13.6495 14.1196 14.1196 k = 0.5000 0.5000 0.2895 ( 2904 PWs) bands (ev): -26.1671 -26.1671 -9.1353 -9.1353 -8.6247 -8.6247 -8.5616 -8.5616 -8.2766 -8.2766 -7.7572 -7.7572 -7.6626 -7.6626 3.4069 3.4069 3.5487 3.5487 3.5743 3.5743 4.0745 4.0745 4.1014 4.1014 4.5692 4.5692 6.8964 6.8964 6.9099 6.9099 7.2617 7.2617 13.3553 13.3553 13.3847 13.3847 13.6314 13.6314 14.1424 14.1424 k = 0.5000 0.5000 0.3026 ( 2912 PWs) bands (ev): -26.1668 -26.1668 -9.1265 -9.1265 -8.5983 -8.5983 -8.5404 -8.5404 -8.2796 -8.2796 -7.7728 -7.7728 -7.6837 -7.6837 3.4075 3.4075 3.5492 3.5492 3.5992 3.5992 4.0422 4.0422 4.0702 4.0702 4.4576 4.4576 6.9399 6.9399 6.9535 6.9535 7.2645 7.2645 13.3787 13.3787 13.4051 13.4051 13.6135 13.6135 14.1639 14.1639 k = 0.5000 0.5000 0.3158 ( 2916 PWs) bands (ev): -26.1665 -26.1665 -9.1179 -9.1179 -8.5732 -8.5732 -8.5181 -8.5181 -8.2824 -8.2824 -7.7884 -7.7884 -7.7050 -7.7050 3.4081 3.4081 3.5491 3.5491 3.6234 3.6234 4.0118 4.0118 4.0407 4.0407 4.3510 4.3510 6.9814 6.9814 6.9950 6.9950 7.2672 7.2672 13.3998 13.3998 13.4230 13.4230 13.5960 13.5960 14.1840 14.1840 k = 0.5000 0.5000 0.3289 ( 2916 PWs) bands (ev): -26.1662 -26.1662 -9.1096 -9.1096 -8.5496 -8.5496 -8.4948 -8.4948 -8.2847 -8.2847 -7.8037 -7.8037 -7.7264 -7.7264 3.4087 3.4087 3.5482 3.5482 3.6468 3.6468 3.9833 3.9833 4.0130 4.0130 4.2502 4.2502 7.0206 7.0206 7.0342 7.0342 7.2698 7.2698 13.4183 13.4183 13.4380 13.4380 13.5791 13.5791 14.2025 14.2025 k = 0.5000 0.5000 0.3421 ( 2892 PWs) bands (ev): -26.1660 -26.1660 -9.1014 -9.1014 -8.5273 -8.5273 -8.4709 -8.4709 -8.2866 -8.2866 -7.8188 -7.8188 -7.7479 -7.7479 3.4092 3.4092 3.5462 3.5462 3.6691 3.6691 3.9568 3.9568 3.9872 3.9872 4.1558 4.1558 7.0575 7.0575 7.0711 7.0711 7.2723 7.2723 13.4339 13.4339 13.4501 13.4501 13.5629 13.5629 14.2192 14.2192 k = 0.5000 0.5000 0.3553 ( 2892 PWs) bands (ev): -26.1657 -26.1657 -9.0937 -9.0937 -8.5062 -8.5062 -8.4471 -8.4471 -8.2882 -8.2882 -7.8334 -7.8334 -7.7692 -7.7692 3.4098 3.4098 3.5429 3.5429 3.6902 3.6902 3.9325 3.9325 3.9633 3.9633 4.0688 4.0688 7.0920 7.0920 7.1055 7.1055 7.2747 7.2747 13.4465 13.4465 13.4592 13.4592 13.5476 13.5476 14.2339 14.2340 k = 0.5000 0.5000 0.3684 ( 2892 PWs) bands (ev): -26.1655 -26.1655 -9.0863 -9.0863 -8.4862 -8.4862 -8.4238 -8.4238 -8.2894 -8.2894 -7.8474 -7.8474 -7.7903 -7.7903 3.4103 3.4103 3.5378 3.5378 3.7098 3.7098 3.9103 3.9103 3.9413 3.9413 3.9899 3.9899 7.1238 7.1238 7.1373 7.1373 7.2770 7.2770 13.4561 13.4561 13.4653 13.4653 13.5331 13.5331 14.2467 14.2467 k = 0.5000 0.5000 0.3816 ( 2900 PWs) bands (ev): -26.1652 -26.1652 -9.0795 -9.0795 -8.4671 -8.4671 -8.4014 -8.4014 -8.2902 -8.2902 -7.8607 -7.8607 -7.8110 -7.8110 3.4107 3.4107 3.5304 3.5304 3.7277 3.7277 3.8904 3.8904 3.9179 3.9179 3.9234 3.9234 7.1529 7.1529 7.1664 7.1664 7.2791 7.2791 13.4628 13.4628 13.4688 13.4688 13.5198 13.5198 14.2574 14.2574 k = 0.5000 0.5000 0.3947 ( 2900 PWs) bands (ev): -26.1650 -26.1650 -9.0732 -9.0732 -8.4490 -8.4490 -8.3804 -8.3804 -8.2907 -8.2907 -7.8732 -7.8732 -7.8309 -7.8309 3.4111 3.4111 3.5201 3.5201 3.7437 3.7437 3.8598 3.8598 3.8730 3.8730 3.9037 3.9037 7.1792 7.1792 7.1926 7.1926 7.2812 7.2812 13.4669 13.4669 13.4700 13.4700 13.5077 13.5077 14.2661 14.2661 k = 0.5000 0.5000 0.4079 ( 2900 PWs) bands (ev): -26.1649 -26.1649 -9.0674 -9.0674 -8.4320 -8.4320 -8.3609 -8.3609 -8.2909 -8.2909 -7.8847 -7.8847 -7.8499 -7.8499 3.4115 3.4115 3.5066 3.5066 3.7574 3.7574 3.8105 3.8105 3.8583 3.8583 3.8878 3.8878 7.2026 7.2026 7.2160 7.2160 7.2830 7.2830 13.4687 13.4687 13.4694 13.4694 13.4969 13.4969 14.2730 14.2731 k = 0.5000 0.5000 0.4211 ( 2900 PWs) bands (ev): -26.1647 -26.1647 -9.0624 -9.0624 -8.4164 -8.4164 -8.3433 -8.3433 -8.2909 -8.2909 -7.8950 -7.8950 -7.8677 -7.8677 3.4119 3.4119 3.4902 3.4902 3.7683 3.7683 3.7719 3.7719 3.8467 3.8467 3.8739 3.8739 7.2229 7.2229 7.2365 7.2365 7.2848 7.2848 13.4676 13.4676 13.4686 13.4686 13.4876 13.4876 14.2786 14.2787 k = 0.5000 0.5000 0.4342 ( 2896 PWs) bands (ev): -26.1646 -26.1646 -9.0580 -9.0580 -8.4025 -8.4025 -8.3277 -8.3277 -8.2907 -8.2907 -7.9041 -7.9041 -7.8839 -7.8839 3.4121 3.4121 3.4720 3.4720 3.7431 3.7431 3.7759 3.7759 3.8387 3.8387 3.8622 3.8622 7.2400 7.2400 7.2539 7.2539 7.2865 7.2865 13.4650 13.4650 13.4670 13.4670 13.4801 13.4801 14.2830 14.2832 k = 0.5000 0.5000 0.4474 ( 2880 PWs) bands (ev): -26.1644 -26.1644 -9.0543 -9.0543 -8.3904 -8.3904 -8.3145 -8.3145 -8.2904 -8.2904 -7.9117 -7.9117 -7.8981 -7.8981 3.4124 3.4124 3.4536 3.4536 3.7228 3.7228 3.7798 3.7798 3.8345 3.8345 3.8526 3.8526 7.2538 7.2538 7.2682 7.2682 7.2882 7.2882 13.4621 13.4621 13.4642 13.4642 13.4745 13.4745 14.2866 14.2867 k = 0.5000 0.5000 0.4605 ( 2872 PWs) bands (ev): -26.1643 -26.1643 -9.0515 -9.0515 -8.3806 -8.3806 -8.3039 -8.3039 -8.2901 -8.2901 -7.9178 -7.9178 -7.9098 -7.9098 3.4126 3.4126 3.4370 3.4370 3.7090 3.7090 3.7807 3.7807 3.8335 3.8335 3.8451 3.8451 7.2642 7.2642 7.2794 7.2794 7.2899 7.2899 13.4595 13.4595 13.4609 13.4609 13.4708 13.4708 14.2894 14.2897 k = 0.5000 0.5000 0.4737 ( 2872 PWs) bands (ev): -26.1643 -26.1643 -9.0494 -9.0494 -8.3734 -8.3734 -8.2960 -8.2960 -8.2899 -8.2899 -7.9223 -7.9223 -7.9186 -7.9186 3.4127 3.4127 3.4239 3.4239 3.7002 3.7002 3.7800 3.7800 3.8342 3.8342 3.8398 3.8398 7.2711 7.2711 7.2874 7.2874 7.2918 7.2918 13.4573 13.4573 13.4580 13.4580 13.4684 13.4684 14.2913 14.2924 k = 0.5000 0.5000 0.4868 ( 2872 PWs) bands (ev): -26.1642 -26.1642 -9.0481 -9.0481 -8.3689 -8.3689 -8.2912 -8.2912 -8.2897 -8.2897 -7.9250 -7.9250 -7.9240 -7.9240 3.4128 3.4128 3.4156 3.4156 3.6954 3.6954 3.7790 3.7790 3.8351 3.8351 3.8366 3.8366 7.2748 7.2748 7.2923 7.2923 7.2933 7.2933 13.4559 13.4559 13.4561 13.4561 13.4670 13.4670 14.2925 14.2929 k = 0.5000 0.5000 0.5000 ( 2872 PWs) bands (ev): -26.1642 -26.1642 -9.0477 -9.0477 -8.3674 -8.3674 -8.2896 -8.2896 -8.2896 -8.2896 -7.9259 -7.9259 -7.9259 -7.9259 3.4128 3.4128 3.4128 3.4128 3.6939 3.6939 3.7786 3.7786 3.8355 3.8355 3.8355 3.8355 7.2759 7.2759 7.2939 7.2939 7.2939 7.2939 13.4554 13.4554 13.4554 13.4554 13.4666 13.4666 14.2929 14.2929 Writing output data file SrZrO3.save init_run : 0.15s CPU 0.31s WALL ( 1 calls) electrons : 124.58s CPU 126.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 124.57s CPU 126.97s 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 : 0.02s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 294 calls) cegterg : 118.64s CPU 120.69s WALL ( 812 calls) Called by sum_band: Called by *egterg: h_psi : 45.88s CPU 47.27s WALL ( 14505 calls) s_psi : 2.13s CPU 2.21s WALL ( 14505 calls) g_psi : 0.17s CPU 0.19s WALL ( 13399 calls) cdiaghg : 63.66s CPU 64.69s WALL ( 13693 calls) cegterg:over : 3.81s CPU 3.94s WALL ( 13399 calls) cegterg:upda : 3.42s CPU 3.13s WALL ( 13399 calls) cegterg:last : 1.74s CPU 1.69s WALL ( 1719 calls) cdiaghg:chol : 3.18s CPU 3.25s WALL ( 13693 calls) cdiaghg:inve : 2.01s CPU 1.88s WALL ( 13693 calls) cdiaghg:para : 3.65s CPU 3.64s WALL ( 27386 calls) Called by h_psi: h_psi:vloc : 39.75s CPU 40.97s WALL ( 14505 calls) h_psi:vnl : 5.99s CPU 6.16s WALL ( 14505 calls) add_vuspsi : 2.86s CPU 2.94s WALL ( 14505 calls) General routines calbec : 3.10s CPU 3.19s WALL ( 14505 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 37.05s CPU 38.12s WALL ( 833300 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.12s WALL ( 588 calls) Parallel routines fft_scatter : 19.09s CPU 19.71s WALL ( 833323 calls) PWSCF : 2m14.46s CPU 2m26.73s WALL This run was terminated on: 21: 1:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=