Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:27:39 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: ./CaZrO3.save/ file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 24 7 1170 560 93 Max 41 25 8 1175 575 96 Sum 1473 889 277 42211 20377 3407 bravais-lattice index = 14 lattice parameter (alat) = 7.5400 a.u. unit-cell volume = 428.6622 (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)= 7.540007 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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) Ca 10.00 40.07800 Ca( 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= 307 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 2) = ( 0.0000000 0.0125000 -0.0000000), wk = 0.0032573 k( 3) = ( 0.0000000 0.0250000 -0.0000000), wk = 0.0032573 k( 4) = ( 0.0000000 0.0375000 -0.0000000), wk = 0.0032573 k( 5) = ( 0.0000000 0.0500000 -0.0000000), wk = 0.0032573 k( 6) = ( 0.0000000 0.0625000 -0.0000000), wk = 0.0032573 k( 7) = ( 0.0000000 0.0750000 -0.0000000), wk = 0.0032573 k( 8) = ( 0.0000000 0.0875000 -0.0000000), wk = 0.0032573 k( 9) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0032573 k( 10) = ( 0.0000000 0.1125000 -0.0000000), wk = 0.0032573 k( 11) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0032573 k( 12) = ( 0.0000000 0.1375000 -0.0000000), wk = 0.0032573 k( 13) = ( 0.0000000 0.1500000 -0.0000000), wk = 0.0032573 k( 14) = ( 0.0000000 0.1625000 -0.0000000), wk = 0.0032573 k( 15) = ( 0.0000000 0.1750000 -0.0000000), wk = 0.0032573 k( 16) = ( 0.0000000 0.1875000 -0.0000000), wk = 0.0032573 k( 17) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0032573 k( 18) = ( 0.0000000 0.2125000 -0.0000000), wk = 0.0032573 k( 19) = ( 0.0000000 0.2250000 -0.0000000), wk = 0.0032573 k( 20) = ( 0.0000000 0.2375000 -0.0000000), wk = 0.0032573 k( 21) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0032573 k( 22) = ( 0.0000000 0.2625000 -0.0000000), wk = 0.0032573 k( 23) = ( 0.0000000 0.2750000 -0.0000000), wk = 0.0032573 k( 24) = ( 0.0000000 0.2875000 -0.0000000), wk = 0.0032573 k( 25) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0032573 k( 26) = ( 0.0000000 0.3125000 -0.0000000), wk = 0.0032573 k( 27) = ( 0.0000000 0.3250000 -0.0000000), wk = 0.0032573 k( 28) = ( 0.0000000 0.3375000 -0.0000000), wk = 0.0032573 k( 29) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0032573 k( 30) = ( 0.0000000 0.3625000 -0.0000000), wk = 0.0032573 k( 31) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0032573 k( 32) = ( 0.0000000 0.3875000 -0.0000000), wk = 0.0032573 k( 33) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0032573 k( 34) = ( 0.0000000 0.4125000 -0.0000000), wk = 0.0032573 k( 35) = ( 0.0000000 0.4250000 -0.0000000), wk = 0.0032573 k( 36) = ( 0.0000000 0.4375000 -0.0000000), wk = 0.0032573 k( 37) = ( 0.0000000 0.4500000 -0.0000000), wk = 0.0032573 k( 38) = ( 0.0000000 0.4625000 -0.0000000), wk = 0.0032573 k( 39) = ( 0.0000000 0.4750000 -0.0000000), wk = 0.0032573 k( 40) = ( 0.0000000 0.4875000 -0.0000000), wk = 0.0032573 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032573 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032573 k( 43) = ( 0.0125000 0.5000000 -0.0000000), wk = 0.0032573 k( 44) = ( 0.0250000 0.5000000 -0.0000000), wk = 0.0032573 k( 45) = ( 0.0375000 0.5000000 -0.0000000), wk = 0.0032573 k( 46) = ( 0.0500000 0.5000000 -0.0000000), wk = 0.0032573 k( 47) = ( 0.0625000 0.5000000 -0.0000000), wk = 0.0032573 k( 48) = ( 0.0750000 0.5000000 -0.0000000), wk = 0.0032573 k( 49) = ( 0.0875000 0.5000000 -0.0000000), wk = 0.0032573 k( 50) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0032573 k( 51) = ( 0.1125000 0.5000000 -0.0000000), wk = 0.0032573 k( 52) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0032573 k( 53) = ( 0.1375000 0.5000000 -0.0000000), wk = 0.0032573 k( 54) = ( 0.1500000 0.5000000 -0.0000000), wk = 0.0032573 k( 55) = ( 0.1625000 0.5000000 -0.0000000), wk = 0.0032573 k( 56) = ( 0.1750000 0.5000000 -0.0000000), wk = 0.0032573 k( 57) = ( 0.1875000 0.5000000 -0.0000000), wk = 0.0032573 k( 58) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0032573 k( 59) = ( 0.2125000 0.5000000 -0.0000000), wk = 0.0032573 k( 60) = ( 0.2250000 0.5000000 -0.0000000), wk = 0.0032573 k( 61) = ( 0.2375000 0.5000000 -0.0000000), wk = 0.0032573 k( 62) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0032573 k( 63) = ( 0.2625000 0.5000000 -0.0000000), wk = 0.0032573 k( 64) = ( 0.2750000 0.5000000 -0.0000000), wk = 0.0032573 k( 65) = ( 0.2875000 0.5000000 -0.0000000), wk = 0.0032573 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032573 k( 67) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0032573 k( 68) = ( 0.3250000 0.5000000 -0.0000000), wk = 0.0032573 k( 69) = ( 0.3375000 0.5000000 -0.0000000), wk = 0.0032573 k( 70) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0032573 k( 71) = ( 0.3625000 0.5000000 -0.0000000), wk = 0.0032573 k( 72) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0032573 k( 73) = ( 0.3875000 0.5000000 -0.0000000), wk = 0.0032573 k( 74) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0032573 k( 75) = ( 0.4125000 0.5000000 -0.0000000), wk = 0.0032573 k( 76) = ( 0.4250000 0.5000000 -0.0000000), wk = 0.0032573 k( 77) = ( 0.4375000 0.5000000 -0.0000000), wk = 0.0032573 k( 78) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0032573 k( 79) = ( 0.4625000 0.5000000 -0.0000000), wk = 0.0032573 k( 80) = ( 0.4750000 0.5000000 -0.0000000), wk = 0.0032573 k( 81) = ( 0.4875000 0.5000000 -0.0000000), wk = 0.0032573 k( 82) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032573 k( 83) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032573 k( 84) = ( 0.4910714 0.4910714 -0.0000000), wk = 0.0032573 k( 85) = ( 0.4821429 0.4821429 -0.0000000), wk = 0.0032573 k( 86) = ( 0.4732143 0.4732143 -0.0000000), wk = 0.0032573 k( 87) = ( 0.4642857 0.4642857 -0.0000000), wk = 0.0032573 k( 88) = ( 0.4553571 0.4553571 -0.0000000), wk = 0.0032573 k( 89) = ( 0.4464286 0.4464286 -0.0000000), wk = 0.0032573 k( 90) = ( 0.4375000 0.4375000 -0.0000000), wk = 0.0032573 k( 91) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0032573 k( 92) = ( 0.4196429 0.4196429 -0.0000000), wk = 0.0032573 k( 93) = ( 0.4107143 0.4107143 -0.0000000), wk = 0.0032573 k( 94) = ( 0.4017857 0.4017857 -0.0000000), wk = 0.0032573 k( 95) = ( 0.3928571 0.3928571 -0.0000000), wk = 0.0032573 k( 96) = ( 0.3839286 0.3839286 -0.0000000), wk = 0.0032573 k( 97) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0032573 k( 98) = ( 0.3660714 0.3660714 -0.0000000), wk = 0.0032573 k( 99) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0032573 k( 100) = ( 0.3482143 0.3482143 -0.0000000), wk = 0.0032573 k( 101) = ( 0.3392857 0.3392857 -0.0000000), wk = 0.0032573 k( 102) = ( 0.3303571 0.3303571 -0.0000000), wk = 0.0032573 k( 103) = ( 0.3214286 0.3214286 -0.0000000), wk = 0.0032573 k( 104) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0032573 k( 105) = ( 0.3035714 0.3035714 -0.0000000), wk = 0.0032573 k( 106) = ( 0.2946429 0.2946429 -0.0000000), wk = 0.0032573 k( 107) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0032573 k( 108) = ( 0.2767857 0.2767857 -0.0000000), wk = 0.0032573 k( 109) = ( 0.2678571 0.2678571 -0.0000000), wk = 0.0032573 k( 110) = ( 0.2589286 0.2589286 -0.0000000), wk = 0.0032573 k( 111) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0032573 k( 112) = ( 0.2410714 0.2410714 -0.0000000), wk = 0.0032573 k( 113) = ( 0.2321429 0.2321429 -0.0000000), wk = 0.0032573 k( 114) = ( 0.2232143 0.2232143 -0.0000000), wk = 0.0032573 k( 115) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0032573 k( 116) = ( 0.2053571 0.2053571 -0.0000000), wk = 0.0032573 k( 117) = ( 0.1964286 0.1964286 -0.0000000), wk = 0.0032573 k( 118) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0032573 k( 119) = ( 0.1785714 0.1785714 -0.0000000), wk = 0.0032573 k( 120) = ( 0.1696429 0.1696429 -0.0000000), wk = 0.0032573 k( 121) = ( 0.1607143 0.1607143 -0.0000000), wk = 0.0032573 k( 122) = ( 0.1517857 0.1517857 -0.0000000), wk = 0.0032573 k( 123) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0032573 k( 124) = ( 0.1339286 0.1339286 -0.0000000), wk = 0.0032573 k( 125) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0032573 k( 126) = ( 0.1160714 0.1160714 -0.0000000), wk = 0.0032573 k( 127) = ( 0.1071429 0.1071429 -0.0000000), wk = 0.0032573 k( 128) = ( 0.0982143 0.0982143 -0.0000000), wk = 0.0032573 k( 129) = ( 0.0892857 0.0892857 -0.0000000), wk = 0.0032573 k( 130) = ( 0.0803571 0.0803571 -0.0000000), wk = 0.0032573 k( 131) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0032573 k( 132) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0032573 k( 133) = ( 0.0535714 0.0535714 -0.0000000), wk = 0.0032573 k( 134) = ( 0.0446429 0.0446429 -0.0000000), wk = 0.0032573 k( 135) = ( 0.0357143 0.0357143 -0.0000000), wk = 0.0032573 k( 136) = ( 0.0267857 0.0267857 -0.0000000), wk = 0.0032573 k( 137) = ( 0.0178571 0.0178571 -0.0000000), wk = 0.0032573 k( 138) = ( 0.0089286 0.0089286 -0.0000000), wk = 0.0032573 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 141) = ( 0.0072464 0.0072464 0.0072464), wk = 0.0032573 k( 142) = ( 0.0144928 0.0144927 0.0144927), wk = 0.0032573 k( 143) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0032573 k( 144) = ( 0.0289855 0.0289855 0.0289855), wk = 0.0032573 k( 145) = ( 0.0362319 0.0362319 0.0362319), wk = 0.0032573 k( 146) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0032573 k( 147) = ( 0.0507246 0.0507246 0.0507246), wk = 0.0032573 k( 148) = ( 0.0579710 0.0579710 0.0579710), wk = 0.0032573 k( 149) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0032573 k( 150) = ( 0.0724638 0.0724638 0.0724638), wk = 0.0032573 k( 151) = ( 0.0797101 0.0797101 0.0797101), wk = 0.0032573 k( 152) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0032573 k( 153) = ( 0.0942029 0.0942029 0.0942029), wk = 0.0032573 k( 154) = ( 0.1014493 0.1014493 0.1014493), wk = 0.0032573 k( 155) = ( 0.1086957 0.1086956 0.1086956), wk = 0.0032573 k( 156) = ( 0.1159420 0.1159420 0.1159420), wk = 0.0032573 k( 157) = ( 0.1231884 0.1231884 0.1231884), wk = 0.0032573 k( 158) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0032573 k( 159) = ( 0.1376812 0.1376812 0.1376812), wk = 0.0032573 k( 160) = ( 0.1449275 0.1449275 0.1449275), wk = 0.0032573 k( 161) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0032573 k( 162) = ( 0.1594203 0.1594203 0.1594203), wk = 0.0032573 k( 163) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0032573 k( 164) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0032573 k( 165) = ( 0.1811594 0.1811594 0.1811594), wk = 0.0032573 k( 166) = ( 0.1884058 0.1884058 0.1884058), wk = 0.0032573 k( 167) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0032573 k( 168) = ( 0.2028986 0.2028985 0.2028985), wk = 0.0032573 k( 169) = ( 0.2101449 0.2101449 0.2101449), wk = 0.0032573 k( 170) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0032573 k( 171) = ( 0.2246377 0.2246377 0.2246377), wk = 0.0032573 k( 172) = ( 0.2318841 0.2318841 0.2318841), wk = 0.0032573 k( 173) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0032573 k( 174) = ( 0.2463768 0.2463768 0.2463768), wk = 0.0032573 k( 175) = ( 0.2536232 0.2536232 0.2536232), wk = 0.0032573 k( 176) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0032573 k( 177) = ( 0.2681159 0.2681159 0.2681159), wk = 0.0032573 k( 178) = ( 0.2753623 0.2753623 0.2753623), wk = 0.0032573 k( 179) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0032573 k( 180) = ( 0.2898551 0.2898551 0.2898551), wk = 0.0032573 k( 181) = ( 0.2971014 0.2971014 0.2971014), wk = 0.0032573 k( 182) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0032573 k( 183) = ( 0.3115942 0.3115942 0.3115942), wk = 0.0032573 k( 184) = ( 0.3188406 0.3188406 0.3188406), wk = 0.0032573 k( 185) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0032573 k( 186) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0032573 k( 187) = ( 0.3405797 0.3405797 0.3405797), wk = 0.0032573 k( 188) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0032573 k( 189) = ( 0.3550725 0.3550725 0.3550725), wk = 0.0032573 k( 190) = ( 0.3623188 0.3623188 0.3623188), wk = 0.0032573 k( 191) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0032573 k( 192) = ( 0.3768116 0.3768116 0.3768116), wk = 0.0032573 k( 193) = ( 0.3840580 0.3840580 0.3840580), wk = 0.0032573 k( 194) = ( 0.3913044 0.3913043 0.3913043), wk = 0.0032573 k( 195) = ( 0.3985507 0.3985507 0.3985507), wk = 0.0032573 k( 196) = ( 0.4057971 0.4057971 0.4057971), wk = 0.0032573 k( 197) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0032573 k( 198) = ( 0.4202899 0.4202899 0.4202899), wk = 0.0032573 k( 199) = ( 0.4275362 0.4275362 0.4275362), wk = 0.0032573 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0032573 k( 201) = ( 0.4420290 0.4420290 0.4420290), wk = 0.0032573 k( 202) = ( 0.4492754 0.4492754 0.4492754), wk = 0.0032573 k( 203) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0032573 k( 204) = ( 0.4637681 0.4637681 0.4637681), wk = 0.0032573 k( 205) = ( 0.4710145 0.4710145 0.4710145), wk = 0.0032573 k( 206) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0032573 k( 207) = ( 0.4855073 0.4855072 0.4855072), wk = 0.0032573 k( 208) = ( 0.4927536 0.4927536 0.4927536), wk = 0.0032573 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 210) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 211) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032573 k( 212) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032573 k( 213) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032573 k( 214) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032573 k( 215) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032573 k( 216) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032573 k( 217) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032573 k( 218) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032573 k( 219) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032573 k( 220) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032573 k( 221) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032573 k( 222) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032573 k( 223) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032573 k( 224) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032573 k( 225) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032573 k( 226) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032573 k( 227) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032573 k( 228) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032573 k( 229) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032573 k( 230) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032573 k( 231) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032573 k( 232) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032573 k( 233) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032573 k( 234) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032573 k( 235) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032573 k( 236) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032573 k( 237) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032573 k( 238) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032573 k( 239) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032573 k( 240) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032573 k( 241) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032573 k( 242) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032573 k( 243) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032573 k( 244) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032573 k( 245) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032573 k( 246) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032573 k( 247) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032573 k( 248) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032573 k( 249) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032573 k( 250) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032573 k( 251) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032573 k( 252) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032573 k( 253) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032573 k( 254) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032573 k( 255) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032573 k( 256) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032573 k( 257) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032573 k( 258) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032573 k( 259) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032573 k( 260) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032573 k( 261) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032573 k( 262) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032573 k( 263) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032573 k( 264) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032573 k( 265) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032573 k( 266) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032573 k( 267) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032573 k( 268) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032573 k( 269) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032573 k( 270) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032573 k( 271) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032573 k( 272) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032573 k( 273) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032573 k( 274) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032573 k( 275) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032573 k( 276) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032573 k( 277) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032573 k( 278) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032573 k( 279) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032573 k( 280) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032573 k( 281) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032573 k( 282) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032573 k( 283) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032573 k( 284) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032573 k( 285) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032573 k( 286) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032573 k( 287) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032573 k( 288) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032573 k( 289) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032573 k( 290) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032573 k( 291) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032573 k( 292) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032573 k( 293) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032573 k( 294) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032573 k( 295) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032573 k( 296) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032573 k( 297) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032573 k( 298) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032573 k( 299) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032573 k( 300) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032573 k( 301) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032573 k( 302) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032573 k( 303) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032573 k( 304) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032573 k( 305) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032573 k( 306) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032573 k( 307) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 2) = ( 0.0000000 0.0125000 0.0000000), wk = 0.0032573 k( 3) = ( 0.0000000 0.0250000 0.0000000), wk = 0.0032573 k( 4) = ( 0.0000000 0.0375000 0.0000000), wk = 0.0032573 k( 5) = ( 0.0000000 0.0500000 0.0000000), wk = 0.0032573 k( 6) = ( 0.0000000 0.0625000 0.0000000), wk = 0.0032573 k( 7) = ( 0.0000000 0.0750000 0.0000000), wk = 0.0032573 k( 8) = ( 0.0000000 0.0875000 0.0000000), wk = 0.0032573 k( 9) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0032573 k( 10) = ( 0.0000000 0.1125000 0.0000000), wk = 0.0032573 k( 11) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0032573 k( 12) = ( 0.0000000 0.1375000 0.0000000), wk = 0.0032573 k( 13) = ( 0.0000000 0.1500000 0.0000000), wk = 0.0032573 k( 14) = ( 0.0000000 0.1625000 0.0000000), wk = 0.0032573 k( 15) = ( 0.0000000 0.1750000 0.0000000), wk = 0.0032573 k( 16) = ( 0.0000000 0.1875000 0.0000000), wk = 0.0032573 k( 17) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0032573 k( 18) = ( 0.0000000 0.2125000 0.0000000), wk = 0.0032573 k( 19) = ( 0.0000000 0.2250000 0.0000000), wk = 0.0032573 k( 20) = ( 0.0000000 0.2375000 0.0000000), wk = 0.0032573 k( 21) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0032573 k( 22) = ( 0.0000000 0.2625000 0.0000000), wk = 0.0032573 k( 23) = ( 0.0000000 0.2750000 0.0000000), wk = 0.0032573 k( 24) = ( 0.0000000 0.2875000 0.0000000), wk = 0.0032573 k( 25) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0032573 k( 26) = ( 0.0000000 0.3125000 0.0000000), wk = 0.0032573 k( 27) = ( 0.0000000 0.3250000 0.0000000), wk = 0.0032573 k( 28) = ( 0.0000000 0.3375000 0.0000000), wk = 0.0032573 k( 29) = ( 0.0000000 0.3500000 0.0000000), wk = 0.0032573 k( 30) = ( 0.0000000 0.3625000 0.0000000), wk = 0.0032573 k( 31) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0032573 k( 32) = ( 0.0000000 0.3875000 0.0000000), wk = 0.0032573 k( 33) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0032573 k( 34) = ( 0.0000000 0.4125000 0.0000000), wk = 0.0032573 k( 35) = ( 0.0000000 0.4250000 0.0000000), wk = 0.0032573 k( 36) = ( 0.0000000 0.4375000 0.0000000), wk = 0.0032573 k( 37) = ( 0.0000000 0.4500000 0.0000000), wk = 0.0032573 k( 38) = ( 0.0000000 0.4625000 0.0000000), wk = 0.0032573 k( 39) = ( 0.0000000 0.4750000 0.0000000), wk = 0.0032573 k( 40) = ( 0.0000000 0.4875000 0.0000000), wk = 0.0032573 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032573 k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032573 k( 43) = ( 0.0125000 0.5000000 0.0000000), wk = 0.0032573 k( 44) = ( 0.0250000 0.5000000 0.0000000), wk = 0.0032573 k( 45) = ( 0.0375000 0.5000000 0.0000000), wk = 0.0032573 k( 46) = ( 0.0500000 0.5000000 0.0000000), wk = 0.0032573 k( 47) = ( 0.0625000 0.5000000 0.0000000), wk = 0.0032573 k( 48) = ( 0.0750000 0.5000000 0.0000000), wk = 0.0032573 k( 49) = ( 0.0875000 0.5000000 0.0000000), wk = 0.0032573 k( 50) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0032573 k( 51) = ( 0.1125000 0.5000000 0.0000000), wk = 0.0032573 k( 52) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0032573 k( 53) = ( 0.1375000 0.5000000 0.0000000), wk = 0.0032573 k( 54) = ( 0.1500000 0.5000000 0.0000000), wk = 0.0032573 k( 55) = ( 0.1625000 0.5000000 0.0000000), wk = 0.0032573 k( 56) = ( 0.1750000 0.5000000 0.0000000), wk = 0.0032573 k( 57) = ( 0.1875000 0.5000000 0.0000000), wk = 0.0032573 k( 58) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0032573 k( 59) = ( 0.2125000 0.5000000 0.0000000), wk = 0.0032573 k( 60) = ( 0.2250000 0.5000000 0.0000000), wk = 0.0032573 k( 61) = ( 0.2375000 0.5000000 0.0000000), wk = 0.0032573 k( 62) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0032573 k( 63) = ( 0.2625000 0.5000000 0.0000000), wk = 0.0032573 k( 64) = ( 0.2750000 0.5000000 0.0000000), wk = 0.0032573 k( 65) = ( 0.2875000 0.5000000 0.0000000), wk = 0.0032573 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032573 k( 67) = ( 0.3125000 0.5000000 0.0000000), wk = 0.0032573 k( 68) = ( 0.3250000 0.5000000 0.0000000), wk = 0.0032573 k( 69) = ( 0.3375000 0.5000000 0.0000000), wk = 0.0032573 k( 70) = ( 0.3500000 0.5000000 0.0000000), wk = 0.0032573 k( 71) = ( 0.3625000 0.5000000 0.0000000), wk = 0.0032573 k( 72) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0032573 k( 73) = ( 0.3875000 0.5000000 0.0000000), wk = 0.0032573 k( 74) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0032573 k( 75) = ( 0.4125000 0.5000000 0.0000000), wk = 0.0032573 k( 76) = ( 0.4250000 0.5000000 0.0000000), wk = 0.0032573 k( 77) = ( 0.4375000 0.5000000 0.0000000), wk = 0.0032573 k( 78) = ( 0.4500000 0.5000000 0.0000000), wk = 0.0032573 k( 79) = ( 0.4625000 0.5000000 0.0000000), wk = 0.0032573 k( 80) = ( 0.4750000 0.5000000 0.0000000), wk = 0.0032573 k( 81) = ( 0.4875000 0.5000000 0.0000000), wk = 0.0032573 k( 82) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032573 k( 83) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032573 k( 84) = ( 0.4910714 0.4910714 0.0000000), wk = 0.0032573 k( 85) = ( 0.4821429 0.4821429 0.0000000), wk = 0.0032573 k( 86) = ( 0.4732143 0.4732143 0.0000000), wk = 0.0032573 k( 87) = ( 0.4642857 0.4642857 0.0000000), wk = 0.0032573 k( 88) = ( 0.4553571 0.4553571 0.0000000), wk = 0.0032573 k( 89) = ( 0.4464286 0.4464286 0.0000000), wk = 0.0032573 k( 90) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0032573 k( 91) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0032573 k( 92) = ( 0.4196429 0.4196429 0.0000000), wk = 0.0032573 k( 93) = ( 0.4107143 0.4107143 0.0000000), wk = 0.0032573 k( 94) = ( 0.4017857 0.4017857 0.0000000), wk = 0.0032573 k( 95) = ( 0.3928571 0.3928571 0.0000000), wk = 0.0032573 k( 96) = ( 0.3839286 0.3839286 0.0000000), wk = 0.0032573 k( 97) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0032573 k( 98) = ( 0.3660714 0.3660714 0.0000000), wk = 0.0032573 k( 99) = ( 0.3571429 0.3571429 0.0000000), wk = 0.0032573 k( 100) = ( 0.3482143 0.3482143 0.0000000), wk = 0.0032573 k( 101) = ( 0.3392857 0.3392857 0.0000000), wk = 0.0032573 k( 102) = ( 0.3303571 0.3303571 0.0000000), wk = 0.0032573 k( 103) = ( 0.3214286 0.3214286 0.0000000), wk = 0.0032573 k( 104) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0032573 k( 105) = ( 0.3035714 0.3035714 0.0000000), wk = 0.0032573 k( 106) = ( 0.2946429 0.2946429 0.0000000), wk = 0.0032573 k( 107) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0032573 k( 108) = ( 0.2767857 0.2767857 0.0000000), wk = 0.0032573 k( 109) = ( 0.2678571 0.2678571 0.0000000), wk = 0.0032573 k( 110) = ( 0.2589286 0.2589286 0.0000000), wk = 0.0032573 k( 111) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0032573 k( 112) = ( 0.2410714 0.2410714 0.0000000), wk = 0.0032573 k( 113) = ( 0.2321429 0.2321429 0.0000000), wk = 0.0032573 k( 114) = ( 0.2232143 0.2232143 0.0000000), wk = 0.0032573 k( 115) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0032573 k( 116) = ( 0.2053571 0.2053571 0.0000000), wk = 0.0032573 k( 117) = ( 0.1964286 0.1964286 0.0000000), wk = 0.0032573 k( 118) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0032573 k( 119) = ( 0.1785714 0.1785714 0.0000000), wk = 0.0032573 k( 120) = ( 0.1696429 0.1696429 0.0000000), wk = 0.0032573 k( 121) = ( 0.1607143 0.1607143 0.0000000), wk = 0.0032573 k( 122) = ( 0.1517857 0.1517857 0.0000000), wk = 0.0032573 k( 123) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0032573 k( 124) = ( 0.1339286 0.1339286 0.0000000), wk = 0.0032573 k( 125) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0032573 k( 126) = ( 0.1160714 0.1160714 0.0000000), wk = 0.0032573 k( 127) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0032573 k( 128) = ( 0.0982143 0.0982143 0.0000000), wk = 0.0032573 k( 129) = ( 0.0892857 0.0892857 0.0000000), wk = 0.0032573 k( 130) = ( 0.0803571 0.0803571 0.0000000), wk = 0.0032573 k( 131) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0032573 k( 132) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0032573 k( 133) = ( 0.0535714 0.0535714 0.0000000), wk = 0.0032573 k( 134) = ( 0.0446429 0.0446429 0.0000000), wk = 0.0032573 k( 135) = ( 0.0357143 0.0357143 0.0000000), wk = 0.0032573 k( 136) = ( 0.0267857 0.0267857 0.0000000), wk = 0.0032573 k( 137) = ( 0.0178571 0.0178571 0.0000000), wk = 0.0032573 k( 138) = ( 0.0089286 0.0089286 0.0000000), wk = 0.0032573 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 141) = ( 0.0072464 0.0072464 0.0072464), wk = 0.0032573 k( 142) = ( 0.0144928 0.0144928 0.0144928), wk = 0.0032573 k( 143) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0032573 k( 144) = ( 0.0289855 0.0289855 0.0289855), wk = 0.0032573 k( 145) = ( 0.0362319 0.0362319 0.0362319), wk = 0.0032573 k( 146) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0032573 k( 147) = ( 0.0507246 0.0507246 0.0507246), wk = 0.0032573 k( 148) = ( 0.0579710 0.0579710 0.0579710), wk = 0.0032573 k( 149) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0032573 k( 150) = ( 0.0724638 0.0724638 0.0724638), wk = 0.0032573 k( 151) = ( 0.0797101 0.0797101 0.0797101), wk = 0.0032573 k( 152) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0032573 k( 153) = ( 0.0942029 0.0942029 0.0942029), wk = 0.0032573 k( 154) = ( 0.1014493 0.1014493 0.1014493), wk = 0.0032573 k( 155) = ( 0.1086957 0.1086957 0.1086957), wk = 0.0032573 k( 156) = ( 0.1159420 0.1159420 0.1159420), wk = 0.0032573 k( 157) = ( 0.1231884 0.1231884 0.1231884), wk = 0.0032573 k( 158) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0032573 k( 159) = ( 0.1376812 0.1376812 0.1376812), wk = 0.0032573 k( 160) = ( 0.1449275 0.1449275 0.1449275), wk = 0.0032573 k( 161) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0032573 k( 162) = ( 0.1594203 0.1594203 0.1594203), wk = 0.0032573 k( 163) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0032573 k( 164) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0032573 k( 165) = ( 0.1811594 0.1811594 0.1811594), wk = 0.0032573 k( 166) = ( 0.1884058 0.1884058 0.1884058), wk = 0.0032573 k( 167) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0032573 k( 168) = ( 0.2028986 0.2028986 0.2028986), wk = 0.0032573 k( 169) = ( 0.2101449 0.2101449 0.2101449), wk = 0.0032573 k( 170) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0032573 k( 171) = ( 0.2246377 0.2246377 0.2246377), wk = 0.0032573 k( 172) = ( 0.2318841 0.2318841 0.2318841), wk = 0.0032573 k( 173) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0032573 k( 174) = ( 0.2463768 0.2463768 0.2463768), wk = 0.0032573 k( 175) = ( 0.2536232 0.2536232 0.2536232), wk = 0.0032573 k( 176) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0032573 k( 177) = ( 0.2681159 0.2681159 0.2681159), wk = 0.0032573 k( 178) = ( 0.2753623 0.2753623 0.2753623), wk = 0.0032573 k( 179) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0032573 k( 180) = ( 0.2898551 0.2898551 0.2898551), wk = 0.0032573 k( 181) = ( 0.2971014 0.2971014 0.2971014), wk = 0.0032573 k( 182) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0032573 k( 183) = ( 0.3115942 0.3115942 0.3115942), wk = 0.0032573 k( 184) = ( 0.3188406 0.3188406 0.3188406), wk = 0.0032573 k( 185) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0032573 k( 186) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0032573 k( 187) = ( 0.3405797 0.3405797 0.3405797), wk = 0.0032573 k( 188) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0032573 k( 189) = ( 0.3550725 0.3550725 0.3550725), wk = 0.0032573 k( 190) = ( 0.3623188 0.3623188 0.3623188), wk = 0.0032573 k( 191) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0032573 k( 192) = ( 0.3768116 0.3768116 0.3768116), wk = 0.0032573 k( 193) = ( 0.3840580 0.3840580 0.3840580), wk = 0.0032573 k( 194) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0032573 k( 195) = ( 0.3985507 0.3985507 0.3985507), wk = 0.0032573 k( 196) = ( 0.4057971 0.4057971 0.4057971), wk = 0.0032573 k( 197) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0032573 k( 198) = ( 0.4202899 0.4202899 0.4202899), wk = 0.0032573 k( 199) = ( 0.4275362 0.4275362 0.4275362), wk = 0.0032573 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0032573 k( 201) = ( 0.4420290 0.4420290 0.4420290), wk = 0.0032573 k( 202) = ( 0.4492754 0.4492754 0.4492754), wk = 0.0032573 k( 203) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0032573 k( 204) = ( 0.4637681 0.4637681 0.4637681), wk = 0.0032573 k( 205) = ( 0.4710145 0.4710145 0.4710145), wk = 0.0032573 k( 206) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0032573 k( 207) = ( 0.4855073 0.4855073 0.4855073), wk = 0.0032573 k( 208) = ( 0.4927536 0.4927536 0.4927536), wk = 0.0032573 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 210) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 211) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032573 k( 212) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032573 k( 213) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032573 k( 214) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032573 k( 215) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032573 k( 216) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032573 k( 217) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032573 k( 218) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032573 k( 219) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032573 k( 220) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032573 k( 221) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032573 k( 222) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032573 k( 223) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032573 k( 224) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032573 k( 225) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032573 k( 226) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032573 k( 227) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032573 k( 228) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032573 k( 229) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032573 k( 230) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032573 k( 231) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032573 k( 232) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032573 k( 233) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032573 k( 234) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032573 k( 235) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032573 k( 236) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032573 k( 237) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032573 k( 238) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032573 k( 239) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032573 k( 240) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032573 k( 241) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032573 k( 242) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032573 k( 243) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032573 k( 244) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032573 k( 245) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032573 k( 246) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032573 k( 247) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032573 k( 248) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032573 k( 249) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032573 k( 250) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032573 k( 251) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032573 k( 252) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032573 k( 253) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032573 k( 254) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032573 k( 255) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032573 k( 256) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032573 k( 257) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032573 k( 258) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032573 k( 259) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032573 k( 260) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032573 k( 261) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032573 k( 262) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032573 k( 263) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032573 k( 264) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032573 k( 265) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032573 k( 266) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032573 k( 267) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032573 k( 268) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032573 k( 269) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032573 k( 270) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032573 k( 271) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032573 k( 272) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032573 k( 273) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032573 k( 274) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032573 k( 275) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032573 k( 276) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032573 k( 277) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032573 k( 278) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032573 k( 279) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032573 k( 280) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032573 k( 281) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032573 k( 282) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032573 k( 283) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032573 k( 284) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032573 k( 285) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032573 k( 286) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032573 k( 287) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032573 k( 288) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032573 k( 289) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032573 k( 290) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032573 k( 291) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032573 k( 292) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032573 k( 293) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032573 k( 294) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032573 k( 295) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032573 k( 296) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032573 k( 297) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032573 k( 298) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032573 k( 299) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032573 k( 300) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032573 k( 301) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032573 k( 302) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032573 k( 303) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032573 k( 304) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032573 k( 305) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032573 k( 306) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032573 k( 307) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 Dense grid: 42211 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 20377 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 156, 40) NL pseudopotentials 0.11 Mb ( 78, 92) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1175) G-vector shells 0.00 Mb ( 281) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 156, 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 : ./CaZrO3.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 3.6 secs Computing kpt #: 2 total cpu time spent up to now is 3.9 secs Computing kpt #: 3 total cpu time spent up to now is 4.3 secs Computing kpt #: 4 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 5.1 secs Computing kpt #: 5 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 6.3 secs Computing kpt #: 6 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 7.1 secs Computing kpt #: 7 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 8.0 secs Computing kpt #: 8 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 8.9 secs Computing kpt #: 9 total cpu time spent up to now is 9.5 secs Computing kpt #: 10 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 10.5 secs Computing kpt #: 11 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 11.4 secs Computing kpt #: 12 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 12.3 secs Computing kpt #: 13 total cpu time spent up to now is 12.9 secs Computing kpt #: 14 total cpu time spent up to now is 13.7 secs Computing kpt #: 15 total cpu time spent up to now is 14.3 secs Computing kpt #: 16 total cpu time spent up to now is 15.2 secs Computing kpt #: 17 total cpu time spent up to now is 15.7 secs Computing kpt #: 18 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 16.6 secs Computing kpt #: 19 total cpu time spent up to now is 17.1 secs Computing kpt #: 20 total cpu time spent up to now is 18.0 secs Computing kpt #: 21 total cpu time spent up to now is 18.5 secs Computing kpt #: 22 total cpu time spent up to now is 19.4 secs Computing kpt #: 23 total cpu time spent up to now is 20.2 secs Computing kpt #: 24 total cpu time spent up to now is 20.9 secs Computing kpt #: 25 total cpu time spent up to now is 21.5 secs Computing kpt #: 26 total cpu time spent up to now is 22.1 secs Computing kpt #: 27 total cpu time spent up to now is 22.8 secs Computing kpt #: 28 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 23.8 secs Computing kpt #: 29 total cpu time spent up to now is 24.7 secs Computing kpt #: 30 total cpu time spent up to now is 25.6 secs Computing kpt #: 31 total cpu time spent up to now is 26.4 secs Computing kpt #: 32 total cpu time spent up to now is 27.1 secs Computing kpt #: 33 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 28.1 secs Computing kpt #: 34 total cpu time spent up to now is 28.8 secs Computing kpt #: 35 total cpu time spent up to now is 29.4 secs Computing kpt #: 36 total cpu time spent up to now is 30.1 secs Computing kpt #: 37 total cpu time spent up to now is 30.7 secs Computing kpt #: 38 total cpu time spent up to now is 31.2 secs Computing kpt #: 39 total cpu time spent up to now is 31.6 secs Computing kpt #: 40 total cpu time spent up to now is 32.0 secs Computing kpt #: 41 total cpu time spent up to now is 32.5 secs Computing kpt #: 42 total cpu time spent up to now is 32.9 secs Computing kpt #: 43 total cpu time spent up to now is 33.5 secs Computing kpt #: 44 total cpu time spent up to now is 34.0 secs Computing kpt #: 45 total cpu time spent up to now is 34.6 secs Computing kpt #: 46 total cpu time spent up to now is 35.2 secs Computing kpt #: 47 total cpu time spent up to now is 35.8 secs Computing kpt #: 48 total cpu time spent up to now is 36.4 secs Computing kpt #: 49 total cpu time spent up to now is 37.1 secs Computing kpt #: 50 total cpu time spent up to now is 37.6 secs Computing kpt #: 51 total cpu time spent up to now is 38.3 secs Computing kpt #: 52 total cpu time spent up to now is 38.9 secs Computing kpt #: 53 total cpu time spent up to now is 39.5 secs Computing kpt #: 54 total cpu time spent up to now is 40.1 secs Computing kpt #: 55 total cpu time spent up to now is 40.7 secs Computing kpt #: 56 total cpu time spent up to now is 41.4 secs Computing kpt #: 57 total cpu time spent up to now is 42.1 secs Computing kpt #: 58 total cpu time spent up to now is 42.9 secs Computing kpt #: 59 total cpu time spent up to now is 43.8 secs Computing kpt #: 60 total cpu time spent up to now is 44.7 secs Computing kpt #: 61 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 45.7 secs Computing kpt #: 62 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 46.7 secs Computing kpt #: 63 total cpu time spent up to now is 47.4 secs Computing kpt #: 64 total cpu time spent up to now is 48.0 secs Computing kpt #: 65 total cpu time spent up to now is 48.7 secs Computing kpt #: 66 total cpu time spent up to now is 49.4 secs Computing kpt #: 67 total cpu time spent up to now is 50.0 secs Computing kpt #: 68 total cpu time spent up to now is 50.6 secs Computing kpt #: 69 total cpu time spent up to now is 51.2 secs Computing kpt #: 70 total cpu time spent up to now is 51.8 secs Computing kpt #: 71 total cpu time spent up to now is 52.4 secs Computing kpt #: 72 total cpu time spent up to now is 52.9 secs Computing kpt #: 73 total cpu time spent up to now is 53.4 secs Computing kpt #: 74 total cpu time spent up to now is 53.9 secs Computing kpt #: 75 total cpu time spent up to now is 54.4 secs Computing kpt #: 76 total cpu time spent up to now is 54.9 secs Computing kpt #: 77 total cpu time spent up to now is 55.3 secs Computing kpt #: 78 total cpu time spent up to now is 55.8 secs Computing kpt #: 79 total cpu time spent up to now is 56.3 secs Computing kpt #: 80 total cpu time spent up to now is 56.7 secs Computing kpt #: 81 total cpu time spent up to now is 57.2 secs Computing kpt #: 82 total cpu time spent up to now is 57.7 secs Computing kpt #: 83 total cpu time spent up to now is 58.2 secs Computing kpt #: 84 total cpu time spent up to now is 58.7 secs Computing kpt #: 85 total cpu time spent up to now is 59.1 secs Computing kpt #: 86 total cpu time spent up to now is 59.6 secs Computing kpt #: 87 total cpu time spent up to now is 60.0 secs Computing kpt #: 88 total cpu time spent up to now is 60.4 secs Computing kpt #: 89 total cpu time spent up to now is 60.9 secs Computing kpt #: 90 total cpu time spent up to now is 61.3 secs Computing kpt #: 91 total cpu time spent up to now is 61.8 secs Computing kpt #: 92 total cpu time spent up to now is 62.3 secs Computing kpt #: 93 total cpu time spent up to now is 62.8 secs Computing kpt #: 94 total cpu time spent up to now is 63.3 secs Computing kpt #: 95 total cpu time spent up to now is 63.9 secs Computing kpt #: 96 total cpu time spent up to now is 64.5 secs Computing kpt #: 97 total cpu time spent up to now is 65.0 secs Computing kpt #: 98 total cpu time spent up to now is 65.7 secs Computing kpt #: 99 total cpu time spent up to now is 66.2 secs Computing kpt #: 100 total cpu time spent up to now is 66.8 secs Computing kpt #: 101 total cpu time spent up to now is 67.5 secs Computing kpt #: 102 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 68.4 secs Computing kpt #: 103 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 69.4 secs Computing kpt #: 104 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 70.3 secs Computing kpt #: 105 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 71.2 secs Computing kpt #: 106 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 72.1 secs Computing kpt #: 107 total cpu time spent up to now is 72.9 secs Computing kpt #: 108 total cpu time spent up to now is 73.6 secs Computing kpt #: 109 total cpu time spent up to now is 74.4 secs Computing kpt #: 110 total cpu time spent up to now is 75.2 secs Computing kpt #: 111 total cpu time spent up to now is 76.0 secs Computing kpt #: 112 total cpu time spent up to now is 76.8 secs Computing kpt #: 113 total cpu time spent up to now is 77.6 secs Computing kpt #: 114 total cpu time spent up to now is 78.4 secs Computing kpt #: 115 total cpu time spent up to now is 79.1 secs Computing kpt #: 116 total cpu time spent up to now is 79.9 secs Computing kpt #: 117 total cpu time spent up to now is 80.7 secs Computing kpt #: 118 total cpu time spent up to now is 81.4 secs Computing kpt #: 119 total cpu time spent up to now is 82.3 secs Computing kpt #: 120 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 83.2 secs Computing kpt #: 121 total cpu time spent up to now is 84.1 secs Computing kpt #: 122 total cpu time spent up to now is 85.0 secs Computing kpt #: 123 total cpu time spent up to now is 85.8 secs Computing kpt #: 124 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 86.8 secs Computing kpt #: 125 total cpu time spent up to now is 87.5 secs Computing kpt #: 126 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 88.4 secs Computing kpt #: 127 total cpu time spent up to now is 89.1 secs Computing kpt #: 128 total cpu time spent up to now is 89.7 secs Computing kpt #: 129 total cpu time spent up to now is 90.3 secs Computing kpt #: 130 total cpu time spent up to now is 90.9 secs Computing kpt #: 131 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 91.9 secs Computing kpt #: 132 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 93.0 secs Computing kpt #: 133 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 93.9 secs Computing kpt #: 134 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 94.8 secs Computing kpt #: 135 total cpu time spent up to now is 95.2 secs Computing kpt #: 136 total cpu time spent up to now is 95.6 secs Computing kpt #: 137 total cpu time spent up to now is 95.9 secs Computing kpt #: 138 total cpu time spent up to now is 96.2 secs Computing kpt #: 139 total cpu time spent up to now is 96.6 secs Computing kpt #: 140 total cpu time spent up to now is 96.9 secs Computing kpt #: 141 total cpu time spent up to now is 97.2 secs Computing kpt #: 142 total cpu time spent up to now is 97.5 secs Computing kpt #: 143 total cpu time spent up to now is 97.9 secs Computing kpt #: 144 total cpu time spent up to now is 98.3 secs Computing kpt #: 145 total cpu time spent up to now is 98.6 secs Computing kpt #: 146 total cpu time spent up to now is 99.0 secs Computing kpt #: 147 total cpu time spent up to now is 99.4 secs Computing kpt #: 148 total cpu time spent up to now is 99.8 secs Computing kpt #: 149 total cpu time spent up to now is 100.2 secs Computing kpt #: 150 total cpu time spent up to now is 100.6 secs Computing kpt #: 151 total cpu time spent up to now is 101.1 secs Computing kpt #: 152 total cpu time spent up to now is 101.5 secs Computing kpt #: 153 total cpu time spent up to now is 101.9 secs Computing kpt #: 154 total cpu time spent up to now is 102.4 secs Computing kpt #: 155 total cpu time spent up to now is 102.9 secs Computing kpt #: 156 total cpu time spent up to now is 103.5 secs Computing kpt #: 157 total cpu time spent up to now is 104.2 secs Computing kpt #: 158 total cpu time spent up to now is 104.9 secs Computing kpt #: 159 total cpu time spent up to now is 105.6 secs Computing kpt #: 160 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 106.5 secs Computing kpt #: 161 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 107.4 secs Computing kpt #: 162 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 108.4 secs Computing kpt #: 163 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 109.3 secs Computing kpt #: 164 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 110.2 secs Computing kpt #: 165 total cpu time spent up to now is 110.9 secs Computing kpt #: 166 total cpu time spent up to now is 111.5 secs Computing kpt #: 167 total cpu time spent up to now is 112.1 secs Computing kpt #: 168 total cpu time spent up to now is 112.7 secs Computing kpt #: 169 total cpu time spent up to now is 113.3 secs Computing kpt #: 170 total cpu time spent up to now is 113.7 secs Computing kpt #: 171 total cpu time spent up to now is 114.1 secs Computing kpt #: 172 total cpu time spent up to now is 114.6 secs Computing kpt #: 173 total cpu time spent up to now is 115.0 secs Computing kpt #: 174 total cpu time spent up to now is 115.5 secs Computing kpt #: 175 total cpu time spent up to now is 116.1 secs Computing kpt #: 176 total cpu time spent up to now is 116.6 secs Computing kpt #: 177 total cpu time spent up to now is 117.1 secs Computing kpt #: 178 total cpu time spent up to now is 117.7 secs Computing kpt #: 179 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 118.6 secs Computing kpt #: 180 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 119.5 secs Computing kpt #: 181 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 120.4 secs Computing kpt #: 182 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 121.4 secs Computing kpt #: 183 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 122.3 secs Computing kpt #: 184 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 123.2 secs Computing kpt #: 185 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 124.1 secs Computing kpt #: 186 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 125.1 secs Computing kpt #: 187 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 125.9 secs Computing kpt #: 188 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 126.8 secs Computing kpt #: 189 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 127.7 secs Computing kpt #: 190 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 128.6 secs Computing kpt #: 191 total cpu time spent up to now is 129.4 secs Computing kpt #: 192 total cpu time spent up to now is 130.2 secs Computing kpt #: 193 total cpu time spent up to now is 130.7 secs Computing kpt #: 194 total cpu time spent up to now is 131.2 secs Computing kpt #: 195 total cpu time spent up to now is 131.8 secs Computing kpt #: 196 total cpu time spent up to now is 132.3 secs Computing kpt #: 197 total cpu time spent up to now is 132.8 secs Computing kpt #: 198 total cpu time spent up to now is 133.4 secs Computing kpt #: 199 total cpu time spent up to now is 133.8 secs Computing kpt #: 200 total cpu time spent up to now is 134.2 secs Computing kpt #: 201 total cpu time spent up to now is 134.6 secs Computing kpt #: 202 total cpu time spent up to now is 135.0 secs Computing kpt #: 203 total cpu time spent up to now is 135.4 secs Computing kpt #: 204 total cpu time spent up to now is 135.8 secs Computing kpt #: 205 total cpu time spent up to now is 136.2 secs Computing kpt #: 206 total cpu time spent up to now is 136.5 secs Computing kpt #: 207 total cpu time spent up to now is 136.9 secs Computing kpt #: 208 total cpu time spent up to now is 137.4 secs Computing kpt #: 209 total cpu time spent up to now is 137.8 secs Computing kpt #: 210 total cpu time spent up to now is 138.3 secs Computing kpt #: 211 total cpu time spent up to now is 138.7 secs Computing kpt #: 212 total cpu time spent up to now is 139.1 secs Computing kpt #: 213 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 140.0 secs Computing kpt #: 214 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 140.9 secs Computing kpt #: 215 total cpu time spent up to now is 141.4 secs Computing kpt #: 216 total cpu time spent up to now is 142.0 secs Computing kpt #: 217 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 142.8 secs Computing kpt #: 218 total cpu time spent up to now is 143.4 secs Computing kpt #: 219 total cpu time spent up to now is 143.9 secs Computing kpt #: 220 total cpu time spent up to now is 144.5 secs Computing kpt #: 221 total cpu time spent up to now is 145.0 secs Computing kpt #: 222 total cpu time spent up to now is 145.7 secs Computing kpt #: 223 total cpu time spent up to now is 146.3 secs Computing kpt #: 224 total cpu time spent up to now is 146.7 secs Computing kpt #: 225 total cpu time spent up to now is 147.3 secs Computing kpt #: 226 total cpu time spent up to now is 147.9 secs Computing kpt #: 227 total cpu time spent up to now is 148.4 secs Computing kpt #: 228 total cpu time spent up to now is 148.9 secs Computing kpt #: 229 total cpu time spent up to now is 149.6 secs Computing kpt #: 230 total cpu time spent up to now is 150.1 secs Computing kpt #: 231 total cpu time spent up to now is 150.6 secs Computing kpt #: 232 total cpu time spent up to now is 151.1 secs Computing kpt #: 233 total cpu time spent up to now is 151.6 secs Computing kpt #: 234 total cpu time spent up to now is 152.1 secs Computing kpt #: 235 total cpu time spent up to now is 152.7 secs Computing kpt #: 236 total cpu time spent up to now is 153.2 secs Computing kpt #: 237 total cpu time spent up to now is 153.8 secs Computing kpt #: 238 total cpu time spent up to now is 154.3 secs Computing kpt #: 239 total cpu time spent up to now is 155.0 secs Computing kpt #: 240 total cpu time spent up to now is 155.6 secs Computing kpt #: 241 total cpu time spent up to now is 156.3 secs Computing kpt #: 242 total cpu time spent up to now is 157.1 secs Computing kpt #: 243 total cpu time spent up to now is 157.6 secs Computing kpt #: 244 total cpu time spent up to now is 158.4 secs Computing kpt #: 245 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 159.3 secs Computing kpt #: 246 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 160.3 secs Computing kpt #: 247 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 161.2 secs Computing kpt #: 248 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 162.2 secs Computing kpt #: 249 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 163.1 secs Computing kpt #: 250 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 164.0 secs Computing kpt #: 251 total cpu time spent up to now is 164.9 secs Computing kpt #: 252 total cpu time spent up to now is 165.6 secs Computing kpt #: 253 total cpu time spent up to now is 166.3 secs Computing kpt #: 254 total cpu time spent up to now is 166.9 secs Computing kpt #: 255 total cpu time spent up to now is 167.5 secs Computing kpt #: 256 total cpu time spent up to now is 168.2 secs Computing kpt #: 257 total cpu time spent up to now is 168.8 secs Computing kpt #: 258 total cpu time spent up to now is 169.4 secs Computing kpt #: 259 total cpu time spent up to now is 170.0 secs Computing kpt #: 260 total cpu time spent up to now is 170.6 secs Computing kpt #: 261 total cpu time spent up to now is 171.1 secs Computing kpt #: 262 total cpu time spent up to now is 171.7 secs Computing kpt #: 263 total cpu time spent up to now is 172.3 secs Computing kpt #: 264 total cpu time spent up to now is 172.9 secs Computing kpt #: 265 total cpu time spent up to now is 173.4 secs Computing kpt #: 266 total cpu time spent up to now is 173.9 secs Computing kpt #: 267 total cpu time spent up to now is 174.3 secs Computing kpt #: 268 total cpu time spent up to now is 174.8 secs Computing kpt #: 269 total cpu time spent up to now is 175.3 secs Computing kpt #: 270 total cpu time spent up to now is 175.8 secs Computing kpt #: 271 total cpu time spent up to now is 176.2 secs Computing kpt #: 272 total cpu time spent up to now is 176.7 secs Computing kpt #: 273 total cpu time spent up to now is 177.2 secs Computing kpt #: 274 total cpu time spent up to now is 177.6 secs Computing kpt #: 275 total cpu time spent up to now is 178.0 secs Computing kpt #: 276 total cpu time spent up to now is 178.5 secs Computing kpt #: 277 total cpu time spent up to now is 179.0 secs Computing kpt #: 278 total cpu time spent up to now is 179.4 secs Computing kpt #: 279 total cpu time spent up to now is 179.9 secs Computing kpt #: 280 total cpu time spent up to now is 180.4 secs Computing kpt #: 281 total cpu time spent up to now is 180.8 secs Computing kpt #: 282 total cpu time spent up to now is 181.2 secs Computing kpt #: 283 total cpu time spent up to now is 181.7 secs Computing kpt #: 284 total cpu time spent up to now is 182.1 secs Computing kpt #: 285 total cpu time spent up to now is 182.5 secs Computing kpt #: 286 total cpu time spent up to now is 182.9 secs Computing kpt #: 287 total cpu time spent up to now is 183.3 secs Computing kpt #: 288 total cpu time spent up to now is 183.8 secs Computing kpt #: 289 total cpu time spent up to now is 184.2 secs Computing kpt #: 290 total cpu time spent up to now is 184.6 secs Computing kpt #: 291 total cpu time spent up to now is 185.0 secs Computing kpt #: 292 total cpu time spent up to now is 185.6 secs Computing kpt #: 293 total cpu time spent up to now is 186.2 secs Computing kpt #: 294 total cpu time spent up to now is 186.9 secs Computing kpt #: 295 total cpu time spent up to now is 187.5 secs Computing kpt #: 296 total cpu time spent up to now is 188.3 secs Computing kpt #: 297 total cpu time spent up to now is 188.9 secs Computing kpt #: 298 total cpu time spent up to now is 189.4 secs Computing kpt #: 299 total cpu time spent up to now is 190.0 secs Computing kpt #: 300 total cpu time spent up to now is 190.7 secs Computing kpt #: 301 total cpu time spent up to now is 191.5 secs Computing kpt #: 302 total cpu time spent up to now is 192.1 secs Computing kpt #: 303 total cpu time spent up to now is 192.6 secs Computing kpt #: 304 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 193.5 secs Computing kpt #: 305 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 194.4 secs Computing kpt #: 306 total cpu time spent up to now is 194.9 secs Computing kpt #: 307 total cpu time spent up to now is 195.4 secs ethr = 3.13E-08, avg # of iterations = 70.5 total cpu time spent up to now is 195.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2553 PWs) bands (ev): -32.1758 -32.1758 -13.3798 -13.3798 -12.9987 -12.9987 -12.9987 -12.9987 -9.5345 -9.5345 -8.8801 -8.8801 -8.8801 -8.8801 5.3020 5.3020 5.4567 5.4567 5.4567 5.4567 6.6020 6.6020 6.6020 6.6020 6.6182 6.6182 7.8169 7.8169 7.9756 7.9756 7.9756 7.9756 10.8194 10.8194 10.8194 10.8194 10.8819 10.8819 11.9906 11.9906 k = 0.0000 0.0125-0.0000 ( 2537 PWs) bands (ev): -32.1758 -32.1758 -13.3798 -13.3798 -12.9988 -12.9988 -12.9986 -12.9986 -9.5336 -9.5336 -8.8801 -8.8801 -8.8793 -8.8793 5.3012 5.3012 5.4553 5.4553 5.4563 5.4563 6.5998 6.5998 6.6004 6.6004 6.6162 6.6162 7.8138 7.8138 7.9700 7.9700 7.9749 7.9749 10.8215 10.8215 10.8243 10.8243 10.8854 10.8854 11.9942 11.9942 k = 0.0000 0.0250-0.0000 ( 2537 PWs) bands (ev): -32.1758 -32.1758 -13.3800 -13.3800 -12.9992 -12.9992 -12.9986 -12.9986 -9.5311 -9.5311 -8.8799 -8.8799 -8.8769 -8.8769 5.2987 5.2987 5.4513 5.4513 5.4550 5.4550 6.5933 6.5933 6.5954 6.5954 6.6107 6.6107 7.8036 7.8036 7.9540 7.9540 7.9726 7.9726 10.8269 10.8269 10.8388 10.8388 10.8966 10.8966 11.9871 11.9883 k = 0.0000 0.0375-0.0000 ( 2537 PWs) bands (ev): -32.1758 -32.1758 -13.3803 -13.3803 -13.0000 -13.0000 -12.9985 -12.9985 -9.5269 -9.5269 -8.8797 -8.8797 -8.8728 -8.8728 5.2945 5.2945 5.4447 5.4447 5.4530 5.4530 6.5824 6.5824 6.5865 6.5865 6.6020 6.6020 7.7836 7.7836 7.9309 7.9309 7.9689 7.9689 10.8343 10.8343 10.8628 10.8628 10.9166 10.9166 11.9946 11.9968 k = 0.0000 0.0500-0.0000 ( 2537 PWs) bands (ev): -32.1757 -32.1757 -13.3808 -13.3808 -13.0011 -13.0011 -12.9985 -12.9985 -9.5211 -9.5211 -8.8794 -8.8794 -8.8672 -8.8672 5.2883 5.2883 5.4357 5.4357 5.4501 5.4501 6.5674 6.5674 6.5733 6.5733 6.5910 6.5910 7.7498 7.7498 7.9057 7.9057 7.9639 7.9639 10.8424 10.8424 10.8959 10.8959 10.9464 10.9464 12.0057 12.0076 k = 0.0000 0.0625-0.0000 ( 2533 PWs) bands (ev): -32.1757 -32.1757 -13.3813 -13.3813 -13.0024 -13.0024 -12.9984 -12.9984 -9.5138 -9.5138 -8.8789 -8.8789 -8.8599 -8.8599 5.2798 5.2798 5.4248 5.4248 5.4465 5.4465 6.5484 6.5484 6.5556 6.5556 6.5780 6.5780 7.6984 7.6984 7.8833 7.8833 7.9579 7.9579 10.8511 10.8511 10.9378 10.9378 10.9859 10.9859 12.0195 12.0226 k = 0.0000 0.0750-0.0000 ( 2537 PWs) bands (ev): -32.1756 -32.1756 -13.3820 -13.3820 -13.0041 -13.0041 -12.9983 -12.9983 -9.5050 -9.5050 -8.8784 -8.8784 -8.8509 -8.8509 5.2687 5.2687 5.4122 5.4122 5.4420 5.4420 6.5256 6.5256 6.5336 6.5336 6.5633 6.5633 7.6296 7.6296 7.8648 7.8648 7.9509 7.9509 10.8605 10.8605 10.9880 10.9880 11.0342 11.0342 12.0364 12.0388 k = 0.0000 0.0875-0.0000 ( 2545 PWs) bands (ev): -32.1755 -32.1755 -13.3828 -13.3828 -13.0060 -13.0060 -12.9981 -12.9981 -9.4948 -9.4948 -8.8779 -8.8779 -8.8403 -8.8403 5.2545 5.2545 5.3987 5.3987 5.4368 5.4368 6.4993 6.4993 6.5078 6.5078 6.5466 6.5466 7.5459 7.5459 7.8494 7.8494 7.9433 7.9433 10.8706 10.8706 11.0459 11.0459 11.0909 11.0909 12.0561 12.0665 k = 0.0000 0.1000-0.0000 ( 2545 PWs) bands (ev): -32.1754 -32.1754 -13.3838 -13.3838 -13.0081 -13.0081 -12.9980 -12.9980 -9.4834 -9.4834 -8.8772 -8.8772 -8.8280 -8.8280 5.2367 5.2367 5.3847 5.3847 5.4308 5.4308 6.4698 6.4698 6.4786 6.4786 6.5282 6.5282 7.4501 7.4501 7.8359 7.8359 7.9352 7.9352 10.8817 10.8817 11.1109 11.1109 11.1550 11.1550 12.0784 12.0784 k = 0.0000 0.1125-0.0000 ( 2545 PWs) bands (ev): -32.1753 -32.1753 -13.3848 -13.3848 -13.0105 -13.0105 -12.9978 -12.9978 -9.4708 -9.4708 -8.8764 -8.8764 -8.8139 -8.8139 5.2148 5.2148 5.3708 5.3708 5.4241 5.4241 6.4374 6.4374 6.4466 6.4466 6.5080 6.5080 7.3445 7.3445 7.8235 7.8235 7.9268 7.9268 10.8940 10.8940 11.1824 11.1824 11.2258 11.2258 12.1037 12.1040 k = 0.0000 0.1250-0.0000 ( 2545 PWs) bands (ev): -32.1752 -32.1752 -13.3860 -13.3860 -13.0130 -13.0130 -12.9977 -12.9977 -9.4573 -9.4573 -8.8756 -8.8756 -8.7982 -8.7982 5.1886 5.1886 5.3573 5.3573 5.4166 5.4166 6.4024 6.4024 6.4120 6.4120 6.4861 6.4861 7.2311 7.2311 7.8119 7.8119 7.9183 7.9183 10.9073 10.9073 11.2599 11.2599 11.3028 11.3028 12.1317 12.1338 k = 0.0000 0.1375-0.0000 ( 2553 PWs) bands (ev): -32.1751 -32.1751 -13.3873 -13.3873 -13.0158 -13.0158 -12.9975 -12.9975 -9.4428 -9.4428 -8.8747 -8.8747 -8.7808 -8.7808 5.1578 5.1578 5.3443 5.3443 5.4085 5.4085 6.3653 6.3653 6.3754 6.3754 6.4628 6.4628 7.1118 7.1118 7.8008 7.8008 7.9098 7.9098 10.9218 10.9218 11.3427 11.3427 11.3851 11.3851 12.1620 12.1624 k = 0.0000 0.1500-0.0000 ( 2565 PWs) bands (ev): -32.1750 -32.1750 -13.3887 -13.3887 -13.0187 -13.0187 -12.9973 -12.9973 -9.4277 -9.4277 -8.8738 -8.8738 -8.7617 -8.7617 5.1225 5.1225 5.3319 5.3319 5.3997 5.3997 6.3264 6.3264 6.3371 6.3371 6.4382 6.4382 6.9881 6.9881 7.7903 7.7903 7.9014 7.9014 10.9373 10.9373 11.4302 11.4302 11.4723 11.4723 12.1948 12.1948 k = 0.0000 0.1625-0.0000 ( 2565 PWs) bands (ev): -32.1748 -32.1748 -13.3902 -13.3902 -13.0217 -13.0217 -12.9971 -12.9971 -9.4120 -9.4120 -8.8728 -8.8728 -8.7409 -8.7409 5.0828 5.0828 5.3200 5.3200 5.3903 5.3903 6.2861 6.2861 6.2975 6.2975 6.4125 6.4125 6.8617 6.8617 7.7803 7.7803 7.8932 7.8932 10.9540 10.9540 11.5220 11.5220 11.5638 11.5638 12.2299 12.2299 k = 0.0000 0.1750-0.0000 ( 2561 PWs) bands (ev): -32.1747 -32.1747 -13.3918 -13.3918 -13.0248 -13.0248 -12.9968 -12.9968 -9.3959 -9.3959 -8.8717 -8.8717 -8.7184 -8.7184 5.0387 5.0387 5.3084 5.3084 5.3803 5.3803 6.2448 6.2448 6.2570 6.2570 6.3859 6.3859 6.7339 6.7339 7.7707 7.7707 7.8853 7.8853 10.9717 10.9717 11.6174 11.6174 11.6590 11.6590 12.2671 12.2671 k = 0.0000 0.1875-0.0000 ( 2553 PWs) bands (ev): -32.1745 -32.1745 -13.3934 -13.3934 -13.0279 -13.0279 -12.9966 -12.9966 -9.3795 -9.3795 -8.8706 -8.8706 -8.6943 -8.6943 4.9903 4.9903 5.2971 5.2971 5.3698 5.3698 6.2028 6.2028 6.2160 6.2160 6.3586 6.3586 6.6063 6.6063 7.7617 7.7617 7.8778 7.8778 10.9905 10.9905 11.7159 11.7159 11.7573 11.7573 12.3064 12.3064 k = 0.0000 0.2000-0.0000 ( 2545 PWs) bands (ev): -32.1744 -32.1744 -13.3952 -13.3952 -13.0312 -13.0312 -12.9963 -12.9963 -9.3630 -9.3630 -8.8695 -8.8695 -8.6687 -8.6687 4.9375 4.9375 5.2858 5.2858 5.3586 5.3586 6.1604 6.1604 6.1748 6.1748 6.3308 6.3308 6.4801 6.4801 7.7532 7.7532 7.8706 7.8706 11.0102 11.0102 11.8170 11.8170 11.8583 11.8583 12.3472 12.3473 k = 0.0000 0.2125-0.0000 ( 2541 PWs) bands (ev): -32.1742 -32.1742 -13.3970 -13.3970 -13.0344 -13.0344 -12.9961 -12.9961 -9.3466 -9.3466 -8.8683 -8.8683 -8.6416 -8.6416 4.8803 4.8803 5.2747 5.2747 5.3470 5.3470 6.1179 6.1179 6.1337 6.1337 6.3026 6.3026 6.3566 6.3566 7.7452 7.7452 7.8637 7.8637 11.0307 11.0307 11.9203 11.9203 11.9615 11.9615 12.3897 12.3897 k = 0.0000 0.2250-0.0000 ( 2549 PWs) bands (ev): -32.1740 -32.1740 -13.3990 -13.3990 -13.0377 -13.0377 -12.9958 -12.9958 -9.3303 -9.3303 -8.8671 -8.8671 -8.6131 -8.6131 4.8186 4.8186 5.2635 5.2635 5.3350 5.3350 6.0758 6.0758 6.0931 6.0931 6.2372 6.2372 6.2743 6.2743 7.7376 7.7376 7.8573 7.8573 11.0521 11.0521 12.0252 12.0252 12.0664 12.0664 12.4333 12.4333 k = 0.0000 0.2375-0.0000 ( 2549 PWs) bands (ev): -32.1739 -32.1739 -13.4010 -13.4010 -13.0410 -13.0410 -12.9956 -12.9956 -9.3142 -9.3142 -8.8659 -8.8659 -8.5835 -8.5835 4.7525 4.7525 5.2523 5.2523 5.3225 5.3225 6.0341 6.0341 6.0532 6.0532 6.1228 6.1228 6.2460 6.2460 7.7305 7.7305 7.8512 7.8512 11.0742 11.0742 12.1314 12.1314 12.1726 12.1726 12.4781 12.4781 k = 0.0000 0.2500-0.0000 ( 2545 PWs) bands (ev): -32.1737 -32.1737 -13.4030 -13.4030 -13.0442 -13.0442 -12.9953 -12.9953 -9.2985 -9.2985 -8.8647 -8.8647 -8.5528 -8.5528 4.6821 4.6821 5.2412 5.2412 5.3097 5.3097 5.9929 5.9929 6.0143 6.0143 6.0149 6.0149 6.2179 6.2179 7.7239 7.7239 7.8455 7.8455 11.0970 11.0970 12.2385 12.2385 12.2796 12.2796 12.5238 12.5238 k = 0.0000 0.2625-0.0000 ( 2553 PWs) bands (ev): -32.1735 -32.1735 -13.4051 -13.4051 -13.0474 -13.0474 -12.9951 -12.9951 -9.2832 -9.2832 -8.8635 -8.8635 -8.5212 -8.5212 4.6074 4.6074 5.2300 5.2300 5.2965 5.2965 5.9122 5.9122 5.9542 5.9542 5.9766 5.9766 6.1902 6.1902 7.7177 7.7177 7.8402 7.8402 11.1202 11.1202 12.3460 12.3460 12.3871 12.3871 12.5699 12.5699 k = 0.0000 0.2750-0.0000 ( 2553 PWs) bands (ev): -32.1734 -32.1734 -13.4072 -13.4072 -13.0505 -13.0505 -12.9948 -12.9948 -9.2685 -9.2685 -8.8623 -8.8623 -8.4890 -8.4890 4.5291 4.5291 5.2189 5.2189 5.2832 5.2832 5.8178 5.8178 5.9156 5.9156 5.9404 5.9404 6.1630 6.1630 7.7119 7.7119 7.8352 7.8352 11.1440 11.1440 12.4535 12.4535 12.4947 12.4947 12.6164 12.6164 k = 0.0000 0.2875-0.0000 ( 2553 PWs) bands (ev): -32.1732 -32.1732 -13.4093 -13.4093 -13.0536 -13.0536 -12.9946 -12.9946 -9.2543 -9.2543 -8.8611 -8.8611 -8.4563 -8.4563 4.4476 4.4476 5.2078 5.2078 5.2696 5.2696 5.7308 5.7308 5.8786 5.8786 5.9057 5.9057 6.1364 6.1364 7.7066 7.7066 7.8306 7.8306 11.1680 11.1680 12.5607 12.5607 12.6021 12.6021 12.6630 12.6630 k = 0.0000 0.3000-0.0000 ( 2553 PWs) bands (ev): -32.1731 -32.1731 -13.4114 -13.4114 -13.0565 -13.0565 -12.9943 -12.9943 -9.2408 -9.2408 -8.8599 -8.8599 -8.4234 -8.4234 4.3637 4.3637 5.1967 5.1967 5.2560 5.2560 5.6512 5.6512 5.8432 5.8432 5.8728 5.8728 6.1107 6.1107 7.7016 7.7016 7.8263 7.8263 11.1921 11.1921 12.6670 12.6670 12.7088 12.7088 12.7095 12.7095 k = 0.0000 0.3125-0.0000 ( 2565 PWs) bands (ev): -32.1729 -32.1729 -13.4135 -13.4135 -13.0593 -13.0593 -12.9941 -12.9941 -9.2280 -9.2280 -8.8588 -8.8588 -8.3906 -8.3906 4.2784 4.2784 5.1859 5.1859 5.2423 5.2423 5.5789 5.5789 5.8097 5.8097 5.8418 5.8418 6.0858 6.0858 7.6970 7.6970 7.8223 7.8223 11.2163 11.2163 12.7527 12.7527 12.7750 12.7750 12.8146 12.8146 k = 0.0000 0.3250-0.0000 ( 2561 PWs) bands (ev): -32.1728 -32.1728 -13.4155 -13.4155 -13.0619 -13.0619 -12.9938 -12.9938 -9.2158 -9.2158 -8.8577 -8.8577 -8.3581 -8.3581 4.1928 4.1928 5.1752 5.1752 5.2288 5.2288 5.5135 5.5135 5.7780 5.7780 5.8127 5.8127 6.0621 6.0621 7.6927 7.6927 7.8187 7.8187 11.2404 11.2404 12.7983 12.7983 12.8783 12.8783 12.9190 12.9191 k = 0.0000 0.3375-0.0000 ( 2561 PWs) bands (ev): -32.1726 -32.1726 -13.4175 -13.4175 -13.0644 -13.0644 -12.9936 -12.9936 -9.2044 -9.2044 -8.8566 -8.8566 -8.3262 -8.3262 4.1078 4.1078 5.1648 5.1648 5.2155 5.2155 5.4547 5.4547 5.7484 5.7484 5.7856 5.7856 6.0395 6.0395 7.6888 7.6888 7.8153 7.8153 11.2642 11.2642 12.8418 12.8418 12.9714 12.9735 12.9809 12.9809 k = 0.0000 0.3500-0.0000 ( 2565 PWs) bands (ev): -32.1725 -32.1725 -13.4195 -13.4195 -13.0667 -13.0667 -12.9934 -12.9934 -9.1938 -9.1938 -8.8556 -8.8556 -8.2952 -8.2952 4.0246 4.0246 5.1547 5.1547 5.2024 5.2024 5.4020 5.4020 5.7208 5.7208 5.7606 5.7606 6.0181 6.0181 7.6853 7.6853 7.8123 7.8123 11.2874 11.2874 12.8836 12.8836 13.0116 13.0116 13.0816 13.0816 k = 0.0000 0.3625-0.0000 ( 2573 PWs) bands (ev): -32.1723 -32.1723 -13.4213 -13.4213 -13.0689 -13.0689 -12.9933 -12.9933 -9.1840 -9.1840 -8.8547 -8.8547 -8.2654 -8.2654 3.9442 3.9442 5.1450 5.1450 5.1898 5.1898 5.3550 5.3550 5.6954 5.6954 5.7377 5.7377 5.9981 5.9981 7.6820 7.6820 7.8095 7.8095 11.3100 11.3100 12.9235 12.9235 13.0494 13.0494 13.1801 13.1801 k = 0.0000 0.3750-0.0000 ( 2569 PWs) bands (ev): -32.1722 -32.1722 -13.4230 -13.4230 -13.0709 -13.0709 -12.9931 -12.9931 -9.1749 -9.1749 -8.8538 -8.8538 -8.2370 -8.2370 3.8675 3.8675 5.1357 5.1357 5.1778 5.1778 5.3132 5.3132 5.6721 5.6721 5.7169 5.7169 5.9796 5.9796 7.6791 7.6791 7.8070 7.8070 11.3317 11.3317 12.9612 12.9612 13.0847 13.0847 13.2761 13.2761 k = 0.0000 0.3875-0.0000 ( 2569 PWs) bands (ev): -32.1721 -32.1721 -13.4247 -13.4247 -13.0727 -13.0727 -12.9929 -12.9929 -9.1667 -9.1667 -8.8529 -8.8529 -8.2104 -8.2104 3.7956 3.7956 5.1271 5.1271 5.1665 5.1665 5.2763 5.2763 5.6511 5.6511 5.6983 5.6983 5.9626 5.9626 7.6765 7.6765 7.8048 7.8048 11.3522 11.3522 12.9963 12.9963 13.1173 13.1173 13.3692 13.3693 k = 0.0000 0.4000-0.0000 ( 2569 PWs) bands (ev): -32.1720 -32.1720 -13.4262 -13.4262 -13.0744 -13.0744 -12.9927 -12.9927 -9.1593 -9.1593 -8.8522 -8.8522 -8.1858 -8.1858 3.7292 3.7292 5.1191 5.1191 5.1559 5.1559 5.2440 5.2440 5.6324 5.6324 5.6816 5.6816 5.9472 5.9472 7.6742 7.6742 7.8028 7.8028 11.3714 11.3714 13.0286 13.0286 13.1469 13.1469 13.4343 13.4352 k = 0.0000 0.4125-0.0000 ( 2569 PWs) bands (ev): -32.1719 -32.1719 -13.4275 -13.4275 -13.0758 -13.0758 -12.9926 -12.9926 -9.1528 -9.1528 -8.8515 -8.8515 -8.1634 -8.1634 3.6689 3.6689 5.1119 5.1119 5.1463 5.1463 5.2160 5.2160 5.6158 5.6158 5.6671 5.6671 5.9335 5.9335 7.6721 7.6721 7.8010 7.8010 11.3891 11.3891 13.0578 13.0578 13.1734 13.1734 13.4103 13.4103 k = 0.0000 0.4250-0.0000 ( 2561 PWs) bands (ev): -32.1718 -32.1718 -13.4287 -13.4287 -13.0771 -13.0771 -12.9924 -12.9924 -9.1471 -9.1471 -8.8509 -8.8509 -8.1435 -8.1435 3.6155 3.6155 5.1055 5.1055 5.1377 5.1377 5.1920 5.1920 5.6015 5.6015 5.6546 5.6546 5.9215 5.9215 7.6704 7.6704 7.7995 7.7995 11.4050 11.4050 13.0838 13.0838 13.1966 13.1966 13.3890 13.3890 k = 0.0000 0.4375-0.0000 ( 2565 PWs) bands (ev): -32.1718 -32.1718 -13.4297 -13.4297 -13.0781 -13.0781 -12.9924 -12.9924 -9.1423 -9.1423 -8.8504 -8.8504 -8.1262 -8.1262 3.5694 3.5694 5.1000 5.1000 5.1303 5.1303 5.1719 5.1719 5.5895 5.5895 5.6440 5.6440 5.9113 5.9113 7.6689 7.6689 7.7983 7.7983 11.4188 11.4188 13.1062 13.1062 13.2165 13.2165 13.3703 13.3703 k = 0.0000 0.4500-0.0000 ( 2573 PWs) bands (ev): -32.1717 -32.1717 -13.4306 -13.4306 -13.0791 -13.0791 -12.9923 -12.9923 -9.1383 -9.1383 -8.8500 -8.8500 -8.1119 -8.1119 3.5311 3.5311 5.0955 5.0955 5.1241 5.1241 5.1555 5.1555 5.5796 5.5796 5.6355 5.6355 5.9028 5.9028 7.6677 7.6677 7.7973 7.7973 11.4305 11.4305 13.1247 13.1247 13.2328 13.2329 13.3548 13.3548 k = 0.0000 0.4625-0.0000 ( 2573 PWs) bands (ev): -32.1717 -32.1717 -13.4313 -13.4313 -13.0797 -13.0797 -12.9922 -12.9922 -9.1353 -9.1353 -8.8496 -8.8496 -8.1005 -8.1005 3.5010 3.5010 5.0920 5.0920 5.1192 5.1192 5.1428 5.1428 5.5720 5.5720 5.6288 5.6288 5.8963 5.8963 7.6668 7.6668 7.7965 7.7965 11.4397 11.4397 13.1393 13.1393 13.2456 13.2456 13.3426 13.3426 k = 0.0000 0.4750-0.0000 ( 2565 PWs) bands (ev): -32.1716 -32.1716 -13.4318 -13.4318 -13.0802 -13.0802 -12.9921 -12.9921 -9.1331 -9.1331 -8.8494 -8.8494 -8.0923 -8.0923 3.4792 3.4792 5.0896 5.0896 5.1156 5.1156 5.1337 5.1337 5.5666 5.5666 5.6241 5.6241 5.8915 5.8915 7.6661 7.6661 7.7959 7.7959 11.4465 11.4465 13.1498 13.1498 13.2548 13.2548 13.3338 13.3338 k = 0.0000 0.4875-0.0000 ( 2560 PWs) bands (ev): -32.1716 -32.1716 -13.4321 -13.4321 -13.0805 -13.0805 -12.9921 -12.9921 -9.1317 -9.1317 -8.8493 -8.8493 -8.0874 -8.0874 3.4661 3.4661 5.0882 5.0882 5.1135 5.1135 5.1282 5.1282 5.5633 5.5633 5.6213 5.6213 5.8887 5.8887 7.6657 7.6657 7.7956 7.7956 11.4506 11.4506 13.1562 13.1562 13.2602 13.2602 13.3285 13.3285 k = 0.0000 0.5000-0.0000 ( 2560 PWs) bands (ev): -32.1716 -32.1716 -13.4322 -13.4322 -13.0806 -13.0806 -12.9921 -12.9921 -9.1313 -9.1313 -8.8492 -8.8492 -8.0857 -8.0857 3.4617 3.4617 5.0877 5.0877 5.1128 5.1128 5.1264 5.1264 5.5622 5.5622 5.6203 5.6203 5.8877 5.8877 7.6656 7.6656 7.7955 7.7955 11.4519 11.4519 13.1584 13.1584 13.2620 13.2620 13.3268 13.3268 k = 0.0000 0.5000-0.0000 ( 2560 PWs) bands (ev): -32.1716 -32.1716 -13.4322 -13.4322 -13.0806 -13.0806 -12.9921 -12.9921 -9.1313 -9.1313 -8.8492 -8.8492 -8.0857 -8.0857 3.4617 3.4617 5.0877 5.0877 5.1128 5.1128 5.1264 5.1264 5.5622 5.5622 5.6203 5.6203 5.8877 5.8877 7.6656 7.6656 7.7955 7.7955 11.4519 11.4519 13.1584 13.1584 13.2620 13.2620 13.3268 13.3268 k = 0.0125 0.5000-0.0000 ( 2560 PWs) bands (ev): -32.1716 -32.1716 -13.4321 -13.4321 -13.0806 -13.0806 -12.9922 -12.9922 -9.1306 -9.1306 -8.8487 -8.8487 -8.0855 -8.0855 3.4617 3.4617 5.0358 5.0358 5.1006 5.1006 5.1847 5.1847 5.5613 5.5613 5.6193 5.6193 5.8935 5.8935 7.6614 7.6614 7.7912 7.7912 11.4565 11.4565 13.1585 13.1585 13.2613 13.2613 13.3279 13.3279 k = 0.0250 0.5000-0.0000 ( 2568 PWs) bands (ev): -32.1716 -32.1716 -13.4321 -13.4321 -13.0806 -13.0806 -12.9924 -12.9924 -9.1285 -9.1285 -8.8470 -8.8470 -8.0850 -8.0850 3.4617 3.4617 4.9584 4.9584 5.0988 5.0988 5.2469 5.2469 5.5584 5.5584 5.6162 5.6162 5.9108 5.9108 7.6483 7.6483 7.7793 7.7793 11.4700 11.4700 13.1589 13.1589 13.2594 13.2594 13.3312 13.3312 k = 0.0375 0.5000-0.0000 ( 2574 PWs) bands (ev): -32.1716 -32.1716 -13.4320 -13.4320 -13.0805 -13.0805 -12.9927 -12.9927 -9.1252 -9.1252 -8.8441 -8.8441 -8.0842 -8.0842 3.4616 3.4616 4.8769 4.8769 5.0966 5.0966 5.3021 5.3021 5.5535 5.5535 5.6111 5.6111 5.9395 5.9395 7.6245 7.6245 7.7621 7.7621 11.4925 11.4925 13.1588 13.1588 13.2573 13.2573 13.3369 13.3369 k = 0.0500 0.5000-0.0000 ( 2570 PWs) bands (ev): -32.1715 -32.1715 -13.4319 -13.4319 -13.0804 -13.0804 -12.9931 -12.9931 -9.1207 -9.1207 -8.8400 -8.8400 -8.0830 -8.0830 3.4616 3.4616 4.7931 4.7931 5.0937 5.0937 5.3497 5.3497 5.5468 5.5468 5.6039 5.6039 5.9789 5.9789 7.5877 7.5877 7.7425 7.7425 11.5236 11.5236 13.1574 13.1574 13.2568 13.2568 13.3449 13.3449 k = 0.0625 0.5000-0.0000 ( 2566 PWs) bands (ev): -32.1715 -32.1715 -13.4317 -13.4317 -13.0803 -13.0803 -12.9937 -12.9937 -9.1152 -9.1152 -8.8344 -8.8344 -8.0814 -8.0814 3.4615 3.4615 4.7079 4.7079 5.0901 5.0901 5.3897 5.3897 5.5381 5.5381 5.5946 5.5946 6.0281 6.0281 7.5371 7.5371 7.7225 7.7225 11.5630 11.5630 13.1537 13.1537 13.2594 13.2594 13.3552 13.3552 k = 0.0750 0.5000-0.0000 ( 2558 PWs) bands (ev): -32.1714 -32.1714 -13.4315 -13.4315 -13.0801 -13.0801 -12.9943 -12.9943 -9.1089 -9.1089 -8.8273 -8.8273 -8.0796 -8.0796 3.4614 3.4614 4.6219 4.6219 5.0857 5.0857 5.4226 5.4226 5.5277 5.5277 5.5833 5.5833 6.0853 6.0853 7.4731 7.4731 7.7031 7.7031 11.6103 11.6103 13.1475 13.1475 13.2660 13.2660 13.3675 13.3675 k = 0.0875 0.5000-0.0000 ( 2562 PWs) bands (ev): -32.1713 -32.1713 -13.4313 -13.4313 -13.0800 -13.0800 -12.9951 -12.9951 -9.1021 -9.1021 -8.8184 -8.8184 -8.0774 -8.0774 3.4612 3.4612 4.5356 4.5356 5.0806 5.0806 5.4488 5.4488 5.5164 5.5164 5.5698 5.5698 6.1488 6.1488 7.3976 7.3976 7.6838 7.6838 11.6651 11.6651 13.1392 13.1392 13.2768 13.2768 13.3817 13.3817 k = 0.1000 0.5000-0.0000 ( 2558 PWs) bands (ev): -32.1713 -32.1713 -13.4311 -13.4311 -13.0798 -13.0798 -12.9959 -12.9959 -9.0950 -9.0950 -8.8075 -8.8075 -8.0750 -8.0750 3.4610 3.4610 4.4496 4.4496 5.0749 5.0749 5.4653 5.4653 5.5082 5.5082 5.5541 5.5541 6.2168 6.2168 7.3124 7.3124 7.6646 7.6646 11.7267 11.7267 13.1298 13.1298 13.2917 13.2917 13.3979 13.3979 k = 0.1125 0.5000-0.0000 ( 2556 PWs) bands (ev): -32.1712 -32.1712 -13.4309 -13.4309 -13.0797 -13.0797 -12.9968 -12.9968 -9.0879 -9.0879 -8.7944 -8.7944 -8.0723 -8.0723 3.4608 3.4608 4.3641 4.3641 5.0685 5.0685 5.4636 5.4636 5.5115 5.5115 5.5373 5.5373 6.2879 6.2879 7.2196 7.2196 7.6453 7.6453 11.7948 11.7948 13.1200 13.1200 13.3103 13.3103 13.4156 13.4156 k = 0.1250 0.5000-0.0000 ( 2548 PWs) bands (ev): -32.1711 -32.1711 -13.4306 -13.4306 -13.0795 -13.0795 -12.9977 -12.9977 -9.0810 -9.0810 -8.7790 -8.7790 -8.0693 -8.0693 3.4606 3.4606 4.2794 4.2794 5.0615 5.0615 5.4478 5.4478 5.5085 5.5085 5.5334 5.5334 6.3606 6.3606 7.1210 7.1210 7.6259 7.6259 11.8687 11.8687 13.1108 13.1108 13.3320 13.3320 13.4349 13.4349 k = 0.1375 0.5000-0.0000 ( 2552 PWs) bands (ev): -32.1710 -32.1710 -13.4304 -13.4304 -13.0794 -13.0794 -12.9988 -12.9988 -9.0745 -9.0745 -8.7612 -8.7612 -8.0660 -8.0660 3.4603 3.4603 4.1959 4.1959 5.0539 5.0539 5.4261 5.4261 5.4861 5.4861 5.5476 5.5476 6.4340 6.4340 7.0187 7.0187 7.6064 7.6064 11.9479 11.9479 13.1025 13.1025 13.3566 13.3566 13.4554 13.4554 k = 0.1500 0.5000-0.0000 ( 2552 PWs) bands (ev): -32.1709 -32.1709 -13.4301 -13.4301 -13.0792 -13.0792 -12.9998 -12.9998 -9.0687 -9.0687 -8.7408 -8.7408 -8.0625 -8.0625 3.4599 3.4599 4.1137 4.1137 5.0458 5.0458 5.4005 5.4005 5.4586 5.4586 5.5637 5.5637 6.5071 6.5071 6.9145 6.9145 7.5870 7.5870 12.0316 12.0316 13.0956 13.0956 13.3838 13.3838 13.4770 13.4770 k = 0.1625 0.5000-0.0000 ( 2560 PWs) bands (ev): -32.1708 -32.1708 -13.4299 -13.4299 -13.0791 -13.0791 -13.0009 -13.0009 -9.0636 -9.0636 -8.7179 -8.7179 -8.0588 -8.0588 3.4595 3.4595 4.0330 4.0330 5.0373 5.0373 5.3705 5.3705 5.4279 5.4279 5.5800 5.5800 6.5795 6.5795 6.8104 6.8104 7.5678 7.5678 12.1195 12.1195 13.0904 13.0904 13.4136 13.4136 13.4993 13.4993 k = 0.1750 0.5000-0.0000 ( 2556 PWs) bands (ev): -32.1706 -32.1706 -13.4297 -13.4297 -13.0790 -13.0790 -13.0020 -13.0020 -9.0592 -9.0592 -8.6926 -8.6926 -8.0550 -8.0550 3.4591 3.4591 3.9541 3.9541 5.0284 5.0284 5.3347 5.3347 5.3951 5.3951 5.5961 5.5961 6.6504 6.6504 6.7085 6.7085 7.5490 7.5490 12.2107 12.2107 13.0871 13.0871 13.4458 13.4458 13.5222 13.5222 k = 0.1875 0.5000-0.0000 ( 2552 PWs) bands (ev): -32.1705 -32.1705 -13.4294 -13.4294 -13.0789 -13.0789 -13.0030 -13.0030 -9.0556 -9.0556 -8.6650 -8.6650 -8.0509 -8.0509 3.4585 3.4585 3.8770 3.8770 5.0192 5.0192 5.2910 5.2910 5.3619 5.3619 5.6121 5.6121 6.6105 6.6105 6.7196 6.7196 7.5307 7.5307 12.3047 12.3047 13.0858 13.0858 13.4802 13.4802 13.5454 13.5454 k = 0.2000 0.5000-0.0000 ( 2554 PWs) bands (ev): -32.1704 -32.1704 -13.4292 -13.4292 -13.0789 -13.0789 -13.0040 -13.0040 -9.0528 -9.0528 -8.6353 -8.6353 -8.0468 -8.0468 3.4578 3.4578 3.8020 3.8020 5.0097 5.0097 5.2379 5.2379 5.3295 5.3295 5.6281 5.6281 6.5183 6.5183 6.7866 6.7866 7.5130 7.5130 12.4009 12.4009 13.0864 13.0864 13.5167 13.5167 13.5684 13.5684 k = 0.2125 0.5000-0.0000 ( 2558 PWs) bands (ev): -32.1702 -32.1702 -13.4291 -13.4291 -13.0789 -13.0789 -13.0050 -13.0050 -9.0506 -9.0506 -8.6037 -8.6037 -8.0425 -8.0425 3.4571 3.4571 3.7292 3.7292 5.0000 5.0000 5.1749 5.1749 5.2979 5.2979 5.6440 5.6440 6.4333 6.4333 6.8512 6.8512 7.4960 7.4960 12.4987 12.4987 13.0890 13.0890 13.5549 13.5549 13.5912 13.5912 k = 0.2250 0.5000-0.0000 ( 2562 PWs) bands (ev): -32.1701 -32.1701 -13.4290 -13.4290 -13.0789 -13.0789 -13.0060 -13.0060 -9.0490 -9.0490 -8.5704 -8.5704 -8.0381 -8.0381 3.4562 3.4562 3.6587 3.6587 4.9902 4.9902 5.1026 5.1026 5.2669 5.2669 5.6598 5.6598 6.3564 6.3564 6.9131 6.9131 7.4798 7.4798 12.5973 12.5973 13.0934 13.0934 13.5945 13.5945 13.6137 13.6137 k = 0.2375 0.5000-0.0000 ( 2562 PWs) bands (ev): -32.1700 -32.1700 -13.4288 -13.4288 -13.0790 -13.0790 -13.0068 -13.0068 -9.0479 -9.0479 -8.5358 -8.5358 -8.0336 -8.0336 3.4551 3.4551 3.5906 3.5906 4.9803 4.9803 5.0216 5.0216 5.2363 5.2363 5.6756 5.6756 6.2881 6.2881 6.9722 6.9722 7.4643 7.4643 12.6962 12.6962 13.0996 13.0996 13.6262 13.6267 13.6337 13.6345 k = 0.2500 0.5000-0.0000 ( 2562 PWs) bands (ev): -32.1698 -32.1698 -13.4288 -13.4288 -13.0791 -13.0791 -13.0076 -13.0076 -9.0473 -9.0473 -8.5001 -8.5001 -8.0291 -8.0291 3.4538 3.4538 3.5251 3.5251 4.9333 4.9333 4.9703 4.9703 5.2062 5.2062 5.6913 5.6913 6.2282 6.2282 7.0283 7.0283 7.4498 7.4498 12.7945 12.7945 13.1075 13.1075 13.5976 13.5976 13.6533 13.6534 k = 0.2625 0.5000-0.0000 ( 2562 PWs) bands (ev): -32.1697 -32.1697 -13.4287 -13.4287 -13.0792 -13.0792 -13.0083 -13.0083 -9.0471 -9.0471 -8.4635 -8.4635 -8.0246 -8.0246 3.4520 3.4520 3.4624 3.4624 4.8390 4.8390 4.9604 4.9604 5.1764 5.1764 5.7067 5.7067 6.1764 6.1764 7.0813 7.0813 7.4361 7.4361 12.8917 12.8917 13.1168 13.1168 13.5662 13.5662 13.6724 13.6724 k = 0.2750 0.5000-0.0000 ( 2564 PWs) bands (ev): -32.1695 -32.1695 -13.4287 -13.4287 -13.0794 -13.0794 -13.0090 -13.0090 -9.0472 -9.0472 -8.4264 -8.4264 -8.0200 -8.0200 3.4017 3.4017 3.4507 3.4507 4.7404 4.7404 4.9506 4.9506 5.1472 5.1472 5.7220 5.7220 6.1318 6.1318 7.1312 7.1312 7.4233 7.4233 12.9869 12.9869 13.1276 13.1276 13.5359 13.5359 13.6901 13.6901 k = 0.2875 0.5000-0.0000 ( 2564 PWs) bands (ev): -32.1694 -32.1694 -13.4287 -13.4287 -13.0797 -13.0797 -13.0095 -13.0095 -9.0476 -9.0476 -8.3891 -8.3891 -8.0155 -8.0155 3.3443 3.3443 3.4485 3.4485 4.6393 4.6393 4.9410 4.9410 5.1187 5.1187 5.7369 5.7369 6.0936 6.0936 7.1779 7.1779 7.4113 7.4113 13.0786 13.0786 13.1402 13.1402 13.5069 13.5069 13.7063 13.7063 k = 0.3000 0.5000-0.0000 ( 2564 PWs) bands (ev): -32.1693 -32.1693 -13.4288 -13.4288 -13.0800 -13.0800 -13.0100 -13.0100 -9.0482 -9.0482 -8.3518 -8.3518 -8.0110 -8.0110 3.2898 3.2898 3.4459 3.4459 4.5372 4.5372 4.9316 4.9316 5.0909 5.0909 5.7515 5.7515 6.0609 6.0609 7.2214 7.2214 7.4003 7.4003 13.1458 13.1458 13.1746 13.1746 13.4793 13.4793 13.7211 13.7211 k = 0.3125 0.5000-0.0000 ( 2568 PWs) bands (ev): -32.1691 -32.1691 -13.4288 -13.4288 -13.0803 -13.0803 -13.0104 -13.0104 -9.0490 -9.0490 -8.3148 -8.3148 -8.0065 -8.0065 3.2382 3.2382 3.4428 3.4428 4.4357 4.4357 4.9224 4.9224 5.0641 5.0641 5.7657 5.7657 6.0328 6.0328 7.2616 7.2616 7.3901 7.3901 13.1622 13.1622 13.2563 13.2563 13.4531 13.4531 13.7345 13.7345 k = 0.3250 0.5000-0.0000 ( 2564 PWs) bands (ev): -32.1690 -32.1690 -13.4289 -13.4289 -13.0806 -13.0806 -13.0106 -13.0106 -9.0499 -9.0499 -8.2786 -8.2786 -8.0021 -8.0021 3.1896 3.1896 3.4390 3.4390 4.3363 4.3363 4.9136 4.9136 5.0383 5.0383 5.7794 5.7794 6.0087 6.0087 7.2987 7.2987 7.3809 7.3809 13.1760 13.1760 13.3358 13.3358 13.4286 13.4286 13.7467 13.7467 k = 0.3375 0.5000-0.0000 ( 2564 PWs) bands (ev): -32.1689 -32.1689 -13.4291 -13.4291 -13.0809 -13.0809 -13.0109 -13.0109 -9.0508 -9.0508 -8.2433 -8.2433 -7.9977 -7.9977 3.1441 3.1441 3.4345 3.4345 4.2404 4.2404 4.9051 4.9051 5.0137 5.0137 5.7924 5.7924 5.9879 5.9879 7.3324 7.3324 7.3728 7.3728 13.1895 13.1895 13.4024 13.4024 13.4133 13.4133 13.7576 13.7576 k = 0.3500 0.5000-0.0000 ( 2568 PWs) bands (ev): -32.1688 -32.1688 -13.4292 -13.4292 -13.0813 -13.0813 -13.0111 -13.0111 -9.0518 -9.0518 -8.2094 -8.2094 -7.9934 -7.9934 3.1018 3.1018 3.4289 3.4289 4.1492 4.1492 4.8971 4.8971 4.9905 4.9905 5.8049 5.8049 5.9700 5.9700 7.3577 7.3577 7.3707 7.3707 13.2029 13.2029 13.3834 13.3834 13.4788 13.4788 13.7674 13.7674 k = 0.3625 0.5000-0.0000 ( 2562 PWs) bands (ev): -32.1687 -32.1687 -13.4293 -13.4293 -13.0816 -13.0816 -13.0112 -13.0112 -9.0529 -9.0529 -8.1771 -8.1771 -7.9890 -7.9890 3.0626 3.0626 3.4220 3.4220 4.0639 4.0639 4.8895 4.8895 4.9687 4.9687 5.8166 5.8166 5.9546 5.9546 7.3556 7.3556 7.3940 7.3940 13.2159 13.2159 13.3636 13.3637 13.5401 13.5401 13.7762 13.7762 k = 0.3750 0.5000-0.0000 ( 2562 PWs) bands (ev): -32.1686 -32.1686 -13.4295 -13.4295 -13.0820 -13.0820 -13.0113 -13.0113 -9.0539 -9.0539 -8.1468 -8.1468 -7.9847 -7.9847 3.0267 3.0267 3.4137 3.4137 3.9856 3.9856 4.8825 4.8825 4.9484 4.9484 5.8274 5.8274 5.9414 5.9414 7.3497 7.3497 7.4189 7.4189 13.2284 13.2284 13.3454 13.3454 13.5944 13.5944 13.7840 13.7840 k = 0.3875 0.5000-0.0000 ( 2558 PWs) bands (ev): -32.1685 -32.1685 -13.4297 -13.4297 -13.0823 -13.0823 -13.0113 -13.0113 -9.0549 -9.0549 -8.1189 -8.1189 -7.9802 -7.9802 2.9941 2.9941 3.4036 3.4036 3.9151 3.9151 4.8760 4.8760 4.9298 4.9298 5.8374 5.8374 5.9300 5.9300 7.3442 7.3442 7.4414 7.4414 13.2402 13.2402 13.3288 13.3288 13.6416 13.6416 13.7909 13.7909 k = 0.4000 0.5000-0.0000 ( 2550 PWs) bands (ev): -32.1684 -32.1684 -13.4298 -13.4298 -13.0826 -13.0826 -13.0112 -13.0112 -9.0559 -9.0559 -8.0938 -8.0938 -7.9756 -7.9756 2.9648 2.9648 3.3916 3.3916 3.8534 3.8534 4.8700 4.8700 4.9130 4.9130 5.8464 5.8464 5.9204 5.9204 7.3393 7.3393 7.4613 7.4613 13.2512 13.2512 13.3139 13.3139 13.6820 13.6820 13.7970 13.7970 k = 0.4125 0.5000-0.0000 ( 2550 PWs) bands (ev): -32.1683 -32.1683 -13.4300 -13.4300 -13.0829 -13.0829 -13.0112 -13.0112 -9.0568 -9.0568 -8.0717 -8.0717 -7.9706 -7.9706 2.9389 2.9389 3.3778 3.3778 3.8009 3.8009 4.8647 4.8647 4.8979 4.8979 5.8542 5.8542 5.9125 5.9125 7.3350 7.3350 7.4787 7.4787 13.2612 13.2612 13.3007 13.3007 13.7157 13.7157 13.8025 13.8025 k = 0.4250 0.5000-0.0000 ( 2550 PWs) bands (ev): -32.1682 -32.1682 -13.4301 -13.4301 -13.0832 -13.0832 -13.0112 -13.0112 -9.0576 -9.0576 -8.0531 -8.0531 -7.9653 -7.9653 2.9164 2.9164 3.3625 3.3625 3.7577 3.7577 4.8599 4.8599 4.8848 4.8848 5.8609 5.8609 5.9061 5.9061 7.3312 7.3312 7.4936 7.4936 13.2701 13.2701 13.2892 13.2892 13.7431 13.7431 13.8073 13.8073 k = 0.4375 0.5000-0.0000 ( 2546 PWs) bands (ev): -32.1682 -32.1682 -13.4302 -13.4302 -13.0834 -13.0834 -13.0112 -13.0112 -9.0583 -9.0583 -8.0382 -8.0382 -7.9596 -7.9596 2.8973 2.8973 3.3465 3.3465 3.7235 3.7235 4.8558 4.8558 4.8736 4.8736 5.8661 5.8661 5.9012 5.9012 7.3281 7.3281 7.5060 7.5060 13.2779 13.2779 13.2794 13.2794 13.7648 13.7648 13.8118 13.8118 k = 0.4500 0.5000-0.0000 ( 2554 PWs) bands (ev): -32.1681 -32.1681 -13.4304 -13.4304 -13.0836 -13.0836 -13.0111 -13.0111 -9.0589 -9.0589 -8.0268 -8.0268 -7.9538 -7.9538 2.8816 2.8816 3.3310 3.3310 3.6975 3.6975 4.8523 4.8523 4.8646 4.8646 5.8699 5.8699 5.8980 5.8980 7.3256 7.3256 7.5161 7.5161 13.2714 13.2714 13.2842 13.2842 13.7811 13.7811 13.8161 13.8161 k = 0.4625 0.5000-0.0000 ( 2550 PWs) bands (ev): -32.1681 -32.1681 -13.4304 -13.4304 -13.0837 -13.0837 -13.0111 -13.0111 -9.0593 -9.0593 -8.0188 -8.0188 -7.9483 -7.9483 2.8694 2.8694 3.3173 3.3173 3.6786 3.6786 4.8493 4.8493 4.8578 4.8578 5.8721 5.8721 5.8963 5.8963 7.3236 7.3236 7.5239 7.5239 13.2652 13.2652 13.2893 13.2893 13.7924 13.7924 13.8203 13.8203 k = 0.4750 0.5000-0.0000 ( 2544 PWs) bands (ev): -32.1681 -32.1681 -13.4305 -13.4305 -13.0838 -13.0838 -13.0111 -13.0111 -9.0597 -9.0597 -8.0134 -8.0134 -7.9439 -7.9439 2.8607 2.8607 3.3065 3.3065 3.6660 3.6660 4.8467 4.8467 4.8532 4.8532 5.8731 5.8731 5.8957 5.8957 7.3222 7.3222 7.5295 7.5295 13.2608 13.2608 13.2930 13.2930 13.7994 13.7994 13.8241 13.8241 k = 0.4875 0.5000-0.0000 ( 2544 PWs) bands (ev): -32.1680 -32.1680 -13.4305 -13.4305 -13.0839 -13.0839 -13.0110 -13.0110 -9.0599 -9.0599 -8.0105 -8.0105 -7.9410 -7.9410 2.8554 2.8554 3.2996 3.2996 3.6587 3.6587 4.8449 4.8449 4.8508 4.8508 5.8734 5.8734 5.8956 5.8956 7.3214 7.3214 7.5328 7.5328 13.2581 13.2581 13.2952 13.2952 13.8030 13.8030 13.8268 13.8268 k = 0.5000 0.5000-0.0000 ( 2544 PWs) bands (ev): -32.1680 -32.1680 -13.4305 -13.4305 -13.0839 -13.0839 -13.0110 -13.0110 -9.0599 -9.0599 -8.0095 -8.0095 -7.9399 -7.9399 2.8537 2.8537 3.2972 3.2972 3.6564 3.6564 4.8442 4.8442 4.8501 4.8501 5.8735 5.8735 5.8957 5.8957 7.3211 7.3211 7.5339 7.5339 13.2572 13.2572 13.2959 13.2959 13.8041 13.8041 13.8278 13.8278 k = 0.5000 0.5000-0.0000 ( 2544 PWs) bands (ev): -32.1680 -32.1680 -13.4305 -13.4305 -13.0839 -13.0839 -13.0110 -13.0110 -9.0599 -9.0599 -8.0095 -8.0095 -7.9399 -7.9399 2.8537 2.8537 3.2972 3.2972 3.6564 3.6564 4.8442 4.8442 4.8501 4.8501 5.8735 5.8735 5.8957 5.8957 7.3211 7.3211 7.5339 7.5339 13.2572 13.2572 13.2959 13.2959 13.8041 13.8041 13.8278 13.8278 k = 0.4911 0.4911-0.0000 ( 2544 PWs) bands (ev): -32.1680 -32.1680 -13.4305 -13.4305 -13.0839 -13.0839 -13.0110 -13.0110 -9.0599 -9.0599 -8.0105 -8.0105 -7.9410 -7.9410 2.8554 2.8554 3.2997 3.2997 3.6587 3.6587 4.8449 4.8449 4.8508 4.8508 5.8734 5.8734 5.8956 5.8956 7.3214 7.3214 7.5328 7.5328 13.2581 13.2581 13.2952 13.2952 13.8030 13.8030 13.8268 13.8268 k = 0.4821 0.4821-0.0000 ( 2544 PWs) bands (ev): -32.1681 -32.1681 -13.4305 -13.4305 -13.0838 -13.0838 -13.0111 -13.0111 -9.0596 -9.0596 -8.0134 -8.0134 -7.9441 -7.9441 2.8608 2.8608 3.3069 3.3069 3.6659 3.6659 4.8469 4.8469 4.8532 4.8532 5.8733 5.8733 5.8955 5.8955 7.3222 7.3222 7.5294 7.5294 13.2602 13.2602 13.2935 13.2935 13.7993 13.7993 13.8241 13.8241 k = 0.4732 0.4732-0.0000 ( 2542 PWs) bands (ev): -32.1681 -32.1681 -13.4304 -13.4304 -13.0837 -13.0837 -13.0111 -13.0111 -9.0593 -9.0593 -8.0182 -8.0182 -7.9493 -7.9493 2.8697 2.8697 3.3190 3.3190 3.6779 3.6779 4.8500 4.8500 4.8573 4.8573 5.8728 5.8728 5.8956 5.8956 7.3237 7.3237 7.5238 7.5238 13.2614 13.2614 13.2929 13.2929 13.7923 13.7923 13.8204 13.8204 k = 0.4643 0.4643-0.0000 ( 2558 PWs) bands (ev): -32.1681 -32.1681 -13.4304 -13.4304 -13.0836 -13.0836 -13.0112 -13.0112 -9.0589 -9.0589 -8.0250 -8.0250 -7.9564 -7.9564 2.8821 2.8821 3.3359 3.3359 3.6946 3.6946 4.8538 4.8538 4.8636 4.8636 5.8718 5.8718 5.8962 5.8962 7.3256 7.3256 7.5161 7.5161 13.2584 13.2584 13.2967 13.2967 13.7812 13.7812 13.8163 13.8163 k = 0.4554 0.4554-0.0000 ( 2554 PWs) bands (ev): -32.1682 -32.1682 -13.4302 -13.4302 -13.0834 -13.0834 -13.0112 -13.0112 -9.0583 -9.0583 -8.0338 -8.0338 -7.9654 -7.9654 2.8980 2.8980 3.3575 3.3575 3.7159 3.7159 4.8584 4.8584 4.8719 4.8719 5.8702 5.8702 5.8974 5.8974 7.3282 7.3282 7.5062 7.5062 13.2498 13.2498 13.3061 13.3061 13.7659 13.7659 13.8120 13.8120 k = 0.4464 0.4464-0.0000 ( 2550 PWs) bands (ev): -32.1682 -32.1682 -13.4300 -13.4300 -13.0831 -13.0831 -13.0112 -13.0112 -9.0576 -9.0576 -8.0445 -8.0445 -7.9763 -7.9763 2.9173 2.9173 3.3838 3.3838 3.7419 3.7419 4.8639 4.8639 4.8823 4.8823 5.8678 5.8678 5.8995 5.8995 7.3313 7.3313 7.4942 7.4942 13.2369 13.2369 13.3195 13.3195 13.7464 13.7464 13.8072 13.8072 k = 0.4375 0.4375-0.0000 ( 2550 PWs) bands (ev): -32.1683 -32.1683 -13.4298 -13.4298 -13.0827 -13.0827 -13.0113 -13.0113 -9.0569 -9.0569 -8.0571 -8.0571 -7.9888 -7.9888 2.9400 2.9400 3.4146 3.4146 3.7725 3.7725 4.8701 4.8701 4.8946 4.8946 5.8649 5.8649 5.9025 5.9025 7.3350 7.3350 7.4802 7.4802 13.2206 13.2206 13.3358 13.3358 13.7230 13.7230 13.8015 13.8015 k = 0.4286 0.4286-0.0000 ( 2562 PWs) bands (ev): -32.1684 -32.1684 -13.4296 -13.4296 -13.0824 -13.0824 -13.0114 -13.0114 -9.0562 -9.0562 -8.0718 -8.0718 -8.0029 -8.0029 2.9660 2.9660 3.4499 3.4499 3.8076 3.8076 4.8772 4.8772 4.9089 4.9089 5.8616 5.8616 5.9064 5.9064 7.3392 7.3392 7.4643 7.4643 13.2014 13.2014 13.3541 13.3541 13.6956 13.6956 13.7942 13.7942 k = 0.4196 0.4196-0.0000 ( 2558 PWs) bands (ev): -32.1685 -32.1685 -13.4293 -13.4293 -13.0819 -13.0819 -13.0115 -13.0115 -9.0555 -9.0555 -8.0883 -8.0883 -8.0184 -8.0184 2.9952 2.9952 3.4896 3.4896 3.8470 3.8470 4.8851 4.8851 4.9251 4.9251 5.8582 5.8582 5.9111 5.9111 7.3440 7.3440 7.4466 7.4466 13.1796 13.1796 13.3743 13.3743 13.6646 13.6646 13.7849 13.7849 k = 0.4107 0.4107-0.0000 ( 2566 PWs) bands (ev): -32.1686 -32.1686 -13.4290 -13.4290 -13.0814 -13.0814 -13.0116 -13.0116 -9.0548 -9.0548 -8.1068 -8.1068 -8.0352 -8.0352 3.0277 3.0277 3.5335 3.5335 3.8908 3.8908 4.8938 4.8938 4.9431 4.9431 5.8548 5.8548 5.9166 5.9166 7.3493 7.3493 7.4272 7.4272 13.1552 13.1552 13.3955 13.3955 13.6298 13.6298 13.7724 13.7724 k = 0.4018 0.4018-0.0000 ( 2570 PWs) bands (ev): -32.1687 -32.1687 -13.4287 -13.4287 -13.0809 -13.0809 -13.0116 -13.0116 -9.0542 -9.0542 -8.1271 -8.1271 -8.0532 -8.0532 3.0632 3.0632 3.5815 3.5815 3.9386 3.9386 4.9033 4.9033 4.9631 4.9631 5.8518 5.8518 5.9230 5.9230 7.3550 7.3550 7.4064 7.4064 13.1283 13.1283 13.4175 13.4175 13.5914 13.5914 13.7555 13.7555 k = 0.3929 0.3929-0.0000 ( 2570 PWs) bands (ev): -32.1688 -32.1688 -13.4283 -13.4283 -13.0802 -13.0802 -13.0117 -13.0117 -9.0537 -9.0537 -8.1492 -8.1492 -8.0722 -8.0722 3.1017 3.1017 3.6334 3.6334 3.9904 3.9904 4.9136 4.9136 4.9848 4.9848 5.8493 5.8493 5.9302 5.9302 7.3606 7.3606 7.3847 7.3847 13.0991 13.0991 13.4397 13.4397 13.5497 13.5497 13.7322 13.7322 k = 0.3839 0.3839-0.0000 ( 2566 PWs) bands (ev): -32.1690 -32.1690 -13.4278 -13.4278 -13.0794 -13.0794 -13.0117 -13.0117 -9.0534 -9.0534 -8.1729 -8.1729 -8.0922 -8.0922 3.1432 3.1432 3.6891 3.6891 4.0460 4.0460 4.9245 4.9245 5.0083 5.0083 5.8476 5.8476 5.9383 5.9383 7.3560 7.3560 7.3725 7.3725 13.0676 13.0676 13.4612 13.4612 13.5050 13.5050 13.7003 13.7003 k = 0.3750 0.3750-0.0000 ( 2562 PWs) bands (ev): -32.1691 -32.1691 -13.4273 -13.4273 -13.0786 -13.0786 -13.0118 -13.0118 -9.0534 -9.0534 -8.1982 -8.1982 -8.1130 -8.1130 3.1875 3.1875 3.7483 3.7483 4.1052 4.1052 4.9362 4.9362 5.0336 5.0336 5.8471 5.8471 5.9473 5.9473 7.3329 7.3329 7.3782 7.3782 13.0340 13.0340 13.4533 13.4533 13.4856 13.4856 13.6576 13.6576 k = 0.3661 0.3661-0.0000 ( 2564 PWs) bands (ev): -32.1693 -32.1693 -13.4267 -13.4267 -13.0777 -13.0777 -13.0118 -13.0118 -9.0536 -9.0536 -8.2249 -8.2249 -8.1347 -8.1347 3.2346 3.2346 3.8108 3.8108 4.1677 4.1677 4.9485 4.9485 5.0607 5.0607 5.8479 5.8479 5.9572 5.9572 7.3069 7.3069 7.3862 7.3862 12.9981 12.9981 13.4024 13.4024 13.5047 13.5047 13.6033 13.6033 k = 0.3571 0.3571-0.0000 ( 2568 PWs) bands (ev): -32.1694 -32.1694 -13.4261 -13.4261 -13.0767 -13.0767 -13.0118 -13.0118 -9.0542 -9.0542 -8.2528 -8.2528 -8.1570 -8.1570 3.2843 3.2843 3.8764 3.8764 4.2334 4.2334 4.9614 4.9614 5.0894 5.0894 5.8503 5.8503 5.9681 5.9681 7.2798 7.2798 7.3949 7.3949 12.9603 12.9603 13.3473 13.3473 13.5231 13.5231 13.5382 13.5382 k = 0.3482 0.3482-0.0000 ( 2568 PWs) bands (ev): -32.1696 -32.1696 -13.4254 -13.4254 -13.0756 -13.0756 -13.0118 -13.0118 -9.0552 -9.0552 -8.2817 -8.2817 -8.1800 -8.1800 3.3365 3.3365 3.9448 3.9448 4.3020 4.3020 4.9748 4.9748 5.1199 5.1199 5.8547 5.8547 5.9802 5.9802 7.2519 7.2519 7.4044 7.4044 12.9206 12.9206 13.2890 13.2890 13.4637 13.4637 13.5396 13.5396 k = 0.3393 0.3393-0.0000 ( 2562 PWs) bands (ev): -32.1697 -32.1697 -13.4246 -13.4246 -13.0743 -13.0743 -13.0117 -13.0117 -9.0567 -9.0567 -8.3115 -8.3115 -8.2036 -8.2036 3.3912 3.3912 4.0157 4.0157 4.3731 4.3731 4.9888 4.9888 5.1519 5.1519 5.8613 5.8613 5.9934 5.9934 7.2233 7.2233 7.4144 7.4144 12.8790 12.8790 13.2278 13.2278 13.3824 13.3824 13.5534 13.5534 k = 0.3304 0.3304-0.0000 ( 2562 PWs) bands (ev): -32.1699 -32.1699 -13.4238 -13.4238 -13.0730 -13.0730 -13.0117 -13.0117 -9.0588 -9.0588 -8.3419 -8.3419 -8.2277 -8.2277 3.4482 3.4482 4.0888 4.0888 4.4464 4.4464 5.0032 5.0032 5.1856 5.1856 5.8704 5.8704 6.0080 6.0080 7.1942 7.1942 7.4250 7.4250 12.8356 12.8356 13.1636 13.1636 13.2960 13.2960 13.5639 13.5639 k = 0.3214 0.3214-0.0000 ( 2570 PWs) bands (ev): -32.1701 -32.1701 -13.4229 -13.4229 -13.0716 -13.0716 -13.0116 -13.0116 -9.0615 -9.0615 -8.3727 -8.3727 -8.2523 -8.2523 3.5074 3.5074 4.1638 4.1638 4.5216 4.5216 5.0180 5.0180 5.2209 5.2209 5.8824 5.8824 6.0240 6.0240 7.1648 7.1648 7.4362 7.4362 12.7907 12.7907 13.0966 13.0966 13.2062 13.2062 13.5702 13.5702 k = 0.3125 0.3125-0.0000 ( 2572 PWs) bands (ev): -32.1703 -32.1703 -13.4220 -13.4220 -13.0701 -13.0701 -13.0115 -13.0115 -9.0650 -9.0650 -8.4038 -8.4038 -8.2772 -8.2772 3.5687 3.5687 4.2402 4.2402 4.5982 4.5982 5.0333 5.0333 5.2576 5.2576 5.8977 5.8977 6.0416 6.0416 7.1353 7.1353 7.4480 7.4480 12.7442 12.7442 13.0268 13.0268 13.1142 13.1142 13.5333 13.5355 k = 0.3036 0.3036-0.0000 ( 2578 PWs) bands (ev): -32.1705 -32.1705 -13.4210 -13.4210 -13.0685 -13.0685 -13.0113 -13.0113 -9.0693 -9.0693 -8.4348 -8.4348 -8.3024 -8.3024 3.6320 3.6320 4.3176 4.3176 4.6760 4.6760 5.0488 5.0488 5.2958 5.2958 5.9164 5.9164 6.0609 6.0609 7.1059 7.1059 7.4604 7.4604 12.6963 12.6963 12.9539 12.9539 13.0213 13.0213 13.4719 13.4753 k = 0.2946 0.2946-0.0000 ( 2582 PWs) bands (ev): -32.1707 -32.1707 -13.4199 -13.4199 -13.0668 -13.0668 -13.0112 -13.0112 -9.0745 -9.0745 -8.4657 -8.4657 -8.3278 -8.3278 3.6971 3.6971 4.3956 4.3956 4.7543 4.7543 5.0648 5.0648 5.3355 5.3355 5.9391 5.9391 6.0823 6.0823 7.0767 7.0767 7.4733 7.4733 12.6470 12.6470 12.8773 12.8773 12.9289 12.9289 13.4094 13.4094 k = 0.2857 0.2857-0.0000 ( 2580 PWs) bands (ev): -32.1709 -32.1709 -13.4187 -13.4187 -13.0650 -13.0650 -13.0110 -13.0110 -9.0808 -9.0808 -8.4962 -8.4962 -8.3534 -8.3534 3.7638 3.7638 4.4737 4.4737 4.8328 4.8328 5.0810 5.0810 5.3764 5.3764 5.9661 5.9661 6.1059 6.1059 7.0479 7.0479 7.4867 7.4867 12.5966 12.5966 12.7957 12.7957 12.8392 12.8392 13.3464 13.3464 k = 0.2768 0.2768-0.0000 ( 2584 PWs) bands (ev): -32.1711 -32.1711 -13.4175 -13.4175 -13.0630 -13.0630 -13.0107 -13.0107 -9.0882 -9.0882 -8.5260 -8.5260 -8.3791 -8.3791 3.8320 3.8320 4.5512 4.5512 4.9108 4.9108 5.0976 5.0976 5.4187 5.4187 5.9978 5.9978 6.1319 6.1319 7.0198 7.0198 7.5007 7.5007 12.5449 12.5449 12.7082 12.7082 12.7535 12.7535 13.2829 13.2829 k = 0.2679 0.2679-0.0000 ( 2584 PWs) bands (ev): -32.1713 -32.1713 -13.4162 -13.4162 -13.0610 -13.0610 -13.0104 -13.0104 -9.0968 -9.0968 -8.5550 -8.5550 -8.4048 -8.4048 3.9015 3.9015 4.6276 4.6276 4.9877 4.9877 5.1147 5.1147 5.4621 5.4621 6.0343 6.0343 6.1607 6.1607 6.9925 6.9925 7.5152 7.5152 12.4921 12.4921 12.6167 12.6167 12.6708 12.6708 13.2193 13.2193 k = 0.2589 0.2589-0.0000 ( 2572 PWs) bands (ev): -32.1716 -32.1716 -13.4149 -13.4149 -13.0588 -13.0588 -13.0101 -13.0101 -9.1067 -9.1067 -8.5829 -8.5829 -8.4304 -8.4304 3.9721 3.9721 4.7022 4.7022 5.0621 5.0621 5.1334 5.1334 5.5067 5.5067 6.0761 6.0761 6.1925 6.1925 6.9663 6.9663 7.5302 7.5302 12.4381 12.4381 12.5236 12.5236 12.5892 12.5892 13.1556 13.1556 k = 0.2500 0.2500-0.0000 ( 2556 PWs) bands (ev): -32.1718 -32.1718 -13.4134 -13.4134 -13.0565 -13.0565 -13.0097 -13.0097 -9.1180 -9.1180 -8.6096 -8.6096 -8.4559 -8.4559 4.0436 4.0436 4.7745 4.7745 5.1257 5.1257 5.1616 5.1616 5.5523 5.5523 6.1232 6.1232 6.2276 6.2276 6.9415 6.9415 7.5457 7.5457 12.3824 12.3824 12.4308 12.4308 12.5078 12.5078 13.0921 13.0921 k = 0.2411 0.2411-0.0000 ( 2566 PWs) bands (ev): -32.1720 -32.1720 -13.4120 -13.4120 -13.0542 -13.0542 -13.0093 -13.0093 -9.1307 -9.1307 -8.6349 -8.6349 -8.4812 -8.4812 4.1158 4.1158 4.8436 4.8436 5.1565 5.1565 5.2209 5.2209 5.5989 5.5989 6.1758 6.1758 6.2662 6.2662 6.9183 6.9183 7.5616 7.5616 12.3212 12.3212 12.3429 12.3429 12.4263 12.4263 13.0288 13.0288 k = 0.2321 0.2321-0.0000 ( 2574 PWs) bands (ev): -32.1722 -32.1722 -13.4105 -13.4105 -13.0518 -13.0518 -13.0090 -13.0090 -9.1448 -9.1448 -8.6588 -8.6588 -8.5061 -8.5061 4.1883 4.1883 4.9090 4.9090 5.1759 5.1759 5.2899 5.2899 5.6463 5.6463 6.2337 6.2337 6.3083 6.3083 6.8972 6.8972 7.5780 7.5780 12.2393 12.2393 12.2753 12.2753 12.3451 12.3451 12.9658 12.9659 k = 0.2232 0.2232-0.0000 ( 2566 PWs) bands (ev): -32.1724 -32.1724 -13.4089 -13.4089 -13.0493 -13.0493 -13.0085 -13.0085 -9.1603 -9.1603 -8.6810 -8.6810 -8.5308 -8.5308 4.2611 4.2611 4.9700 4.9700 5.1939 5.1939 5.3586 5.3586 5.6945 5.6945 6.2965 6.2965 6.3539 6.3539 6.8787 6.8787 7.5947 7.5947 12.1498 12.1498 12.2146 12.2146 12.2648 12.2648 12.9037 12.9037 k = 0.2143 0.2143-0.0000 ( 2566 PWs) bands (ev): -32.1726 -32.1726 -13.4073 -13.4073 -13.0467 -13.0467 -13.0081 -13.0081 -9.1771 -9.1771 -8.7016 -8.7016 -8.5550 -8.5550 4.3337 4.3337 5.0261 5.0261 5.2117 5.2117 5.4259 5.4259 5.7433 5.7433 6.3634 6.3634 6.4031 6.4031 6.8637 6.8637 7.6118 7.6118 12.0608 12.0608 12.1508 12.1508 12.1879 12.1879 12.8422 12.8422 k = 0.2054 0.2054-0.0000 ( 2562 PWs) bands (ev): -32.1729 -32.1729 -13.4057 -13.4057 -13.0441 -13.0441 -13.0076 -13.0076 -9.1952 -9.1952 -8.7205 -8.7205 -8.5787 -8.5787 4.4059 4.4059 5.0766 5.0766 5.2298 5.2298 5.4918 5.4918 5.7926 5.7926 6.4315 6.4315 6.4569 6.4569 6.8534 6.8534 7.6293 7.6293 11.9734 11.9734 12.0796 12.0796 12.1178 12.1178 12.7817 12.7817 k = 0.1964 0.1964-0.0000 ( 2562 PWs) bands (ev): -32.1731 -32.1731 -13.4040 -13.4040 -13.0414 -13.0414 -13.0071 -13.0071 -9.2142 -9.2142 -8.7379 -8.7379 -8.6019 -8.6019 4.4774 4.4774 5.1212 5.1212 5.2484 5.2484 5.5564 5.5564 5.8423 5.8423 6.4912 6.4912 6.5222 6.5222 6.8499 6.8499 7.6470 7.6470 11.8878 11.8878 12.0021 12.0021 12.0537 12.0537 12.7222 12.7222 k = 0.1875 0.1875-0.0000 ( 2564 PWs) bands (ev): -32.1733 -32.1733 -13.4024 -13.4024 -13.0387 -13.0387 -13.0066 -13.0066 -9.2342 -9.2342 -8.7537 -8.7537 -8.6244 -8.6244 4.5478 4.5478 5.1597 5.1597 5.2677 5.2677 5.6201 5.6201 5.8922 5.8922 6.5392 6.5392 6.5983 6.5983 6.8564 6.8564 7.6649 7.6649 11.8043 11.8043 11.9224 11.9224 11.9913 11.9913 12.6641 12.6641 k = 0.1786 0.1786-0.0000 ( 2564 PWs) bands (ev): -32.1735 -32.1735 -13.4007 -13.4007 -13.0360 -13.0360 -13.0061 -13.0061 -9.2548 -9.2548 -8.7681 -8.7681 -8.6464 -8.6464 4.6170 4.6170 5.1921 5.1921 5.2878 5.2878 5.6831 5.6831 5.9422 5.9422 6.5770 6.5770 6.6787 6.6787 6.8769 6.8769 7.6830 7.6830 11.7231 11.7231 11.8423 11.8423 11.9290 11.9290 12.6073 12.6073 k = 0.1696 0.1696-0.0000 ( 2560 PWs) bands (ev): -32.1737 -32.1737 -13.3991 -13.3991 -13.0332 -13.0332 -13.0055 -13.0055 -9.2758 -9.2758 -8.7811 -8.7811 -8.6675 -8.6675 4.6844 4.6844 5.2190 5.2190 5.3082 5.3082 5.7458 5.7458 5.9920 5.9920 6.6028 6.6028 6.7610 6.7610 6.9141 6.9141 7.7012 7.7012 11.6444 11.6444 11.7629 11.7629 11.8659 11.8659 12.5522 12.5522 k = 0.1607 0.1607-0.0000 ( 2566 PWs) bands (ev): -32.1739 -32.1739 -13.3974 -13.3974 -13.0304 -13.0304 -13.0050 -13.0050 -9.2971 -9.2971 -8.7930 -8.7930 -8.6880 -8.6880 4.7498 4.7498 5.2415 5.2415 5.3283 5.3283 5.8082 5.8082 6.0416 6.0416 6.6175 6.6175 6.8440 6.8440 6.9672 6.9672 7.7195 7.7195 11.5684 11.5684 11.6845 11.6845 11.8017 11.8017 12.4986 12.4986 k = 0.1518 0.1518-0.0000 ( 2564 PWs) bands (ev): -32.1741 -32.1741 -13.3958 -13.3958 -13.0277 -13.0277 -13.0045 -13.0045 -9.3184 -9.3184 -8.8037 -8.8037 -8.7076 -8.7076 4.8130 4.8130 5.2605 5.2605 5.3472 5.3472 5.8705 5.8705 6.0907 6.0907 6.6241 6.6241 6.9272 6.9272 7.0322 7.0322 7.7377 7.7377 11.4952 11.4952 11.6076 11.6076 11.7363 11.7363 12.4471 12.4471 k = 0.1429 0.1429-0.0000 ( 2556 PWs) bands (ev): -32.1743 -32.1743 -13.3942 -13.3942 -13.0249 -13.0249 -13.0039 -13.0039 -9.3395 -9.3395 -8.8135 -8.8135 -8.7263 -8.7263 4.8735 4.8735 5.2772 5.2772 5.3644 5.3644 5.9327 5.9327 6.1391 6.1391 6.6259 6.6259 7.0098 7.0098 7.1051 7.1051 7.7559 7.7559 11.4249 11.4249 11.5325 11.5325 11.6695 11.6695 12.3976 12.3976 k = 0.1339 0.1339-0.0000 ( 2560 PWs) bands (ev): -32.1744 -32.1744 -13.3927 -13.3927 -13.0223 -13.0223 -13.0034 -13.0034 -9.3602 -9.3602 -8.8223 -8.8223 -8.7442 -8.7442 4.9310 4.9310 5.2920 5.2920 5.3798 5.3798 5.9947 5.9947 6.1866 6.1866 6.6251 6.6251 7.0915 7.0915 7.1826 7.1826 7.7739 7.7739 11.3578 11.3578 11.4596 11.4596 11.6016 11.6016 12.3502 12.3502 k = 0.1250 0.1250-0.0000 ( 2556 PWs) bands (ev): -32.1746 -32.1746 -13.3912 -13.3912 -13.0196 -13.0196 -13.0029 -13.0029 -9.3803 -9.3803 -8.8304 -8.8304 -8.7610 -8.7610 4.9854 4.9854 5.3056 5.3056 5.3931 5.3931 6.0563 6.0563 6.2329 6.2329 6.6231 6.6231 7.1718 7.1718 7.2622 7.2622 7.7917 7.7917 11.2939 11.2939 11.3890 11.3890 11.5326 11.5326 12.3051 12.3051 k = 0.1161 0.1161-0.0000 ( 2560 PWs) bands (ev): -32.1748 -32.1748 -13.3898 -13.3898 -13.0171 -13.0171 -13.0024 -13.0024 -9.3997 -9.3997 -8.8376 -8.8376 -8.7769 -8.7769 5.0361 5.0361 5.3184 5.3184 5.4046 5.4046 6.1172 6.1172 6.2778 6.2778 6.6206 6.6206 7.2502 7.2502 7.3421 7.3421 7.8092 7.8092 11.2334 11.2334 11.3213 11.3213 11.4629 11.4629 12.2625 12.2626 k = 0.1071 0.1071-0.0000 ( 2560 PWs) bands (ev): -32.1749 -32.1749 -13.3884 -13.3884 -13.0147 -13.0147 -13.0019 -13.0019 -9.4182 -9.4182 -8.8442 -8.8442 -8.7918 -8.7918 5.0830 5.0830 5.3306 5.3306 5.4145 5.4145 6.1770 6.1770 6.3210 6.3210 6.6181 6.6181 7.3263 7.3263 7.4210 7.4210 7.8264 7.8264 11.1764 11.1764 11.2567 11.2567 11.3931 11.3931 12.2225 12.2225 k = 0.0982 0.0982-0.0000 ( 2550 PWs) bands (ev): -32.1750 -32.1750 -13.3871 -13.3871 -13.0123 -13.0123 -13.0014 -13.0014 -9.4356 -9.4356 -8.8502 -8.8502 -8.8056 -8.8056 5.1256 5.1256 5.3426 5.3426 5.4228 5.4228 6.2353 6.2353 6.3622 6.3622 6.6158 6.6158 7.3993 7.3993 7.4977 7.4977 7.8432 7.8432 11.1232 11.1232 11.1955 11.1955 11.3239 11.3239 12.1852 12.1852 k = 0.0893 0.0893-0.0000 ( 2546 PWs) bands (ev): -32.1752 -32.1752 -13.3859 -13.3859 -13.0101 -13.0101 -13.0009 -13.0009 -9.4520 -9.4520 -8.8555 -8.8555 -8.8183 -8.8183 5.1636 5.1636 5.3547 5.3547 5.4298 5.4298 6.2914 6.2914 6.4013 6.4013 6.6138 6.6138 7.4686 7.4686 7.5712 7.5712 7.8595 7.8595 11.0737 11.0737 11.1380 11.1380 11.2561 11.2561 12.1507 12.1507 k = 0.0804 0.0804-0.0000 ( 2544 PWs) bands (ev): -32.1753 -32.1753 -13.3848 -13.3848 -13.0080 -13.0080 -13.0005 -13.0005 -9.4670 -9.4670 -8.8603 -8.8603 -8.8298 -8.8298 5.1965 5.1965 5.3671 5.3671 5.4356 5.4356 6.3448 6.3448 6.4377 6.4377 6.6122 6.6122 7.5333 7.5333 7.6409 7.6409 7.8754 7.8754 11.0281 11.0281 11.0846 11.0846 11.1907 11.1907 12.1191 12.1191 k = 0.0714 0.0714-0.0000 ( 2540 PWs) bands (ev): -32.1754 -32.1754 -13.3837 -13.3837 -13.0062 -13.0062 -13.0001 -13.0001 -9.4808 -9.4808 -8.8645 -8.8645 -8.8403 -8.8403 5.2242 5.2242 5.3802 5.3802 5.4405 5.4405 6.3950 6.3950 6.4713 6.4713 6.6109 6.6109 7.5928 7.5928 7.7058 7.7058 7.8909 7.8909 10.9866 10.9866 11.0354 11.0354 11.1288 11.1288 12.0906 12.0907 k = 0.0625 0.0625-0.0000 ( 2536 PWs) bands (ev): -32.1755 -32.1755 -13.3828 -13.3828 -13.0045 -13.0045 -12.9998 -12.9998 -9.4931 -9.4931 -8.8682 -8.8682 -8.8495 -8.8495 5.2467 5.2467 5.3938 5.3938 5.4446 5.4446 6.4411 6.4411 6.5019 6.5019 6.6100 6.6100 7.6463 7.6463 7.7652 7.7652 7.9058 7.9058 10.9492 10.9492 10.9906 10.9906 11.0717 11.0717 12.0737 12.0804 k = 0.0536 0.0536-0.0000 ( 2536 PWs) bands (ev): -32.1756 -32.1756 -13.3820 -13.3820 -13.0030 -13.0030 -12.9995 -12.9995 -9.5039 -9.5039 -8.8714 -8.8714 -8.8576 -8.8576 5.2643 5.2643 5.4075 5.4075 5.4480 5.4480 6.4826 6.4826 6.5290 6.5290 6.6094 6.6094 7.6929 7.6929 7.8185 7.8185 7.9204 7.9204 10.9160 10.9160 10.9502 10.9502 11.0206 11.0206 12.0504 12.0543 k = 0.0446 0.0446-0.0000 ( 2534 PWs) bands (ev): -32.1756 -32.1756 -13.3813 -13.3813 -13.0016 -13.0016 -12.9992 -12.9992 -9.5131 -9.5131 -8.8741 -8.8741 -8.8644 -8.8644 5.2775 5.2775 5.4208 5.4208 5.4508 5.4508 6.5189 6.5189 6.5524 6.5524 6.6092 6.6092 7.7322 7.7322 7.8649 7.8649 7.9343 7.9343 10.8874 10.8874 10.9142 10.9142 10.9768 10.9768 12.0278 12.0283 k = 0.0357 0.0357-0.0000 ( 2538 PWs) bands (ev): -32.1757 -32.1757 -13.3808 -13.3808 -13.0006 -13.0006 -12.9990 -12.9990 -9.5208 -9.5208 -8.8762 -8.8762 -8.8701 -8.8701 5.2872 5.2872 5.4328 5.4328 5.4529 5.4529 6.5492 6.5492 6.5719 6.5719 6.6093 6.6093 7.7638 7.7638 7.9039 7.9039 7.9472 7.9472 10.8634 10.8634 10.8826 10.8826 10.9414 10.9414 12.0126 12.0134 k = 0.0268 0.0268-0.0000 ( 2538 PWs) bands (ev): -32.1758 -32.1758 -13.3803 -13.3803 -12.9997 -12.9997 -12.9989 -12.9989 -9.5267 -9.5267 -8.8779 -8.8779 -8.8745 -8.8745 5.2941 5.2941 5.4429 5.4429 5.4546 5.4546 6.5729 6.5729 6.5870 6.5870 6.6102 6.6102 7.7876 7.7876 7.9349 7.9349 7.9587 7.9587 10.8444 10.8444 10.8562 10.8562 10.9147 10.9147 11.9981 11.9989 k = 0.0179 0.0179-0.0000 ( 2538 PWs) bands (ev): -32.1758 -32.1758 -13.3800 -13.3800 -12.9991 -12.9991 -12.9987 -12.9987 -9.5310 -9.5310 -8.8791 -8.8791 -8.8776 -8.8776 5.2986 5.2986 5.4504 5.4504 5.4558 5.4558 6.5895 6.5895 6.5968 6.5968 6.6126 6.6126 7.8041 7.8041 7.9574 7.9574 7.9677 7.9677 10.8306 10.8306 10.8362 10.8362 10.8962 10.8962 11.9886 11.9887 k = 0.0089 0.0089-0.0000 ( 2538 PWs) bands (ev): -32.1758 -32.1758 -13.3798 -13.3798 -12.9988 -12.9988 -12.9987 -12.9987 -9.5336 -9.5336 -8.8799 -8.8799 -8.8795 -8.8795 5.3012 5.3012 5.4551 5.4551 5.4565 5.4565 6.5990 6.5990 6.6010 6.6010 6.6163 6.6163 7.8138 7.8138 7.9710 7.9710 7.9736 7.9736 10.8223 10.8223 10.8237 10.8237 10.8855 10.8855 11.9943 11.9943 k = 0.0000 0.0000 0.0000 ( 2553 PWs) bands (ev): -32.1758 -32.1758 -13.3798 -13.3798 -12.9987 -12.9987 -12.9987 -12.9987 -9.5345 -9.5345 -8.8801 -8.8801 -8.8801 -8.8801 5.3020 5.3020 5.4567 5.4567 5.4567 5.4567 6.6020 6.6020 6.6020 6.6020 6.6182 6.6182 7.8169 7.8169 7.9756 7.9756 7.9756 7.9756 10.8194 10.8194 10.8194 10.8194 10.8819 10.8819 11.9906 11.9906 k = 0.0000 0.0000 0.0000 ( 2553 PWs) bands (ev): -32.1758 -32.1758 -13.3798 -13.3798 -12.9987 -12.9987 -12.9987 -12.9987 -9.5345 -9.5345 -8.8801 -8.8801 -8.8801 -8.8801 5.3020 5.3020 5.4567 5.4567 5.4567 5.4567 6.6020 6.6020 6.6020 6.6020 6.6182 6.6182 7.8169 7.8169 7.9756 7.9756 7.9756 7.9756 10.8194 10.8194 10.8194 10.8194 10.8819 10.8819 11.9906 11.9906 k = 0.0072 0.0072 0.0072 ( 2538 PWs) bands (ev): -32.1758 -32.1758 -13.3798 -13.3798 -12.9987 -12.9987 -12.9987 -12.9987 -9.5336 -9.5336 -8.8797 -8.8797 -8.8797 -8.8797 5.3012 5.3012 5.4551 5.4551 5.4565 5.4565 6.5989 6.5989 6.6011 6.6011 6.6164 6.6164 7.8138 7.8138 7.9722 7.9722 7.9725 7.9725 10.8227 10.8227 10.8232 10.8232 10.8854 10.8854 11.9943 11.9943 k = 0.0145 0.0145 0.0145 ( 2538 PWs) bands (ev): -32.1758 -32.1758 -13.3800 -13.3800 -12.9990 -12.9990 -12.9988 -12.9988 -9.5311 -9.5311 -8.8785 -8.8785 -8.8783 -8.8783 5.2987 5.2987 5.4503 5.4503 5.4560 5.4560 6.5896 6.5896 6.5959 6.5959 6.6136 6.6136 7.8046 7.8046 7.9621 7.9621 7.9630 7.9630 10.8325 10.8325 10.8343 10.8343 10.8958 10.8958 12.0053 12.0053 k = 0.0217 0.0217 0.0217 ( 2538 PWs) bands (ev): -32.1758 -32.1758 -13.3803 -13.3803 -12.9995 -12.9995 -12.9990 -12.9990 -9.5268 -9.5268 -8.8764 -8.8764 -8.8761 -8.8761 5.2941 5.2941 5.4427 5.4427 5.4550 5.4550 6.5743 6.5743 6.5828 6.5828 6.6137 6.6137 7.7892 7.7892 7.9454 7.9454 7.9474 7.9474 10.8485 10.8485 10.8526 10.8526 10.9131 10.9131 11.9975 11.9975 k = 0.0290 0.0290 0.0290 ( 2538 PWs) bands (ev): -32.1757 -32.1757 -13.3808 -13.3808 -13.0002 -13.0002 -12.9993 -12.9993 -9.5209 -9.5209 -8.8735 -8.8735 -8.8730 -8.8730 5.2872 5.2872 5.4326 5.4326 5.4536 5.4536 6.5531 6.5531 6.5624 6.5624 6.6161 6.6161 7.7680 7.7680 7.9224 7.9224 7.9258 7.9258 10.8706 10.8706 10.8778 10.8778 10.9369 10.9369 12.0107 12.0108 k = 0.0362 0.0362 0.0362 ( 2532 PWs) bands (ev): -32.1756 -32.1756 -13.3813 -13.3813 -13.0011 -13.0011 -12.9997 -12.9997 -9.5133 -9.5133 -8.8698 -8.8698 -8.8690 -8.8690 5.2773 5.2773 5.4206 5.4206 5.4517 5.4517 6.5266 6.5266 6.5360 6.5360 6.6200 6.6200 7.7411 7.7411 7.8934 7.8934 7.8984 7.8984 10.8984 10.8984 10.9094 10.9094 10.9670 10.9670 12.0279 12.0280 k = 0.0435 0.0435 0.0435 ( 2535 PWs) bands (ev): -32.1756 -32.1756 -13.3820 -13.3820 -13.0022 -13.0022 -13.0002 -13.0002 -9.5040 -9.5040 -8.8653 -8.8653 -8.8641 -8.8641 5.2637 5.2637 5.4077 5.4077 5.4491 5.4491 6.4951 6.4951 6.5043 6.5043 6.6250 6.6250 7.7089 7.7089 7.8587 7.8587 7.8655 7.8655 10.9316 10.9316 10.9469 10.9469 11.0030 11.0030 12.0489 12.0490 k = 0.0507 0.0507 0.0507 ( 2544 PWs) bands (ev): -32.1755 -32.1755 -13.3828 -13.3828 -13.0034 -13.0034 -13.0008 -13.0008 -9.4932 -9.4932 -8.8600 -8.8600 -8.8584 -8.8584 5.2457 5.2457 5.3944 5.3944 5.4457 5.4457 6.4591 6.4591 6.4679 6.4679 6.6309 6.6309 7.6718 7.6718 7.8188 7.8188 7.8276 7.8276 10.9698 10.9698 10.9896 10.9896 11.0444 11.0444 12.0739 12.0740 k = 0.0580 0.0580 0.0580 ( 2544 PWs) bands (ev): -32.1754 -32.1754 -13.3837 -13.3837 -13.0048 -13.0048 -13.0014 -13.0014 -9.4808 -9.4808 -8.8539 -8.8539 -8.8518 -8.8518 5.2227 5.2227 5.3814 5.3814 5.4413 5.4413 6.4191 6.4191 6.4273 6.4273 6.6379 6.6379 7.6299 7.6299 7.7741 7.7741 7.7849 7.7849 11.0128 11.0128 11.0370 11.0370 11.0905 11.0905 12.1031 12.1033 k = 0.0652 0.0652 0.0652 ( 2544 PWs) bands (ev): -32.1753 -32.1753 -13.3846 -13.3846 -13.0064 -13.0064 -13.0021 -13.0021 -9.4668 -9.4668 -8.8471 -8.8471 -8.8444 -8.8444 5.1946 5.1946 5.3688 5.3688 5.4356 5.4356 6.3758 6.3758 6.3831 6.3831 6.6458 6.6458 7.5839 7.5839 7.7250 7.7250 7.7379 7.7379 11.0604 11.0604 11.0883 11.0883 11.1407 11.1407 12.1364 12.1364 k = 0.0725 0.0725 0.0725 ( 2544 PWs) bands (ev): -32.1752 -32.1752 -13.3857 -13.3857 -13.0080 -13.0080 -13.0029 -13.0029 -9.4514 -9.4514 -8.8395 -8.8395 -8.8362 -8.8362 5.1616 5.1616 5.3564 5.3564 5.4285 5.4285 6.3299 6.3299 6.3359 6.3359 6.6546 6.6546 7.5340 7.5340 7.6720 7.6720 7.6869 7.6869 11.1122 11.1122 11.1429 11.1429 11.1944 11.1944 12.1740 12.1741 k = 0.0797 0.0797 0.0797 ( 2544 PWs) bands (ev): -32.1750 -32.1750 -13.3869 -13.3869 -13.0098 -13.0098 -13.0038 -13.0038 -9.4345 -9.4345 -8.8311 -8.8311 -8.8271 -8.8271 5.1241 5.1241 5.3437 5.3437 5.4195 5.4195 6.2819 6.2819 6.2863 6.2863 6.6642 6.6642 7.4807 7.4807 7.6156 7.6156 7.6326 7.6326 11.1682 11.1682 11.2001 11.2001 11.2509 11.2509 12.2159 12.2159 k = 0.0870 0.0870 0.0870 ( 2556 PWs) bands (ev): -32.1749 -32.1749 -13.3882 -13.3882 -13.0117 -13.0117 -13.0047 -13.0047 -9.4162 -9.4162 -8.8220 -8.8220 -8.8173 -8.8173 5.0827 5.0827 5.3303 5.3303 5.4084 5.4084 6.2325 6.2325 6.2348 6.2348 6.6748 6.6748 7.4243 7.4243 7.5563 7.5563 7.5753 7.5753 11.2280 11.2280 11.2592 11.2592 11.3096 11.3096 12.2620 12.2621 k = 0.0942 0.0942 0.0942 ( 2556 PWs) bands (ev): -32.1748 -32.1748 -13.3895 -13.3895 -13.0137 -13.0137 -13.0057 -13.0057 -9.3965 -9.3965 -8.8122 -8.8122 -8.8067 -8.8067 5.0378 5.0378 5.3156 5.3156 5.3946 5.3946 6.1821 6.1821 6.1825 6.1825 6.6862 6.6862 7.3652 7.3652 7.4945 7.4945 7.5156 7.5156 11.2914 11.2914 11.3199 11.3199 11.3701 11.3701 12.3124 12.3125 k = 0.1014 0.1014 0.1014 ( 2563 PWs) bands (ev): -32.1746 -32.1746 -13.3908 -13.3908 -13.0157 -13.0157 -13.0067 -13.0067 -9.3756 -9.3756 -8.8017 -8.8017 -8.7954 -8.7954 4.9899 4.9899 5.2989 5.2989 5.3778 5.3778 6.1288 6.1288 6.1324 6.1324 6.6984 6.6984 7.3036 7.3036 7.4308 7.4308 7.4541 7.4541 11.3583 11.3583 11.3814 11.3814 11.4320 11.4320 12.3669 12.3670 k = 0.1087 0.1087 0.1087 ( 2569 PWs) bands (ev): -32.1744 -32.1744 -13.3923 -13.3923 -13.0178 -13.0178 -13.0078 -13.0078 -9.3534 -9.3534 -8.7906 -8.7906 -8.7834 -8.7834 4.9395 4.9395 5.2798 5.2798 5.3574 5.3574 6.0752 6.0752 6.0829 6.0829 6.7115 6.7115 7.2400 7.2400 7.3657 7.3657 7.3912 7.3912 11.4280 11.4280 11.4435 11.4435 11.4952 11.4952 12.4256 12.4260 k = 0.1159 0.1159 0.1159 ( 2563 PWs) bands (ev): -32.1742 -32.1742 -13.3937 -13.3937 -13.0199 -13.0199 -13.0090 -13.0090 -9.3300 -9.3300 -8.7788 -8.7788 -8.7706 -8.7706 4.8868 4.8868 5.2578 5.2578 5.3331 5.3331 6.0220 6.0220 6.0345 6.0345 6.7253 6.7253 7.1743 7.1743 7.3001 7.3001 7.3277 7.3277 11.4999 11.4999 11.5057 11.5057 11.5601 11.5601 12.4882 12.4882 k = 0.1232 0.1232 0.1232 ( 2563 PWs) bands (ev): -32.1741 -32.1741 -13.3952 -13.3952 -13.0220 -13.0220 -13.0101 -13.0101 -9.3055 -9.3055 -8.7664 -8.7664 -8.7572 -8.7572 4.8324 4.8324 5.2323 5.2323 5.3044 5.3044 5.9694 5.9694 5.9874 5.9874 6.7399 6.7399 7.1068 7.1068 7.2346 7.2346 7.2641 7.2641 11.5678 11.5678 11.5725 11.5725 11.6276 11.6276 12.5558 12.5566 k = 0.1304 0.1304 0.1304 ( 2569 PWs) bands (ev): -32.1739 -32.1739 -13.3967 -13.3967 -13.0241 -13.0241 -13.0114 -13.0114 -9.2800 -9.2800 -8.7534 -8.7534 -8.7431 -8.7431 4.7764 4.7764 5.2032 5.2032 5.2713 5.2713 5.9177 5.9177 5.9420 5.9420 6.7552 6.7552 7.0373 7.0373 7.1702 7.1702 7.2011 7.2011 11.6297 11.6297 11.6436 11.6436 11.6998 11.6998 12.6243 12.6263 k = 0.1377 0.1377 0.1377 ( 2563 PWs) bands (ev): -32.1737 -32.1737 -13.3982 -13.3982 -13.0262 -13.0262 -13.0126 -13.0126 -9.2534 -9.2534 -8.7398 -8.7398 -8.7284 -8.7284 4.7193 4.7193 5.1701 5.1701 5.2335 5.2335 5.8669 5.8669 5.8979 5.8979 6.7712 6.7712 6.9659 6.9659 7.1077 7.1077 7.1396 7.1396 11.6911 11.6911 11.7113 11.7113 11.7783 11.7783 12.6969 12.6995 k = 0.1449 0.1449 0.1449 ( 2566 PWs) bands (ev): -32.1734 -32.1734 -13.3997 -13.3997 -13.0283 -13.0283 -13.0139 -13.0139 -9.2260 -9.2260 -8.7257 -8.7257 -8.7131 -8.7131 4.6613 4.6613 5.1330 5.1330 5.1913 5.1913 5.8168 5.8168 5.8549 5.8549 6.7877 6.7877 6.8927 6.8927 7.0481 7.0481 7.0802 7.0802 11.7521 11.7521 11.7758 11.7758 11.8628 11.8628 12.7724 12.7740 k = 0.1522 0.1522 0.1522 ( 2569 PWs) bands (ev): -32.1732 -32.1732 -13.4013 -13.4013 -13.0304 -13.0304 -13.0152 -13.0152 -9.1977 -9.1977 -8.7110 -8.7110 -8.6973 -8.6973 4.6028 4.6028 5.0920 5.0920 5.1450 5.1450 5.7672 5.7672 5.8123 5.8123 6.8024 6.8024 6.8200 6.8200 6.9922 6.9922 7.0237 7.0237 11.8126 11.8126 11.8380 11.8380 11.9520 11.9520 12.8499 12.8528 k = 0.1594 0.1594 0.1594 ( 2569 PWs) bands (ev): -32.1730 -32.1730 -13.4028 -13.4028 -13.0324 -13.0324 -13.0165 -13.0165 -9.1686 -9.1686 -8.6959 -8.6959 -8.6809 -8.6809 4.5439 4.5439 5.0473 5.0473 5.0950 5.0950 5.7176 5.7176 5.7693 5.7693 6.7390 6.7390 6.8242 6.8242 6.9407 6.9407 6.9710 6.9710 11.8726 11.8726 11.8988 11.8988 12.0452 12.0452 12.9297 12.9332 k = 0.1667 0.1667 0.1667 ( 2557 PWs) bands (ev): -32.1728 -32.1728 -13.4043 -13.4043 -13.0343 -13.0343 -13.0178 -13.0178 -9.1387 -9.1387 -8.6803 -8.6803 -8.6641 -8.6641 4.4850 4.4850 4.9993 4.9993 5.0419 5.0419 5.6673 5.6673 5.7252 5.7252 6.6604 6.6604 6.8426 6.8426 6.8942 6.8942 6.9227 6.9227 11.9323 11.9323 11.9586 11.9586 12.1417 12.1417 13.0099 13.0129 k = 0.1739 0.1739 0.1739 ( 2563 PWs) bands (ev): -32.1725 -32.1725 -13.4058 -13.4058 -13.0362 -13.0362 -13.0191 -13.0191 -9.1082 -9.1082 -8.6643 -8.6643 -8.6467 -8.6467 4.4262 4.4262 4.9484 4.9484 4.9862 4.9862 5.6159 5.6159 5.6792 5.6792 6.5802 6.5802 6.8529 6.8529 6.8618 6.8618 6.8795 6.8795 11.9915 11.9915 12.0177 12.0177 12.2410 12.2410 13.1034 13.1036 k = 0.1812 0.1812 0.1812 ( 2575 PWs) bands (ev): -32.1723 -32.1723 -13.4072 -13.4072 -13.0381 -13.0381 -13.0205 -13.0205 -9.0771 -9.0771 -8.6479 -8.6479 -8.6290 -8.6290 4.3679 4.3679 4.8950 4.8950 4.9284 4.9284 5.5627 5.5627 5.6304 5.6304 6.4988 6.4988 6.8175 6.8175 6.8419 6.8419 6.8815 6.8815 12.0503 12.0503 12.0762 12.0762 12.3428 12.3428 13.1278 13.1278 k = 0.1884 0.1884 0.1884 ( 2572 PWs) bands (ev): -32.1721 -32.1721 -13.4087 -13.4087 -13.0398 -13.0398 -13.0219 -13.0219 -9.0455 -9.0455 -8.6311 -8.6311 -8.6108 -8.6108 4.3101 4.3101 4.8397 4.8397 4.8692 4.8692 5.5073 5.5073 5.5785 5.5785 6.4165 6.4165 6.7878 6.7878 6.8103 6.8103 6.9017 6.9017 12.1088 12.1088 12.1343 12.1343 12.4468 12.4468 13.1471 13.1471 k = 0.1957 0.1957 0.1957 ( 2566 PWs) bands (ev): -32.1718 -32.1718 -13.4100 -13.4100 -13.0414 -13.0414 -13.0232 -13.0232 -9.0134 -9.0134 -8.6139 -8.6139 -8.5923 -8.5923 4.2532 4.2532 4.7829 4.7829 4.8089 4.8089 5.4495 5.4495 5.5231 5.5231 6.3334 6.3334 6.7641 6.7641 6.7848 6.7848 6.9224 6.9224 12.1670 12.1670 12.1920 12.1920 12.5524 12.5524 13.1625 13.1625 k = 0.2029 0.2029 0.2029 ( 2572 PWs) bands (ev): -32.1716 -32.1716 -13.4114 -13.4114 -13.0430 -13.0430 -13.0246 -13.0246 -8.9810 -8.9810 -8.5965 -8.5965 -8.5734 -8.5734 4.1973 4.1973 4.7251 4.7251 4.7479 4.7479 5.3891 5.3891 5.4640 5.4640 6.2499 6.2499 6.7462 6.7462 6.7655 6.7655 6.9435 6.9435 12.2249 12.2249 12.2494 12.2494 12.6590 12.6590 13.1749 13.1749 k = 0.2101 0.2101 0.2101 ( 2566 PWs) bands (ev): -32.1713 -32.1713 -13.4126 -13.4126 -13.0445 -13.0445 -13.0259 -13.0259 -8.9482 -8.9482 -8.5788 -8.5788 -8.5543 -8.5543 4.1425 4.1425 4.6666 4.6666 4.6867 4.6867 5.3261 5.3261 5.4015 5.4015 6.1660 6.1660 6.7339 6.7339 6.7520 6.7520 6.9651 6.9651 12.2824 12.2824 12.3064 12.3064 12.7657 12.7657 13.1858 13.1859 k = 0.2174 0.2174 0.2174 ( 2566 PWs) bands (ev): -32.1711 -32.1711 -13.4139 -13.4139 -13.0458 -13.0458 -13.0272 -13.0272 -8.9151 -8.9151 -8.5608 -8.5608 -8.5349 -8.5349 4.0890 4.0890 4.6078 4.6078 4.6254 4.6254 5.2607 5.2607 5.3357 5.3357 6.0820 6.0820 6.7269 6.7269 6.7443 6.7443 6.9870 6.9870 12.3395 12.3395 12.3629 12.3629 12.8702 12.8702 13.1976 13.1976 k = 0.2246 0.2246 0.2246 ( 2572 PWs) bands (ev): -32.1708 -32.1708 -13.4151 -13.4151 -13.0471 -13.0471 -13.0286 -13.0286 -8.8819 -8.8819 -8.5426 -8.5426 -8.5153 -8.5153 4.0370 4.0370 4.5489 4.5489 4.5644 4.5644 5.1931 5.1931 5.2671 5.2671 5.9980 5.9980 6.7249 6.7249 6.7417 6.7417 7.0092 7.0092 12.3962 12.3962 12.4190 12.4190 12.9679 12.9679 13.2151 13.2151 k = 0.2319 0.2319 0.2319 ( 2566 PWs) bands (ev): -32.1705 -32.1705 -13.4162 -13.4162 -13.0483 -13.0483 -13.0298 -13.0298 -8.8485 -8.8485 -8.5243 -8.5243 -8.4954 -8.4954 3.9866 3.9866 4.4903 4.4903 4.5039 4.5039 5.1235 5.1235 5.1960 5.1960 5.9141 5.9141 6.7275 6.7275 6.7440 6.7440 7.0316 7.0316 12.4523 12.4523 12.4746 12.4746 13.0476 13.0476 13.2499 13.2499 k = 0.2391 0.2391 0.2391 ( 2566 PWs) bands (ev): -32.1703 -32.1703 -13.4173 -13.4173 -13.0494 -13.0494 -13.0311 -13.0311 -8.8151 -8.8151 -8.5057 -8.5057 -8.4755 -8.4755 3.9378 3.9378 4.4321 4.4321 4.4441 4.4441 5.0524 5.0524 5.1228 5.1228 5.8305 5.8305 6.7342 6.7342 6.7507 6.7507 7.0543 7.0543 12.5077 12.5078 12.5295 12.5295 13.0954 13.0954 13.3158 13.3158 k = 0.2464 0.2464 0.2464 ( 2560 PWs) bands (ev): -32.1700 -32.1700 -13.4183 -13.4183 -13.0503 -13.0503 -13.0323 -13.0323 -8.7817 -8.7817 -8.4871 -8.4871 -8.4554 -8.4554 3.8908 3.8908 4.3745 4.3745 4.3851 4.3851 4.9801 4.9801 5.0481 5.0481 5.7473 5.7473 6.7449 6.7449 6.7613 6.7613 7.0771 7.0771 12.5624 12.5624 12.5837 12.5837 13.1159 13.1159 13.4082 13.4082 k = 0.2536 0.2536 0.2536 ( 2560 PWs) bands (ev): -32.1698 -32.1698 -13.4193 -13.4193 -13.0512 -13.0512 -13.0336 -13.0336 -8.7483 -8.7483 -8.4684 -8.4684 -8.4353 -8.4353 3.8457 3.8457 4.3178 4.3178 4.3270 4.3270 4.9068 4.9068 4.9723 4.9723 5.6646 5.6646 6.7589 6.7589 6.7754 6.7754 7.1001 7.1001 12.6161 12.6161 12.6368 12.6368 13.1230 13.1230 13.5130 13.5130 k = 0.2609 0.2609 0.2609 ( 2560 PWs) bands (ev): -32.1695 -32.1695 -13.4202 -13.4202 -13.0520 -13.0520 -13.0348 -13.0348 -8.7151 -8.7151 -8.4496 -8.4496 -8.4152 -8.4152 3.8024 3.8024 4.2620 4.2620 4.2701 4.2701 4.8330 4.8330 4.8957 4.8957 5.5827 5.5827 6.7761 6.7761 6.7927 6.7927 7.1232 7.1232 12.6686 12.6686 12.6889 12.6889 13.1239 13.1239 13.6229 13.6229 k = 0.2681 0.2681 0.2681 ( 2554 PWs) bands (ev): -32.1693 -32.1693 -13.4210 -13.4210 -13.0526 -13.0526 -13.0359 -13.0359 -8.6821 -8.6821 -8.4308 -8.4308 -8.3950 -8.3950 3.7612 3.7612 4.2073 4.2073 4.2143 4.2143 4.7590 4.7590 4.8187 4.8187 5.5015 5.5015 6.7961 6.7961 6.8128 6.8128 7.1463 7.1463 12.7199 12.7199 12.7396 12.7396 13.1219 13.1219 13.7347 13.7347 k = 0.2754 0.2754 0.2754 ( 2554 PWs) bands (ev): -32.1690 -32.1690 -13.4219 -13.4219 -13.0532 -13.0532 -13.0371 -13.0371 -8.6494 -8.6494 -8.4121 -8.4121 -8.3750 -8.3750 3.7220 3.7220 4.1537 4.1537 4.1598 4.1598 4.6849 4.6849 4.7417 4.7417 5.4213 5.4213 6.8185 6.8185 6.8353 6.8353 7.1694 7.1694 12.7696 12.7696 12.7888 12.7888 13.1180 13.1180 13.8465 13.8465 k = 0.2826 0.2826 0.2826 ( 2548 PWs) bands (ev): -32.1688 -32.1688 -13.4226 -13.4226 -13.0537 -13.0537 -13.0382 -13.0382 -8.6170 -8.6170 -8.3933 -8.3933 -8.3550 -8.3550 3.6849 3.6849 4.1014 4.1014 4.1068 4.1068 4.6112 4.6112 4.6649 4.6649 5.3421 5.3421 6.8432 6.8432 6.8601 6.8601 7.1924 7.1924 12.8175 12.8175 12.8362 12.8362 13.1129 13.1129 13.9547 13.9549 k = 0.2899 0.2899 0.2899 ( 2539 PWs) bands (ev): -32.1685 -32.1685 -13.4233 -13.4233 -13.0542 -13.0542 -13.0392 -13.0392 -8.5850 -8.5850 -8.3746 -8.3746 -8.3351 -8.3351 3.6498 3.6498 4.0505 4.0505 4.0551 4.0551 4.5381 4.5381 4.5887 4.5887 5.2640 5.2640 6.8699 6.8699 6.8868 6.8868 7.2153 7.2153 12.8633 12.8633 12.8814 12.8814 13.1072 13.1072 13.9918 13.9948 k = 0.2971 0.2971 0.2971 ( 2545 PWs) bands (ev): -32.1683 -32.1683 -13.4240 -13.4240 -13.0546 -13.0546 -13.0403 -13.0403 -8.5535 -8.5535 -8.3560 -8.3560 -8.3154 -8.3154 3.6168 3.6168 4.0009 4.0009 4.0049 4.0049 4.4657 4.4657 4.5133 4.5133 5.1873 5.1873 6.8983 6.8983 6.9152 6.9152 7.2381 7.2381 12.9067 12.9067 12.9243 12.9243 13.1010 13.1010 13.9971 13.9997 k = 0.3043 0.3043 0.3043 ( 2545 PWs) bands (ev): -32.1680 -32.1680 -13.4247 -13.4247 -13.0549 -13.0549 -13.0413 -13.0413 -8.5225 -8.5225 -8.3374 -8.3374 -8.2960 -8.2960 3.5858 3.5858 3.9529 3.9529 3.9563 3.9563 4.3944 4.3944 4.4389 4.4389 5.1120 5.1120 6.9281 6.9281 6.9451 6.9451 7.2607 7.2607 12.9474 12.9474 12.9643 12.9643 13.0945 13.0945 13.9977 14.0053 k = 0.3116 0.3116 0.3116 ( 2533 PWs) bands (ev): -32.1678 -32.1678 -13.4252 -13.4252 -13.0551 -13.0551 -13.0422 -13.0422 -8.4922 -8.4922 -8.3190 -8.3190 -8.2768 -8.2768 3.5569 3.5569 3.9064 3.9064 3.9092 3.9092 4.3242 4.3242 4.3658 4.3658 5.0382 5.0382 6.9593 6.9593 6.9763 6.9763 7.2830 7.2830 12.9851 12.9851 13.0012 13.0012 13.0877 13.0877 13.9950 13.9991 k = 0.3188 0.3188 0.3188 ( 2539 PWs) bands (ev): -32.1676 -32.1676 -13.4258 -13.4258 -13.0553 -13.0553 -13.0432 -13.0432 -8.4625 -8.4625 -8.3008 -8.3008 -8.2578 -8.2578 3.5301 3.5301 3.8614 3.8614 3.8638 3.8638 4.2554 4.2554 4.2941 4.2941 4.9661 4.9661 6.9916 6.9916 7.0085 7.0085 7.3049 7.3049 13.0192 13.0192 13.0341 13.0341 13.0811 13.0811 13.9892 13.9911 k = 0.3261 0.3261 0.3261 ( 2539 PWs) bands (ev): -32.1673 -32.1673 -13.4264 -13.4264 -13.0555 -13.0555 -13.0441 -13.0441 -8.4337 -8.4337 -8.2827 -8.2827 -8.2393 -8.2393 3.5052 3.5052 3.8180 3.8180 3.8200 3.8200 4.1881 4.1881 4.2239 4.2239 4.8958 4.8958 7.0247 7.0247 7.0416 7.0416 7.3266 7.3266 13.0494 13.0494 13.0603 13.0603 13.0773 13.0773 13.9830 13.9874 k = 0.3333 0.3333 0.3333 ( 2542 PWs) bands (ev): -32.1671 -32.1671 -13.4269 -13.4269 -13.0556 -13.0556 -13.0449 -13.0449 -8.4057 -8.4057 -8.2647 -8.2647 -8.2211 -8.2211 3.4822 3.4822 3.7763 3.7763 3.7779 3.7779 4.1226 4.1226 4.1556 4.1556 4.8274 4.8274 7.0586 7.0586 7.0753 7.0753 7.3478 7.3478 13.0631 13.0631 13.0754 13.0754 13.0923 13.0923 13.9748 13.9794 k = 0.3406 0.3406 0.3406 ( 2536 PWs) bands (ev): -32.1669 -32.1669 -13.4273 -13.4273 -13.0556 -13.0556 -13.0457 -13.0457 -8.3787 -8.3787 -8.2470 -8.2470 -8.2033 -8.2033 3.4611 3.4611 3.7362 3.7362 3.7375 3.7375 4.0588 4.0588 4.0891 4.0891 4.7610 4.7610 7.0930 7.0930 7.1096 7.1096 7.3685 7.3685 13.0566 13.0566 13.0968 13.0968 13.1119 13.1119 13.9668 13.9723 k = 0.3478 0.3478 0.3478 ( 2536 PWs) bands (ev): -32.1667 -32.1667 -13.4278 -13.4278 -13.0557 -13.0557 -13.0465 -13.0465 -8.3527 -8.3527 -8.2294 -8.2294 -8.1859 -8.1859 3.4418 3.4418 3.6979 3.6979 3.6988 3.6988 3.9970 3.9970 4.0247 4.0247 4.6967 4.6967 7.1278 7.1278 7.1441 7.1441 7.3888 7.3888 13.0492 13.0492 13.1132 13.1132 13.1272 13.1272 13.9609 13.9635 k = 0.3551 0.3551 0.3551 ( 2536 PWs) bands (ev): -32.1665 -32.1665 -13.4282 -13.4282 -13.0557 -13.0557 -13.0473 -13.0473 -8.3278 -8.3278 -8.2119 -8.2119 -8.1691 -8.1691 3.4242 3.4242 3.6612 3.6612 3.6619 3.6619 3.9374 3.9374 3.9625 3.9625 4.6347 4.6347 7.1626 7.1626 7.1788 7.1788 7.4085 7.4085 13.0415 13.0415 13.1247 13.1247 13.1376 13.1376 13.9580 13.9632 k = 0.3623 0.3623 0.3623 ( 2542 PWs) bands (ev): -32.1663 -32.1663 -13.4286 -13.4286 -13.0557 -13.0557 -13.0480 -13.0480 -8.3042 -8.3042 -8.1947 -8.1947 -8.1528 -8.1528 3.4082 3.4082 3.6263 3.6263 3.6267 3.6267 3.8799 3.8799 3.9026 3.9026 4.5750 4.5750 7.1975 7.1975 7.2135 7.2135 7.4276 7.4276 13.0336 13.0336 13.1310 13.1310 13.1428 13.1428 13.9560 13.9583 k = 0.3696 0.3696 0.3696 ( 2530 PWs) bands (ev): -32.1661 -32.1661 -13.4289 -13.4289 -13.0556 -13.0556 -13.0486 -13.0486 -8.2818 -8.2818 -8.1776 -8.1776 -8.1370 -8.1370 3.3938 3.3938 3.5931 3.5931 3.5933 3.5933 3.8247 3.8247 3.8451 3.8451 4.5177 4.5177 7.2322 7.2322 7.2479 7.2479 7.4460 7.4460 13.0255 13.0255 13.1325 13.1325 13.1432 13.1432 13.9549 13.9592 k = 0.3768 0.3768 0.3768 ( 2533 PWs) bands (ev): -32.1659 -32.1659 -13.4292 -13.4292 -13.0556 -13.0556 -13.0493 -13.0493 -8.2608 -8.2608 -8.1608 -8.1608 -8.1219 -8.1219 3.3808 3.3808 3.5616 3.5616 3.5617 3.5617 3.7720 3.7720 3.7902 3.7902 4.4631 4.4631 7.2664 7.2664 7.2820 7.2820 7.4637 7.4637 13.0173 13.0173 13.1293 13.1293 13.1390 13.1390 13.9567 13.9575 k = 0.3841 0.3841 0.3841 ( 2539 PWs) bands (ev): -32.1658 -32.1658 -13.4296 -13.4296 -13.0555 -13.0555 -13.0499 -13.0499 -8.2411 -8.2411 -8.1442 -8.1442 -8.1074 -8.1074 3.3692 3.3692 3.5318 3.5318 3.5320 3.5320 3.7218 3.7218 3.7378 3.7378 4.4111 4.4111 7.3001 7.3001 7.3154 7.3154 7.4807 7.4807 13.0088 13.0088 13.1220 13.1220 13.1305 13.1305 13.9610 13.9635 k = 0.3913 0.3913 0.3913 ( 2545 PWs) bands (ev): -32.1656 -32.1656 -13.4299 -13.4299 -13.0555 -13.0555 -13.0505 -13.0505 -8.2229 -8.2229 -8.1280 -8.1280 -8.0936 -8.0936 3.3589 3.3589 3.5037 3.5037 3.5041 3.5041 3.6742 3.6742 3.6882 3.6882 4.3618 4.3618 7.3329 7.3329 7.3481 7.3481 7.4970 7.4970 13.0004 13.0004 13.1110 13.1110 13.1186 13.1186 13.9672 13.9683 k = 0.3986 0.3986 0.3986 ( 2533 PWs) bands (ev): -32.1655 -32.1655 -13.4301 -13.4301 -13.0553 -13.0553 -13.0510 -13.0510 -8.2060 -8.2060 -8.1121 -8.1121 -8.0805 -8.0805 3.3497 3.3497 3.4775 3.4775 3.4780 3.4780 3.6292 3.6292 3.6414 3.6414 4.3154 4.3154 7.3648 7.3648 7.3798 7.3798 7.5124 7.5124 12.9920 12.9920 13.0972 13.0972 13.1037 13.1037 13.9734 13.9754 k = 0.4058 0.4058 0.4058 ( 2527 PWs) bands (ev): -32.1653 -32.1653 -13.4303 -13.4303 -13.0552 -13.0552 -13.0515 -13.0515 -8.1906 -8.1906 -8.0968 -8.0968 -8.0682 -8.0682 3.3416 3.3416 3.4530 3.4530 3.4537 3.4537 3.5871 3.5871 3.5975 3.5975 4.2720 4.2720 7.3956 7.3956 7.4103 7.4103 7.5269 7.5269 12.9835 12.9835 13.0811 13.0811 13.0867 13.0867 13.9816 13.9824 k = 0.4130 0.4130 0.4130 ( 2527 PWs) bands (ev): -32.1652 -32.1652 -13.4306 -13.4306 -13.0551 -13.0551 -13.0519 -13.0519 -8.1765 -8.1765 -8.0820 -8.0820 -8.0566 -8.0566 3.3345 3.3345 3.4303 3.4303 3.4311 3.4311 3.5477 3.5477 3.5565 3.5565 4.2315 4.2315 7.4250 7.4250 7.4395 7.4395 7.5405 7.5405 12.9750 12.9750 13.0634 13.0634 13.0682 13.0682 13.9905 13.9906 k = 0.4203 0.4203 0.4203 ( 2527 PWs) bands (ev): -32.1651 -32.1651 -13.4308 -13.4308 -13.0550 -13.0550 -13.0523 -13.0523 -8.1637 -8.1637 -8.0680 -8.0680 -8.0458 -8.0458 3.3282 3.3282 3.4095 3.4095 3.4104 3.4104 3.5113 3.5113 3.5185 3.5185 4.1941 4.1941 7.4528 7.4528 7.4673 7.4673 7.5533 7.5533 12.9666 12.9666 13.0447 13.0447 13.0488 13.0488 13.9996 14.0000 k = 0.4275 0.4275 0.4275 ( 2527 PWs) bands (ev): -32.1649 -32.1649 -13.4310 -13.4310 -13.0550 -13.0550 -13.0527 -13.0527 -8.1521 -8.1521 -8.0548 -8.0548 -8.0359 -8.0359 3.3228 3.3228 3.3904 3.3904 3.3915 3.3915 3.4778 3.4778 3.4837 3.4837 4.1599 4.1599 7.4790 7.4790 7.4933 7.4933 7.5650 7.5650 12.9584 12.9584 13.0258 13.0258 13.0292 13.0292 14.0088 14.0097 k = 0.4348 0.4348 0.4348 ( 2533 PWs) bands (ev): -32.1648 -32.1648 -13.4312 -13.4312 -13.0549 -13.0549 -13.0531 -13.0531 -8.1418 -8.1418 -8.0426 -8.0426 -8.0269 -8.0269 3.3180 3.3180 3.3731 3.3731 3.3743 3.3743 3.4474 3.4474 3.4520 3.4520 4.1288 4.1288 7.5032 7.5032 7.5174 7.5174 7.5758 7.5758 12.9505 12.9505 13.0070 13.0070 13.0098 13.0098 14.0178 14.0186 k = 0.4420 0.4420 0.4420 ( 2533 PWs) bands (ev): -32.1647 -32.1647 -13.4313 -13.4313 -13.0548 -13.0548 -13.0534 -13.0534 -8.1326 -8.1326 -8.0314 -8.0314 -8.0187 -8.0187 3.3139 3.3139 3.3577 3.3577 3.3590 3.3590 3.4200 3.4200 3.4235 3.4235 4.1009 4.1009 7.5252 7.5252 7.5395 7.5395 7.5857 7.5857 12.9430 12.9430 12.9889 12.9889 12.9912 12.9912 14.0258 14.0264 k = 0.4493 0.4493 0.4493 ( 2533 PWs) bands (ev): -32.1647 -32.1647 -13.4315 -13.4315 -13.0548 -13.0548 -13.0537 -13.0537 -8.1246 -8.1246 -8.0214 -8.0214 -8.0114 -8.0114 3.3104 3.3104 3.3440 3.3440 3.3455 3.3455 3.3958 3.3958 3.3983 3.3983 4.0763 4.0763 7.5451 7.5451 7.5595 7.5595 7.5945 7.5945 12.9360 12.9360 12.9720 12.9720 12.9738 12.9738 14.0336 14.0341 k = 0.4565 0.4565 0.4565 ( 2527 PWs) bands (ev): -32.1646 -32.1646 -13.4316 -13.4316 -13.0547 -13.0547 -13.0539 -13.0539 -8.1177 -8.1177 -8.0125 -8.0125 -8.0051 -8.0051 3.3075 3.3075 3.3321 3.3321 3.3338 3.3338 3.3747 3.3747 3.3764 3.3764 4.0549 4.0549 7.5624 7.5624 7.5771 7.5771 7.6023 7.6023 12.9296 12.9296 12.9566 12.9566 12.9581 12.9581 14.0407 14.0408 k = 0.4638 0.4638 0.4638 ( 2527 PWs) bands (ev): -32.1645 -32.1645 -13.4317 -13.4317 -13.0547 -13.0547 -13.0540 -13.0540 -8.1119 -8.1119 -8.0049 -8.0049 -7.9997 -7.9997 3.3050 3.3050 3.3220 3.3220 3.3239 3.3239 3.3568 3.3568 3.3579 3.3579 4.0368 4.0368 7.5771 7.5771 7.5922 7.5922 7.6092 7.6092 12.9239 12.9239 12.9430 12.9430 12.9441 12.9441 14.0465 14.0467 k = 0.4710 0.4710 0.4710 ( 2515 PWs) bands (ev): -32.1645 -32.1645 -13.4317 -13.4317 -13.0546 -13.0546 -13.0542 -13.0542 -8.1071 -8.1071 -7.9986 -7.9986 -7.9952 -7.9952 3.3029 3.3029 3.3137 3.3137 3.3158 3.3158 3.3421 3.3421 3.3428 3.3428 4.0220 4.0220 7.5890 7.5890 7.6047 7.6047 7.6152 7.6152 12.9193 12.9193 12.9316 12.9316 12.9325 12.9325 14.0516 14.0517 k = 0.4783 0.4783 0.4783 ( 2512 PWs) bands (ev): -32.1644 -32.1644 -13.4318 -13.4318 -13.0545 -13.0545 -13.0543 -13.0543 -8.1034 -8.1034 -7.9937 -7.9937 -7.9918 -7.9918 3.3012 3.3012 3.3071 3.3071 3.3097 3.3097 3.3307 3.3307 3.3311 3.3311 4.0105 4.0105 7.5980 7.5980 7.6146 7.6146 7.6202 7.6202 12.9155 12.9155 12.9224 12.9224 12.9231 12.9231 14.0555 14.0555 k = 0.4855 0.4855 0.4855 ( 2512 PWs) bands (ev): -32.1644 -32.1644 -13.4318 -13.4318 -13.0545 -13.0545 -13.0544 -13.0544 -8.1008 -8.1008 -7.9902 -7.9902 -7.9893 -7.9893 3.2999 3.2999 3.3023 3.3023 3.3054 3.3054 3.3226 3.3226 3.3227 3.3227 4.0023 4.0023 7.6043 7.6043 7.6217 7.6217 7.6240 7.6240 12.9128 12.9128 12.9157 12.9157 12.9163 12.9163 14.0583 14.0584 k = 0.4928 0.4928 0.4928 ( 2512 PWs) bands (ev): -32.1644 -32.1644 -13.4318 -13.4318 -13.0545 -13.0545 -13.0545 -13.0545 -8.0993 -8.0993 -7.9880 -7.9880 -7.9878 -7.9878 3.2989 3.2989 3.2994 3.2994 3.3030 3.3030 3.3178 3.3178 3.3178 3.3178 3.9974 3.9974 7.6078 7.6078 7.6260 7.6260 7.6265 7.6265 12.9110 12.9110 12.9117 12.9117 12.9122 12.9122 14.0600 14.0600 k = 0.5000 0.5000 0.5000 ( 2512 PWs) bands (ev): -32.1644 -32.1644 -13.4319 -13.4319 -13.0545 -13.0545 -13.0545 -13.0545 -8.0987 -8.0987 -7.9873 -7.9873 -7.9873 -7.9873 3.2984 3.2984 3.2984 3.2984 3.3023 3.3023 3.3162 3.3162 3.3162 3.3162 3.9957 3.9957 7.6090 7.6090 7.6274 7.6274 7.6274 7.6274 12.9103 12.9103 12.9103 12.9103 12.9110 12.9110 14.0606 14.0606 k = 0.5000 0.5000 0.5000 ( 2512 PWs) bands (ev): -32.1644 -32.1644 -13.4319 -13.4319 -13.0545 -13.0545 -13.0545 -13.0545 -8.0987 -8.0987 -7.9873 -7.9873 -7.9873 -7.9873 3.2984 3.2984 3.2984 3.2984 3.3023 3.3023 3.3162 3.3162 3.3162 3.3162 3.9957 3.9957 7.6090 7.6090 7.6274 7.6274 7.6274 7.6274 12.9103 12.9103 12.9103 12.9103 12.9110 12.9110 14.0606 14.0606 k = 0.4911 0.5000 0.4911 ( 2512 PWs) bands (ev): -32.1644 -32.1644 -13.4318 -13.4318 -13.0545 -13.0545 -13.0544 -13.0544 -8.0993 -8.0993 -7.9883 -7.9883 -7.9876 -7.9876 3.2987 3.2987 3.2995 3.2995 3.3031 3.3031 3.3170 3.3170 3.3186 3.3186 3.9974 3.9974 7.6078 7.6078 7.6259 7.6259 7.6266 7.6266 12.9110 12.9110 12.9117 12.9117 12.9122 12.9122 14.0596 14.0605 k = 0.4821 0.5000 0.4821 ( 2512 PWs) bands (ev): -32.1644 -32.1644 -13.4318 -13.4318 -13.0546 -13.0546 -13.0543 -13.0543 -8.1009 -8.1009 -7.9912 -7.9912 -7.9883 -7.9883 3.2991 3.2991 3.3023 3.3023 3.3063 3.3063 3.3194 3.3194 3.3261 3.3261 4.0024 4.0024 7.6041 7.6041 7.6214 7.6214 7.6243 7.6243 12.9128 12.9128 12.9158 12.9158 12.9164 12.9164 14.0574 14.0600 k = 0.4732 0.5000 0.4732 ( 2512 PWs) bands (ev): -32.1644 -32.1644 -13.4318 -13.4318 -13.0547 -13.0547 -13.0542 -13.0542 -8.1036 -8.1036 -7.9960 -7.9960 -7.9895 -7.9895 3.2993 3.2993 3.3062 3.3062 3.3127 3.3127 3.3235 3.3235 3.3385 3.3385 4.0109 4.0109 7.5975 7.5975 7.6140 7.6140 7.6209 7.6209 12.9156 12.9156 12.9226 12.9226 12.9233 12.9233 14.0512 14.0531 k = 0.4643 0.5000 0.4643 ( 2518 PWs) bands (ev): -32.1645 -32.1645 -13.4317 -13.4317 -13.0548 -13.0548 -13.0539 -13.0539 -8.1077 -8.1077 -8.0026 -8.0026 -7.9910 -7.9910 3.2993 3.2993 3.3112 3.3112 3.3215 3.3215 3.3298 3.3298 3.3560 3.3560 4.0229 4.0229 7.5877 7.5877 7.6039 7.6039 7.6165 7.6165 12.9195 12.9195 12.9319 12.9319 12.9327 12.9327 14.0437 14.0472 k = 0.4554 0.5000 0.4554 ( 2526 PWs) bands (ev): -32.1645 -32.1645 -13.4317 -13.4317 -13.0551 -13.0551 -13.0536 -13.0536 -8.1131 -8.1131 -8.0111 -8.0111 -7.9927 -7.9927 3.2994 3.2994 3.3176 3.3176 3.3307 3.3307 3.3396 3.3396 3.3783 3.3783 4.0386 4.0386 7.5745 7.5745 7.5913 7.5913 7.6114 7.6114 12.9244 12.9244 12.9435 12.9435 12.9448 12.9448 14.0339 14.0340 k = 0.4464 0.5000 0.4464 ( 2530 PWs) bands (ev): -32.1646 -32.1646 -13.4316 -13.4316 -13.0553 -13.0553 -13.0533 -13.0533 -8.1200 -8.1200 -8.0212 -8.0212 -7.9945 -7.9945 3.2995 3.2995 3.3255 3.3255 3.3392 3.3392 3.3540 3.3540 3.4056 3.4056 4.0582 4.0582 7.5579 7.5579 7.5764 7.5764 7.6055 7.6055 12.9304 12.9304 12.9570 12.9570 12.9594 12.9594 14.0222 14.0222 k = 0.4375 0.5000 0.4375 ( 2526 PWs) bands (ev): -32.1647 -32.1647 -13.4314 -13.4314 -13.0556 -13.0556 -13.0528 -13.0528 -8.1285 -8.1285 -8.0330 -8.0330 -7.9962 -7.9962 3.2998 3.2998 3.3347 3.3347 3.3476 3.3476 3.3717 3.3717 3.4376 3.4376 4.0819 4.0819 7.5381 7.5381 7.5592 7.5592 7.5988 7.5988 12.9374 12.9374 12.9722 12.9722 12.9765 12.9765 14.0085 14.0086 k = 0.4286 0.5000 0.4286 ( 2528 PWs) bands (ev): -32.1647 -32.1647 -13.4313 -13.4313 -13.0559 -13.0559 -13.0523 -13.0523 -8.1388 -8.1388 -8.0463 -8.0463 -7.9979 -7.9979 3.3003 3.3003 3.3453 3.3453 3.3564 3.3564 3.3923 3.3923 3.4744 3.4744 4.1100 4.1100 7.5152 7.5152 7.5400 7.5400 7.5911 7.5911 12.9453 12.9453 12.9886 12.9886 12.9957 12.9957 13.9928 13.9929 k = 0.4196 0.5000 0.4196 ( 2532 PWs) bands (ev): -32.1648 -32.1648 -13.4312 -13.4312 -13.0563 -13.0563 -13.0517 -13.0517 -8.1510 -8.1510 -8.0610 -8.0610 -7.9993 -7.9993 3.3012 3.3012 3.3574 3.3574 3.3655 3.3655 3.4155 3.4155 3.5157 3.5157 4.1425 4.1425 7.4896 7.4896 7.5187 7.5187 7.5824 7.5824 12.9541 12.9541 13.0057 13.0057 13.0172 13.0172 13.9752 13.9752 k = 0.4107 0.5000 0.4107 ( 2532 PWs) bands (ev): -32.1649 -32.1649 -13.4310 -13.4310 -13.0567 -13.0567 -13.0510 -13.0510 -8.1650 -8.1650 -8.0769 -8.0769 -8.0004 -8.0004 3.3025 3.3025 3.3705 3.3705 3.3748 3.3748 3.4411 3.4411 3.5616 3.5616 4.1797 4.1797 7.4614 7.4614 7.4954 7.4954 7.5726 7.5726 12.9638 12.9638 13.0232 13.0232 13.0408 13.0408 13.9557 13.9557 k = 0.4018 0.5000 0.4018 ( 2532 PWs) bands (ev): -32.1651 -32.1651 -13.4309 -13.4309 -13.0571 -13.0571 -13.0503 -13.0503 -8.1809 -8.1809 -8.0940 -8.0940 -8.0013 -8.0013 3.3043 3.3043 3.3823 3.3823 3.3868 3.3868 3.4692 3.4692 3.6119 3.6119 4.2217 4.2217 7.4309 7.4309 7.4703 7.4703 7.5617 7.5617 12.9742 12.9742 13.0407 13.0407 13.0662 13.0662 13.9344 13.9344 k = 0.3929 0.5000 0.3929 ( 2528 PWs) bands (ev): -32.1652 -32.1652 -13.4307 -13.4307 -13.0576 -13.0576 -13.0495 -13.0495 -8.1986 -8.1986 -8.1121 -8.1121 -8.0020 -8.0020 3.3067 3.3067 3.3912 3.3912 3.4027 3.4027 3.4996 3.4996 3.6664 3.6664 4.2685 4.2685 7.3983 7.3983 7.4434 7.4434 7.5497 7.5497 12.9853 12.9853 13.0577 13.0577 13.0934 13.0934 13.9115 13.9115 k = 0.3839 0.5000 0.3839 ( 2532 PWs) bands (ev): -32.1653 -32.1653 -13.4305 -13.4305 -13.0581 -13.0581 -13.0486 -13.0486 -8.2182 -8.2182 -8.1310 -8.1310 -8.0025 -8.0025 3.3099 3.3099 3.3993 3.3993 3.4204 3.4204 3.5322 3.5322 3.7251 3.7251 4.3201 4.3201 7.3638 7.3638 7.4148 7.4148 7.5365 7.5365 12.9969 12.9969 13.0738 13.0738 13.1221 13.1221 13.8869 13.8869 k = 0.3750 0.5000 0.3750 ( 2528 PWs) bands (ev): -32.1654 -32.1654 -13.4303 -13.4303 -13.0586 -13.0586 -13.0476 -13.0476 -8.2394 -8.2394 -8.1507 -8.1507 -8.0028 -8.0028 3.3140 3.3140 3.4068 3.4068 3.4396 3.4396 3.5671 3.5671 3.7876 3.7876 4.3766 4.3766 7.3278 7.3278 7.3847 7.3847 7.5221 7.5221 13.0090 13.0090 13.0888 13.0888 13.1523 13.1523 13.8608 13.8608 k = 0.3661 0.5000 0.3661 ( 2536 PWs) bands (ev): -32.1656 -32.1656 -13.4301 -13.4301 -13.0592 -13.0592 -13.0467 -13.0467 -8.2623 -8.2623 -8.1711 -8.1711 -8.0030 -8.0030 3.3191 3.3191 3.4136 3.4136 3.4602 3.4602 3.6042 3.6042 3.8540 3.8540 4.4377 4.4377 7.2903 7.2903 7.3531 7.3531 7.5064 7.5064 13.0214 13.0214 13.1024 13.1024 13.1837 13.1837 13.8333 13.8333 k = 0.3571 0.5000 0.3571 ( 2548 PWs) bands (ev): -32.1658 -32.1658 -13.4299 -13.4299 -13.0599 -13.0599 -13.0456 -13.0456 -8.2865 -8.2865 -8.1921 -8.1921 -8.0031 -8.0031 3.3252 3.3252 3.4199 3.4199 3.4823 3.4823 3.6434 3.6434 3.9240 3.9240 4.5034 4.5034 7.2517 7.2517 7.3201 7.3201 7.4893 7.4893 13.0339 13.0339 13.1143 13.1143 13.2162 13.2162 13.8046 13.8046 k = 0.3482 0.5000 0.3482 ( 2536 PWs) bands (ev): -32.1659 -32.1659 -13.4296 -13.4296 -13.0605 -13.0605 -13.0444 -13.0444 -8.3121 -8.3121 -8.2136 -8.2136 -8.0033 -8.0033 3.3326 3.3326 3.4254 3.4254 3.5057 3.5057 3.6847 3.6847 3.9973 3.9973 4.5735 4.5735 7.2123 7.2123 7.2858 7.2858 7.4709 7.4709 13.0467 13.0467 13.1246 13.1246 13.2497 13.2497 13.7750 13.7750 k = 0.3393 0.5000 0.3393 ( 2536 PWs) bands (ev): -32.1661 -32.1661 -13.4294 -13.4294 -13.0611 -13.0611 -13.0432 -13.0432 -8.3389 -8.3389 -8.2355 -8.2355 -8.0034 -8.0034 3.3414 3.3414 3.4304 3.4304 3.5306 3.5306 3.7281 3.7281 4.0739 4.0739 4.6478 4.6478 7.1721 7.1721 7.2502 7.2502 7.4511 7.4511 13.0593 13.0593 13.1331 13.1331 13.2839 13.2839 13.7444 13.7444 k = 0.3304 0.5000 0.3304 ( 2536 PWs) bands (ev): -32.1663 -32.1663 -13.4292 -13.4292 -13.0618 -13.0618 -13.0419 -13.0419 -8.3666 -8.3666 -8.2579 -8.2579 -8.0036 -8.0036 3.3516 3.3516 3.4347 3.4347 3.5569 3.5569 3.7735 3.7735 4.1533 4.1533 4.7260 4.7260 7.1317 7.1317 7.2135 7.2135 7.4298 7.4298 13.0716 13.0716 13.1397 13.1397 13.3188 13.3188 13.7131 13.7131 k = 0.3214 0.5000 0.3214 ( 2544 PWs) bands (ev): -32.1664 -32.1664 -13.4290 -13.4290 -13.0626 -13.0626 -13.0406 -13.0406 -8.3952 -8.3952 -8.2806 -8.2806 -8.0039 -8.0039 3.3633 3.3633 3.4385 3.4385 3.5846 3.5846 3.8208 3.8208 4.2355 4.2355 4.8079 4.8079 7.0911 7.0911 7.1757 7.1757 7.4070 7.4070 13.0833 13.0833 13.1446 13.1446 13.3542 13.3542 13.6813 13.6813 k = 0.3125 0.5000 0.3125 ( 2544 PWs) bands (ev): -32.1666 -32.1666 -13.4288 -13.4288 -13.0633 -13.0633 -13.0392 -13.0392 -8.4245 -8.4245 -8.3036 -8.3036 -8.0043 -8.0043 3.3768 3.3768 3.4418 3.4418 3.6137 3.6137 3.8701 3.8701 4.3200 4.3200 4.8933 4.8933 7.0507 7.0507 7.1368 7.1368 7.3827 7.3827 13.0941 13.0941 13.1479 13.1479 13.3900 13.3900 13.6493 13.6493 k = 0.3036 0.5000 0.3036 ( 2544 PWs) bands (ev): -32.1668 -32.1668 -13.4286 -13.4286 -13.0641 -13.0641 -13.0378 -13.0378 -8.4543 -8.4543 -8.3268 -8.3268 -8.0049 -8.0049 3.3920 3.3920 3.4447 3.4447 3.6441 3.6441 3.9211 3.9211 4.4066 4.4066 4.9819 4.9819 7.0109 7.0109 7.0969 7.0969 7.3568 7.3568 13.1038 13.1038 13.1498 13.1498 13.4260 13.4260 13.6171 13.6171 k = 0.2946 0.5000 0.2946 ( 2552 PWs) bands (ev): -32.1670 -32.1670 -13.4285 -13.4285 -13.0648 -13.0648 -13.0363 -13.0363 -8.4846 -8.4846 -8.3501 -8.3501 -8.0056 -8.0056 3.4091 3.4091 3.4471 3.4471 3.6760 3.6760 3.9738 3.9738 4.4949 4.4949 5.0734 5.0734 6.9718 6.9718 7.0560 7.0560 7.3292 7.3292 13.1117 13.1117 13.1504 13.1504 13.4622 13.4622 13.5851 13.5851 k = 0.2857 0.5000 0.2857 ( 2556 PWs) bands (ev): -32.1672 -32.1672 -13.4283 -13.4283 -13.0656 -13.0656 -13.0348 -13.0348 -8.5151 -8.5151 -8.3736 -8.3736 -8.0066 -8.0066 3.4282 3.4282 3.4493 3.4493 3.7092 3.7092 4.0283 4.0283 4.5846 4.5846 5.1675 5.1675 6.9340 6.9340 7.0141 7.0141 7.3000 7.3000 13.1173 13.1173 13.1500 13.1500 13.4981 13.4981 13.5534 13.5534 k = 0.2768 0.5000 0.2768 ( 2556 PWs) bands (ev): -32.1674 -32.1674 -13.4282 -13.4282 -13.0664 -13.0664 -13.0332 -13.0332 -8.5457 -8.5457 -8.3971 -8.3971 -8.0077 -8.0077 3.4481 3.4481 3.4522 3.4522 3.7438 3.7438 4.0842 4.0842 4.6751 4.6751 5.2640 5.2640 6.8977 6.8977 6.9713 6.9713 7.2691 7.2691 13.1201 13.1201 13.1488 13.1488 13.5210 13.5210 13.5354 13.5354 k = 0.2679 0.5000 0.2679 ( 2548 PWs) bands (ev): -32.1676 -32.1676 -13.4280 -13.4280 -13.0672 -13.0672 -13.0315 -13.0315 -8.5764 -8.5764 -8.4206 -8.4206 -8.0091 -8.0091 3.4521 3.4521 3.4730 3.4730 3.7798 3.7798 4.1417 4.1417 4.7660 4.7660 5.3627 5.3627 6.8633 6.8633 6.9275 6.9275 7.2366 7.2366 13.1193 13.1193 13.1468 13.1468 13.4912 13.4912 13.5704 13.5704 k = 0.2589 0.5000 0.2589 ( 2550 PWs) bands (ev): -32.1678 -32.1678 -13.4279 -13.4279 -13.0680 -13.0680 -13.0298 -13.0298 -8.6070 -8.6070 -8.4439 -8.4439 -8.0107 -8.0107 3.4535 3.4535 3.4983 3.4983 3.8171 3.8171 4.2004 4.2004 4.8567 4.8567 5.4631 5.4631 6.8314 6.8314 6.8829 6.8829 7.2022 7.2022 13.1140 13.1140 13.1440 13.1440 13.4616 13.4616 13.6058 13.6058 k = 0.2500 0.5000 0.2500 ( 2554 PWs) bands (ev): -32.1680 -32.1680 -13.4278 -13.4278 -13.0688 -13.0688 -13.0281 -13.0281 -8.6374 -8.6374 -8.4671 -8.4671 -8.0125 -8.0125 3.4546 3.4546 3.5260 3.5260 3.8557 3.8557 4.2604 4.2604 4.9465 4.9465 5.5652 5.5652 6.8023 6.8023 6.8376 6.8376 7.1662 7.1662 13.1031 13.1031 13.1407 13.1407 13.4330 13.4330 13.6409 13.6409 k = 0.2411 0.5000 0.2411 ( 2550 PWs) bands (ev): -32.1682 -32.1682 -13.4278 -13.4278 -13.0695 -13.0695 -13.0264 -13.0264 -8.6676 -8.6676 -8.4901 -8.4901 -8.0146 -8.0146 3.4555 3.4555 3.5560 3.5560 3.8956 3.8956 4.3215 4.3215 5.0348 5.0348 5.6684 5.6684 6.7751 6.7751 6.7930 6.7930 7.1284 7.1284 13.0852 13.0852 13.1370 13.1370 13.4057 13.4057 13.6755 13.6755 k = 0.2321 0.5000 0.2321 ( 2550 PWs) bands (ev): -32.1684 -32.1684 -13.4277 -13.4277 -13.0703 -13.0703 -13.0246 -13.0246 -8.6973 -8.6973 -8.5128 -8.5128 -8.0169 -8.0169 3.4562 3.4562 3.5883 3.5883 3.9368 3.9368 4.3836 4.3836 5.1205 5.1205 5.7727 5.7727 6.7385 6.7385 6.7615 6.7615 7.0889 7.0889 13.0590 13.0590 13.1334 13.1334 13.3797 13.3797 13.7094 13.7095 k = 0.2232 0.5000 0.2232 ( 2546 PWs) bands (ev): -32.1686 -32.1686 -13.4277 -13.4277 -13.0710 -13.0710 -13.0228 -13.0228 -8.7266 -8.7266 -8.5351 -8.5351 -8.0194 -8.0194 3.4569 3.4569 3.6230 3.6230 3.9792 3.9792 4.4465 4.4465 5.2027 5.2027 5.8776 5.8776 6.6913 6.6913 6.7448 6.7448 7.0477 7.0477 13.0234 13.0234 13.1299 13.1299 13.3553 13.3553 13.7428 13.7428 k = 0.2143 0.5000 0.2143 ( 2546 PWs) bands (ev): -32.1688 -32.1688 -13.4277 -13.4277 -13.0718 -13.0718 -13.0210 -13.0210 -8.7553 -8.7553 -8.5571 -8.5571 -8.0221 -8.0221 3.4574 3.4574 3.6600 3.6600 4.0229 4.0229 4.5099 4.5099 5.2803 5.2803 5.9829 5.9829 6.6418 6.6418 6.7357 6.7357 7.0049 7.0049 12.9780 12.9780 13.1268 13.1268 13.3326 13.3326 13.7753 13.7753 k = 0.2054 0.5000 0.2054 ( 2562 PWs) bands (ev): -32.1690 -32.1690 -13.4278 -13.4278 -13.0725 -13.0725 -13.0192 -13.0192 -8.7833 -8.7833 -8.5785 -8.5785 -8.0250 -8.0250 3.4578 3.4578 3.6994 3.6994 4.0678 4.0678 4.5739 4.5739 5.3521 5.3521 6.0882 6.0882 6.5910 6.5910 6.7342 6.7342 6.9603 6.9603 12.9229 12.9229 13.1240 13.1240 13.3115 13.3115 13.8069 13.8070 k = 0.1964 0.5000 0.1964 ( 2562 PWs) bands (ev): -32.1692 -32.1692 -13.4279 -13.4279 -13.0732 -13.0732 -13.0174 -13.0174 -8.8106 -8.8106 -8.5995 -8.5995 -8.0281 -8.0281 3.4582 3.4582 3.7411 3.7411 4.1138 4.1138 4.6381 4.6381 5.4170 5.4170 6.1932 6.1932 6.5389 6.5389 6.7410 6.7410 6.9142 6.9142 12.8592 12.8592 13.1218 13.1218 13.2924 13.2924 13.8376 13.8377 k = 0.1875 0.5000 0.1875 ( 2560 PWs) bands (ev): -32.1694 -32.1694 -13.4280 -13.4280 -13.0739 -13.0739 -13.0156 -13.0156 -8.8372 -8.8372 -8.6199 -8.6199 -8.0313 -8.0313 3.4586 3.4586 3.7851 3.7851 4.1609 4.1609 4.7024 4.7024 5.4741 5.4741 6.2974 6.2974 6.4858 6.4858 6.7570 6.7570 6.8666 6.8666 12.7879 12.7879 13.1202 13.1202 13.2753 13.2753 13.8660 13.8669 k = 0.1786 0.5000 0.1786 ( 2556 PWs) bands (ev): -32.1696 -32.1696 -13.4281 -13.4281 -13.0745 -13.0745 -13.0138 -13.0138 -8.8629 -8.8629 -8.6397 -8.6397 -8.0347 -8.0347 3.4588 3.4588 3.8315 3.8315 4.2091 4.2091 4.7665 4.7665 5.5225 5.5225 6.3995 6.3995 6.4327 6.4327 6.7826 6.7826 6.8175 6.8175 12.7105 12.7105 13.1192 13.1192 13.2602 13.2602 13.8715 13.8818 k = 0.1696 0.5000 0.1696 ( 2556 PWs) bands (ev): -32.1698 -32.1698 -13.4283 -13.4283 -13.0751 -13.0751 -13.0120 -13.0120 -8.8876 -8.8876 -8.6588 -8.6588 -8.0382 -8.0382 3.4591 3.4591 3.8801 3.8801 4.2583 4.2583 4.8302 4.8302 5.5620 5.5620 6.3752 6.3752 6.5033 6.5033 6.7670 6.7670 6.8179 6.8179 12.6285 12.6285 13.1189 13.1189 13.2471 13.2471 13.8575 13.8621 k = 0.1607 0.5000 0.1607 ( 2556 PWs) bands (ev): -32.1699 -32.1699 -13.4285 -13.4285 -13.0757 -13.0757 -13.0103 -13.0103 -8.9114 -8.9114 -8.6772 -8.6772 -8.0418 -8.0418 3.4594 3.4594 3.9309 3.9309 4.3085 4.3085 4.8932 4.8932 5.5928 5.5928 6.3186 6.3186 6.6029 6.6029 6.7153 6.7153 6.8625 6.8625 12.5433 12.5433 13.1193 13.1193 13.2361 13.2361 13.8167 13.8171 k = 0.1518 0.5000 0.1518 ( 2556 PWs) bands (ev): -32.1701 -32.1701 -13.4287 -13.4287 -13.0763 -13.0763 -13.0086 -13.0086 -8.9342 -8.9342 -8.6948 -8.6948 -8.0454 -8.0454 3.4596 3.4596 3.9838 3.9838 4.3595 4.3595 4.9554 4.9554 5.6155 5.6155 6.2607 6.2607 6.6614 6.6614 6.7015 6.7015 6.9156 6.9156 12.4560 12.4560 13.1204 13.1204 13.2272 13.2272 13.7743 13.7743 k = 0.1429 0.5000 0.1429 ( 2550 PWs) bands (ev): -32.1703 -32.1703 -13.4289 -13.4289 -13.0768 -13.0768 -13.0069 -13.0069 -8.9559 -8.9559 -8.7116 -8.7116 -8.0490 -8.0490 3.4598 3.4598 4.0388 4.0388 4.4113 4.4113 5.0164 5.0164 5.6311 5.6311 6.2015 6.2015 6.6080 6.6080 6.7957 6.7957 6.9761 6.9761 12.3678 12.3678 13.1222 13.1222 13.2203 13.2203 13.7311 13.7311 k = 0.1339 0.5000 0.1339 ( 2558 PWs) bands (ev): -32.1704 -32.1704 -13.4292 -13.4292 -13.0773 -13.0773 -13.0053 -13.0053 -8.9765 -8.9765 -8.7276 -8.7276 -8.0526 -8.0526 3.4600 3.4600 4.0958 4.0958 4.4638 4.4638 5.0758 5.0758 5.6407 5.6407 6.1411 6.1411 6.5531 6.5531 6.8871 6.8871 7.0423 7.0423 12.2796 12.2796 13.1247 13.1247 13.2154 13.2154 13.6877 13.6877 k = 0.1250 0.5000 0.1250 ( 2546 PWs) bands (ev): -32.1706 -32.1706 -13.4294 -13.4294 -13.0777 -13.0777 -13.0038 -13.0038 -8.9959 -8.9959 -8.7428 -8.7428 -8.0562 -8.0562 3.4602 3.4602 4.1547 4.1547 4.5168 4.5168 5.1335 5.1335 5.6455 5.6455 6.0796 6.0796 6.4976 6.4976 6.9750 6.9750 7.1128 7.1128 12.1922 12.1922 13.1278 13.1278 13.2124 13.2124 13.6447 13.6447 k = 0.1161 0.5000 0.1161 ( 2554 PWs) bands (ev): -32.1707 -32.1707 -13.4297 -13.4297 -13.0781 -13.0781 -13.0023 -13.0023 -9.0141 -9.0141 -8.7570 -8.7570 -8.0597 -8.0597 3.4604 3.4604 4.2154 4.2154 4.5702 4.5702 5.1891 5.1891 5.6465 5.6465 6.0168 6.0168 6.4415 6.4415 7.0591 7.0591 7.1858 7.1858 12.1064 12.1064 13.1314 13.1314 13.2112 13.2112 13.6028 13.6028 k = 0.1071 0.5000 0.1071 ( 2562 PWs) bands (ev): -32.1708 -32.1708 -13.4300 -13.4300 -13.0785 -13.0785 -13.0009 -13.0009 -9.0312 -9.0312 -8.7703 -8.7703 -8.0631 -8.0631 3.4605 3.4605 4.2778 4.2778 4.6239 4.6239 5.2422 5.2422 5.6447 5.6447 5.9530 5.9530 6.3850 6.3850 7.1391 7.1391 7.2596 7.2596 12.0230 12.0230 13.1354 13.1354 13.2117 13.2117 13.5624 13.5624 k = 0.0982 0.5000 0.0982 ( 2562 PWs) bands (ev): -32.1709 -32.1709 -13.4303 -13.4303 -13.0789 -13.0789 -12.9996 -12.9996 -9.0469 -9.0469 -8.7827 -8.7827 -8.0663 -8.0663 3.4607 3.4607 4.3418 4.3418 4.6776 4.6776 5.2926 5.2926 5.6409 5.6409 5.8881 5.8881 6.3286 6.3286 7.2150 7.2150 7.3327 7.3327 11.9427 11.9427 13.1397 13.1397 13.2137 13.2137 13.5240 13.5240 k = 0.0893 0.5000 0.0893 ( 2556 PWs) bands (ev): -32.1711 -32.1711 -13.4306 -13.4306 -13.0792 -13.0792 -12.9983 -12.9983 -9.0614 -9.0614 -8.7940 -8.7940 -8.0694 -8.0694 3.4609 3.4609 4.4072 4.4072 4.7310 4.7310 5.3397 5.3397 5.6358 5.6358 5.8222 5.8222 6.2725 6.2725 7.2864 7.2864 7.4036 7.4036 11.8662 11.8662 13.1441 13.1441 13.2170 13.2170 13.4884 13.4884 k = 0.0804 0.5000 0.0804 ( 2566 PWs) bands (ev): -32.1712 -32.1712 -13.4309 -13.4309 -13.0795 -13.0795 -12.9972 -12.9972 -9.0745 -9.0745 -8.8044 -8.8044 -8.0723 -8.0723 3.4610 3.4610 4.4740 4.4740 4.7839 4.7839 5.3833 5.3833 5.6299 5.6299 5.7556 5.7556 6.2170 6.2170 7.3532 7.3532 7.4711 7.4711 11.7942 11.7942 13.1484 13.1484 13.2214 13.2214 13.4555 13.4555 k = 0.0714 0.5000 0.0714 ( 2566 PWs) bands (ev): -32.1713 -32.1713 -13.4311 -13.4311 -13.0797 -13.0797 -12.9962 -12.9962 -9.0863 -9.0863 -8.8137 -8.8137 -8.0750 -8.0750 3.4611 3.4611 4.5420 4.5420 4.8357 4.8357 5.4228 5.4228 5.6230 5.6230 5.6891 5.6891 6.1628 6.1628 7.4148 7.4148 7.5342 7.5342 11.7274 11.7274 13.1522 13.1522 13.2267 13.2267 13.4261 13.4261 k = 0.0625 0.5000 0.0625 ( 2558 PWs) bands (ev): -32.1713 -32.1713 -13.4313 -13.4313 -13.0799 -13.0799 -12.9952 -12.9952 -9.0968 -9.0968 -8.8219 -8.8219 -8.0774 -8.0774 3.4613 3.4613 4.6110 4.6110 4.8859 4.8859 5.4576 5.4576 5.6063 5.6063 5.6323 5.6323 6.1103 6.1103 7.4708 7.4708 7.5921 7.5921 11.6663 11.6663 13.1554 13.1554 13.2327 13.2327 13.4005 13.4006 k = 0.0536 0.5000 0.0536 ( 2550 PWs) bands (ev): -32.1714 -32.1714 -13.4315 -13.4315 -13.0801 -13.0801 -12.9944 -12.9944 -9.1059 -9.1059 -8.8291 -8.8291 -8.0795 -8.0795 3.4614 3.4614 4.6810 4.6810 4.9337 4.9337 5.4850 5.4850 5.5492 5.5492 5.6187 5.6187 6.0604 6.0604 7.5206 7.5206 7.6438 7.6438 11.6118 11.6118 13.1578 13.1578 13.2388 13.2388 13.3790 13.3790 k = 0.0446 0.5000 0.0446 ( 2558 PWs) bands (ev): -32.1715 -32.1715 -13.4317 -13.4317 -13.0802 -13.0802 -12.9937 -12.9937 -9.1137 -9.1137 -8.8352 -8.8352 -8.0814 -8.0814 3.4615 3.4615 4.7517 4.7517 4.9782 4.9782 5.4675 5.4675 5.5226 5.5226 5.6146 5.6146 6.0141 6.0141 7.5638 7.5638 7.6888 7.6888 11.5644 11.5644 13.1592 13.1592 13.2448 13.2448 13.3615 13.3615 k = 0.0357 0.5000 0.0357 ( 2566 PWs) bands (ev): -32.1715 -32.1715 -13.4319 -13.4319 -13.0804 -13.0804 -12.9931 -12.9931 -9.1200 -9.1200 -8.8403 -8.8403 -8.0829 -8.0829 3.4616 3.4616 4.8231 4.8231 5.0182 5.0182 5.4010 5.4010 5.5378 5.5378 5.6133 5.6133 5.9727 5.9727 7.5998 7.5998 7.7265 7.7265 11.5247 11.5247 13.1597 13.1597 13.2504 13.2504 13.3479 13.3479 k = 0.0268 0.5000 0.0268 ( 2566 PWs) bands (ev): -32.1716 -32.1716 -13.4320 -13.4320 -13.0805 -13.0805 -12.9927 -12.9927 -9.1249 -9.1249 -8.8442 -8.8442 -8.0841 -8.0841 3.4616 3.4616 4.8949 4.8949 5.0521 5.0521 5.3305 5.3305 5.5502 5.5502 5.6143 5.6143 5.9376 5.9376 7.6283 7.6283 7.7563 7.7563 11.4932 11.4932 13.1596 13.1596 13.2552 13.2552 13.3381 13.3381 k = 0.0179 0.5000 0.0179 ( 2566 PWs) bands (ev): -32.1716 -32.1716 -13.4321 -13.4321 -13.0805 -13.0805 -12.9924 -12.9924 -9.1285 -9.1285 -8.8470 -8.8470 -8.0850 -8.0850 3.4617 3.4617 4.9668 4.9668 5.0783 5.0783 5.2591 5.2591 5.5576 5.5576 5.6168 5.6168 5.9107 5.9107 7.6489 7.6489 7.7780 7.7780 11.4704 11.4704 13.1591 13.1591 13.2589 13.2589 13.3315 13.3315 k = 0.0089 0.5000 0.0089 ( 2560 PWs) bands (ev): -32.1716 -32.1716 -13.4321 -13.4321 -13.0806 -13.0806 -12.9922 -12.9922 -9.1306 -9.1306 -8.8487 -8.8487 -8.0855 -8.0855 3.4617 3.4617 5.0379 5.0379 5.0955 5.0955 5.1877 5.1877 5.5612 5.5612 5.6193 5.6193 5.8936 5.8936 7.6614 7.6614 7.7911 7.7911 11.4566 11.4566 13.1586 13.1586 13.2612 13.2612 13.3279 13.3279 k = 0.0000 0.5000-0.0000 ( 2560 PWs) bands (ev): -32.1716 -32.1716 -13.4322 -13.4322 -13.0806 -13.0806 -12.9921 -12.9921 -9.1313 -9.1313 -8.8492 -8.8492 -8.0857 -8.0857 3.4617 3.4617 5.0877 5.0877 5.1128 5.1128 5.1264 5.1264 5.5622 5.5622 5.6203 5.6203 5.8877 5.8877 7.6656 7.6656 7.7955 7.7955 11.4519 11.4519 13.1584 13.1584 13.2620 13.2620 13.3268 13.3268 k = 0.5000 0.5000-0.0000 ( 2544 PWs) bands (ev): -32.1680 -32.1680 -13.4305 -13.4305 -13.0839 -13.0839 -13.0110 -13.0110 -9.0599 -9.0599 -8.0095 -8.0095 -7.9399 -7.9399 2.8537 2.8537 3.2972 3.2972 3.6564 3.6564 4.8442 4.8442 4.8501 4.8501 5.8735 5.8735 5.8957 5.8957 7.3211 7.3211 7.5339 7.5339 13.2572 13.2572 13.2959 13.2959 13.8041 13.8041 13.8278 13.8278 k = 0.5000 0.5000 0.0125 ( 2544 PWs) bands (ev): -32.1680 -32.1680 -13.4305 -13.4305 -13.0839 -13.0839 -13.0111 -13.0111 -9.0585 -9.0585 -8.0096 -8.0096 -7.9400 -7.9400 2.8543 2.8543 3.2973 3.2973 3.6564 3.6564 4.8376 4.8376 4.8436 4.8436 5.8804 5.8804 5.9025 5.9025 7.3139 7.3139 7.5340 7.5340 13.2567 13.2567 13.2969 13.2969 13.8033 13.8033 13.8269 13.8269 k = 0.5000 0.5000 0.0250 ( 2544 PWs) bands (ev): -32.1680 -32.1680 -13.4305 -13.4305 -13.0837 -13.0837 -13.0113 -13.0113 -9.0544 -9.0544 -8.0098 -8.0098 -7.9402 -7.9402 2.8563 2.8563 3.2974 3.2974 3.6566 3.6566 4.8185 4.8185 4.8246 4.8246 5.9006 5.9006 5.9224 5.9224 7.2923 7.2923 7.5344 7.5344 13.2551 13.2551 13.2997 13.2997 13.8011 13.8011 13.8241 13.8241 k = 0.5000 0.5000 0.0375 ( 2544 PWs) bands (ev): -32.1680 -32.1680 -13.4305 -13.4305 -13.0835 -13.0835 -13.0117 -13.0117 -9.0476 -9.0476 -8.0102 -8.0102 -7.9406 -7.9406 2.8596 2.8596 3.2975 3.2975 3.6569 3.6569 4.7883 4.7883 4.7946 4.7946 5.9325 5.9325 5.9541 5.9541 7.2567 7.2567 7.5351 7.5351 13.2526 13.2526 13.3043 13.3043 13.7972 13.7972 13.8195 13.8195 k = 0.5000 0.5000 0.0500 ( 2552 PWs) bands (ev): -32.1680 -32.1680 -13.4305 -13.4305 -13.0832 -13.0832 -13.0123 -13.0123 -9.0380 -9.0380 -8.0107 -8.0107 -7.9411 -7.9411 2.8641 2.8641 3.2977 3.2977 3.6574 3.6574 4.7488 4.7488 4.7554 4.7554 5.9744 5.9744 5.9956 5.9956 7.2076 7.2076 7.5360 7.5360 13.2490 13.2490 13.3109 13.3109 13.7914 13.7914 13.8126 13.8126 k = 0.5000 0.5000 0.0625 ( 2552 PWs) bands (ev): -32.1679 -32.1679 -13.4305 -13.4305 -13.0828 -13.0828 -13.0129 -13.0129 -9.0257 -9.0257 -8.0114 -8.0114 -7.9417 -7.9417 2.8699 2.8699 3.2979 3.2979 3.6579 3.6579 4.7021 4.7021 4.7089 4.7089 6.0241 6.0241 6.0449 6.0449 7.1455 7.1455 7.5371 7.5371 13.2445 13.2445 13.3193 13.3193 13.7837 13.7837 13.8035 13.8035 k = 0.5000 0.5000 0.0750 ( 2560 PWs) bands (ev): -32.1678 -32.1678 -13.4305 -13.4305 -13.0824 -13.0824 -13.0137 -13.0137 -9.0109 -9.0109 -8.0122 -8.0122 -7.9425 -7.9425 2.8770 2.8770 3.2982 3.2982 3.6585 3.6585 4.6501 4.6501 4.6570 4.6570 6.0798 6.0798 6.1003 6.1003 7.0713 7.0713 7.5385 7.5385 13.2389 13.2389 13.3295 13.3295 13.7736 13.7736 13.7919 13.7919 k = 0.5000 0.5000 0.0875 ( 2544 PWs) bands (ev): -32.1678 -32.1678 -13.4304 -13.4304 -13.0817 -13.0817 -13.0146 -13.0146 -8.9935 -8.9935 -8.0132 -8.0132 -7.9434 -7.9434 2.8852 2.8852 3.2986 3.2986 3.6592 3.6592 4.5941 4.5941 4.6011 4.6011 6.1400 6.1400 6.1602 6.1602 6.9858 6.9858 7.5402 7.5402 13.2326 13.2326 13.3416 13.3416 13.7611 13.7611 13.7777 13.7777 k = 0.5000 0.5000 0.1000 ( 2536 PWs) bands (ev): -32.1677 -32.1677 -13.4303 -13.4303 -13.0811 -13.0811 -13.0156 -13.0156 -8.9736 -8.9736 -8.0142 -8.0142 -7.9444 -7.9444 2.8946 2.8946 3.2990 3.2990 3.6600 3.6600 4.5354 4.5354 4.5425 4.5425 6.2035 6.2035 6.2234 6.2234 6.8900 6.8900 7.5420 7.5420 13.2251 13.2251 13.3554 13.3554 13.7457 13.7457 13.7606 13.7606 k = 0.5000 0.5000 0.1125 ( 2540 PWs) bands (ev): -32.1676 -32.1676 -13.4303 -13.4303 -13.0804 -13.0804 -13.0168 -13.0168 -8.9513 -8.9513 -8.0154 -8.0154 -7.9456 -7.9456 2.9050 2.9050 3.2995 3.2995 3.6608 3.6608 4.4749 4.4749 4.4820 4.4820 6.2693 6.2693 6.2889 6.2889 6.7850 6.7850 7.5441 7.5441 13.2168 13.2168 13.3708 13.3708 13.7275 13.7275 13.7406 13.7406 k = 0.5000 0.5000 0.1250 ( 2540 PWs) bands (ev): -32.1675 -32.1675 -13.4302 -13.4302 -13.0796 -13.0796 -13.0181 -13.0181 -8.9266 -8.9266 -8.0167 -8.0167 -7.9468 -7.9468 2.9165 2.9165 3.2999 3.2999 3.6616 3.6616 4.4134 4.4134 4.4205 4.4205 6.3365 6.3365 6.3559 6.3559 6.6719 6.6719 7.5464 7.5464 13.2077 13.2077 13.3879 13.3879 13.7064 13.7064 13.7177 13.7177 k = 0.5000 0.5000 0.1375 ( 2548 PWs) bands (ev): -32.1674 -32.1674 -13.4302 -13.4302 -13.0788 -13.0788 -13.0194 -13.0194 -8.8998 -8.8998 -8.0182 -8.0182 -7.9482 -7.9482 2.9290 2.9290 3.3005 3.3005 3.6624 3.6624 4.3515 4.3515 4.3585 4.3585 6.4044 6.4044 6.4237 6.4237 6.5518 6.5518 7.5489 7.5489 13.1977 13.1977 13.4065 13.4065 13.6824 13.6824 13.6921 13.6921 k = 0.5000 0.5000 0.1500 ( 2548 PWs) bands (ev): -32.1673 -32.1673 -13.4302 -13.4302 -13.0779 -13.0779 -13.0209 -13.0209 -8.8709 -8.8709 -8.0197 -8.0197 -7.9496 -7.9496 2.9423 2.9423 3.3010 3.3010 3.6632 3.6632 4.2897 4.2897 4.2965 4.2965 6.4239 6.4239 6.4744 6.4744 6.4919 6.4919 7.5515 7.5515 13.1871 13.1871 13.4266 13.4266 13.6556 13.6556 13.6639 13.6639 k = 0.5000 0.5000 0.1625 ( 2556 PWs) bands (ev): -32.1672 -32.1672 -13.4302 -13.4302 -13.0770 -13.0770 -13.0224 -13.0224 -8.8401 -8.8401 -8.0212 -8.0212 -7.9512 -7.9512 2.9565 2.9565 3.3016 3.3016 3.6638 3.6638 4.2283 4.2283 4.2350 4.2350 6.2936 6.2936 6.5417 6.5417 6.5599 6.5599 7.5543 7.5543 13.1757 13.1757 13.4481 13.4481 13.6262 13.6262 13.6333 13.6333 k = 0.5000 0.5000 0.1750 ( 2556 PWs) bands (ev): -32.1670 -32.1670 -13.4301 -13.4301 -13.0760 -13.0760 -13.0240 -13.0240 -8.8075 -8.8075 -8.0229 -8.0229 -7.9528 -7.9528 2.9715 2.9715 3.3023 3.3023 3.6642 3.6642 4.1676 4.1676 4.1741 4.1741 6.1585 6.1585 6.6094 6.6094 6.6275 6.6275 7.5573 7.5573 13.1638 13.1638 13.4708 13.4708 13.5947 13.5947 13.6008 13.6008 k = 0.5000 0.5000 0.1875 ( 2540 PWs) bands (ev): -32.1669 -32.1669 -13.4301 -13.4301 -13.0749 -13.0749 -13.0256 -13.0256 -8.7732 -8.7732 -8.0246 -8.0246 -7.9545 -7.9545 2.9870 2.9870 3.3029 3.3029 3.6645 3.6645 4.1080 4.1080 4.1143 4.1143 6.0204 6.0204 6.6764 6.6764 6.6942 6.6942 7.5604 7.5604 13.1515 13.1515 13.4942 13.4942 13.5613 13.5613 13.5673 13.5673 k = 0.5000 0.5000 0.2000 ( 2540 PWs) bands (ev): -32.1668 -32.1668 -13.4301 -13.4301 -13.0738 -13.0738 -13.0272 -13.0272 -8.7374 -8.7374 -8.0263 -8.0263 -7.9562 -7.9562 3.0032 3.0032 3.3036 3.3036 3.6645 3.6645 4.0497 4.0497 4.0558 4.0558 5.8805 5.8805 6.7423 6.7423 6.7599 6.7599 7.5636 7.5636 13.1386 13.1386 13.5128 13.5128 13.5262 13.5262 13.5382 13.5382 k = 0.5000 0.5000 0.2125 ( 2540 PWs) bands (ev): -32.1666 -32.1666 -13.4301 -13.4301 -13.0727 -13.0727 -13.0289 -13.0289 -8.7004 -8.7004 -8.0281 -8.0281 -7.9580 -7.9580 3.0198 3.0198 3.3043 3.3043 3.6641 3.6641 3.9927 3.9927 3.9986 3.9986 5.7396 5.7396 6.8069 6.8069 6.8242 6.8242 7.5669 7.5669 13.1254 13.1254 13.4896 13.4896 13.4899 13.4899 13.5508 13.5508 k = 0.5000 0.5000 0.2250 ( 2536 PWs) bands (ev): -32.1665 -32.1665 -13.4301 -13.4301 -13.0716 -13.0716 -13.0306 -13.0306 -8.6622 -8.6622 -8.0298 -8.0298 -7.9598 -7.9598 3.0369 3.0369 3.3050 3.3050 3.6632 3.6632 3.9374 3.9374 3.9430 3.9430 5.5986 5.5986 6.8700 6.8700 6.8870 6.8870 7.5702 7.5702 13.1120 13.1120 13.4528 13.4528 13.4531 13.4531 13.5770 13.5770 k = 0.5000 0.5000 0.2375 ( 2536 PWs) bands (ev): -32.1664 -32.1664 -13.4301 -13.4301 -13.0704 -13.0704 -13.0324 -13.0324 -8.6232 -8.6232 -8.0316 -8.0316 -7.9617 -7.9617 3.0541 3.0541 3.3057 3.3057 3.6618 3.6618 3.8838 3.8838 3.8892 3.8892 5.4587 5.4587 6.9313 6.9313 6.9481 6.9481 7.5736 7.5736 13.0984 13.0984 13.4150 13.4150 13.4152 13.4152 13.6049 13.6049 k = 0.5000 0.5000 0.2500 ( 2528 PWs) bands (ev): -32.1662 -32.1662 -13.4301 -13.4301 -13.0693 -13.0693 -13.0341 -13.0341 -8.5835 -8.5835 -8.0333 -8.0333 -7.9635 -7.9635 3.0716 3.0716 3.3065 3.3065 3.6596 3.6596 3.8320 3.8320 3.8372 3.8372 5.3205 5.3205 6.9907 6.9907 7.0072 7.0072 7.5771 7.5771 13.0847 13.0847 13.3771 13.3771 13.3772 13.3772 13.6337 13.6337 k = 0.5000 0.5000 0.2625 ( 2536 PWs) bands (ev): -32.1661 -32.1661 -13.4302 -13.4302 -13.0681 -13.0681 -13.0358 -13.0358 -8.5434 -8.5434 -8.0350 -8.0350 -7.9654 -7.9654 3.0891 3.0891 3.3072 3.3072 3.6566 3.6566 3.7823 3.7823 3.7872 3.7872 5.1850 5.1850 7.0481 7.0481 7.0643 7.0643 7.5805 7.5805 13.0709 13.0709 13.3390 13.3390 13.3393 13.3393 13.6630 13.6630 k = 0.5000 0.5000 0.2750 ( 2536 PWs) bands (ev): -32.1659 -32.1659 -13.4303 -13.4303 -13.0670 -13.0670 -13.0375 -13.0375 -8.5032 -8.5032 -8.0365 -8.0365 -7.9673 -7.9673 3.1066 3.1066 3.3079 3.3079 3.6524 3.6524 3.7346 3.7346 3.7392 3.7392 5.0532 5.0532 7.1032 7.1032 7.1192 7.1192 7.5839 7.5839 13.0573 13.0573 13.3013 13.3013 13.3018 13.3018 13.6928 13.6928 k = 0.5000 0.5000 0.2875 ( 2532 PWs) bands (ev): -32.1658 -32.1658 -13.4303 -13.4303 -13.0658 -13.0658 -13.0391 -13.0391 -8.4631 -8.4631 -8.0380 -8.0380 -7.9691 -7.9691 3.1239 3.1239 3.3086 3.3086 3.6468 3.6468 3.6892 3.6892 3.6935 3.6935 4.9260 4.9260 7.1561 7.1561 7.1717 7.1717 7.5873 7.5873 13.0439 13.0439 13.2644 13.2644 13.2650 13.2650 13.7227 13.7227 k = 0.5000 0.5000 0.3000 ( 2532 PWs) bands (ev): -32.1656 -32.1656 -13.4304 -13.4304 -13.0647 -13.0647 -13.0407 -13.0407 -8.4233 -8.4233 -8.0393 -8.0393 -7.9709 -7.9709 3.1410 3.1410 3.3093 3.3093 3.6387 3.6387 3.6469 3.6469 3.6500 3.6500 4.8042 4.8042 7.2064 7.2064 7.2218 7.2218 7.5907 7.5907 13.0307 13.0307 13.2284 13.2284 13.2291 13.2291 13.7527 13.7527 k = 0.5000 0.5000 0.3125 ( 2532 PWs) bands (ev): -32.1655 -32.1655 -13.4305 -13.4305 -13.0636 -13.0636 -13.0423 -13.0423 -8.3843 -8.3843 -8.0403 -8.0403 -7.9726 -7.9726 3.1577 3.1577 3.3100 3.3100 3.6044 3.6044 3.6088 3.6088 3.6310 3.6310 4.6888 4.6888 7.2542 7.2542 7.2693 7.2693 7.5940 7.5940 13.0178 13.0178 13.1934 13.1934 13.1942 13.1942 13.7826 13.7826 k = 0.5000 0.5000 0.3250 ( 2524 PWs) bands (ev): -32.1654 -32.1654 -13.4306 -13.4306 -13.0626 -13.0626 -13.0437 -13.0437 -8.3463 -8.3463 -8.0412 -8.0412 -7.9743 -7.9743 3.1739 3.1739 3.3107 3.3107 3.5659 3.5659 3.5700 3.5700 3.6193 3.6193 4.5810 4.5810 7.2993 7.2993 7.3142 7.3142 7.5971 7.5971 13.0054 13.0054 13.1599 13.1599 13.1608 13.1608 13.8122 13.8122 k = 0.5000 0.5000 0.3375 ( 2524 PWs) bands (ev): -32.1653 -32.1653 -13.4307 -13.4307 -13.0616 -13.0616 -13.0451 -13.0451 -8.3096 -8.3096 -8.0416 -8.0416 -7.9759 -7.9759 3.1895 3.1895 3.3113 3.3113 3.5298 3.5298 3.5336 3.5336 3.6048 3.6048 4.4815 4.4815 7.3417 7.3417 7.3563 7.3563 7.6002 7.6002 12.9935 12.9935 13.1278 13.1278 13.1287 13.1287 13.8412 13.8412 k = 0.5000 0.5000 0.3500 ( 2524 PWs) bands (ev): -32.1651 -32.1651 -13.4309 -13.4309 -13.0606 -13.0606 -13.0464 -13.0464 -8.2747 -8.2747 -8.0417 -8.0417 -7.9775 -7.9775 3.2044 3.2044 3.3119 3.3119 3.4962 3.4962 3.4997 3.4997 3.5871 3.5871 4.3914 4.3914 7.3812 7.3812 7.3956 7.3956 7.6032 7.6032 12.9821 12.9821 13.0975 13.0975 13.0984 13.0984 13.8693 13.8693 k = 0.5000 0.5000 0.3625 ( 2524 PWs) bands (ev): -32.1650 -32.1650 -13.4310 -13.4310 -13.0597 -13.0597 -13.0476 -13.0476 -8.2420 -8.2420 -8.0411 -8.0411 -7.9790 -7.9790 3.2186 3.2186 3.3125 3.3125 3.4650 3.4650 3.4684 3.4684 3.5659 3.5659 4.3114 4.3114 7.4178 7.4178 7.4320 7.4320 7.6060 7.6060 12.9714 12.9714 13.0690 13.0690 13.0698 13.0698 13.8963 13.8963 k = 0.5000 0.5000 0.3750 ( 2532 PWs) bands (ev): -32.1649 -32.1649 -13.4312 -13.4312 -13.0589 -13.0589 -13.0488 -13.0488 -8.2118 -8.2118 -8.0397 -8.0397 -7.9803 -7.9803 3.2318 3.2318 3.3130 3.3130 3.4365 3.4365 3.4397 3.4397 3.5411 3.5411 4.2421 4.2421 7.4515 7.4515 7.4655 7.4655 7.6086 7.6086 12.9613 12.9613 13.0425 13.0425 13.0433 13.0433 13.9220 13.9220 k = 0.5000 0.5000 0.3875 ( 2536 PWs) bands (ev): -32.1648 -32.1648 -13.4313 -13.4313 -13.0581 -13.0581 -13.0499 -13.0499 -8.1848 -8.1848 -8.0373 -8.0373 -7.9816 -7.9816 3.2441 3.2441 3.3135 3.3135 3.4105 3.4105 3.4136 3.4136 3.5132 3.5132 4.1835 4.1835 7.4820 7.4820 7.4959 7.4959 7.6111 7.6111 12.9520 12.9520 13.0181 13.0181 13.0188 13.0188 13.9462 13.9462 k = 0.5000 0.5000 0.4000 ( 2532 PWs) bands (ev): -32.1647 -32.1647 -13.4314 -13.4314 -13.0574 -13.0574 -13.0508 -13.0508 -8.1615 -8.1615 -8.0336 -8.0336 -7.9828 -7.9828 3.2554 3.2554 3.3140 3.3140 3.3872 3.3872 3.3902 3.3902 3.4829 3.4829 4.1351 4.1351 7.5094 7.5094 7.5233 7.5233 7.6134 7.6134 12.9436 12.9436 12.9960 12.9960 12.9967 12.9967 13.9687 13.9687 k = 0.5000 0.5000 0.4125 ( 2532 PWs) bands (ev): -32.1647 -32.1647 -13.4315 -13.4315 -13.0567 -13.0567 -13.0517 -13.0517 -8.1423 -8.1423 -8.0283 -8.0283 -7.9838 -7.9838 3.2655 3.2655 3.3144 3.3144 3.3666 3.3666 3.3694 3.3694 3.4516 3.4516 4.0961 4.0961 7.5337 7.5337 7.5475 7.5475 7.6155 7.6155 12.9360 12.9360 12.9763 12.9763 12.9769 12.9769 13.9891 13.9892 k = 0.5000 0.5000 0.4250 ( 2540 PWs) bands (ev): -32.1646 -32.1646 -13.4316 -13.4316 -13.0561 -13.0561 -13.0525 -13.0525 -8.1273 -8.1273 -8.0214 -8.0214 -7.9847 -7.9847 3.2744 3.2744 3.3148 3.3148 3.3486 3.3486 3.3514 3.3514 3.4206 3.4206 4.0654 4.0654 7.5547 7.5547 7.5686 7.5686 7.6176 7.6176 12.9294 12.9294 12.9589 12.9589 12.9595 12.9595 14.0073 14.0073 k = 0.5000 0.5000 0.4375 ( 2524 PWs) bands (ev): -32.1645 -32.1645 -13.4317 -13.4317 -13.0556 -13.0556 -13.0531 -13.0531 -8.1165 -8.1165 -8.0135 -8.0135 -7.9855 -7.9855 3.2820 3.2820 3.3151 3.3151 3.3334 3.3334 3.3362 3.3362 3.3916 3.3916 4.0417 4.0417 7.5723 7.5723 7.5865 7.5865 7.6195 7.6195 12.9237 12.9237 12.9443 12.9443 12.9448 12.9448 14.0231 14.0231 k = 0.5000 0.5000 0.4500 ( 2516 PWs) bands (ev): -32.1645 -32.1645 -13.4317 -13.4317 -13.0552 -13.0552 -13.0536 -13.0536 -8.1089 -8.1089 -8.0054 -8.0054 -7.9862 -7.9862 3.2883 3.2883 3.3152 3.3152 3.3209 3.3209 3.3238 3.3238 3.3659 3.3659 4.0239 4.0239 7.5864 7.5864 7.6012 7.6012 7.6213 7.6213 12.9190 12.9190 12.9322 12.9322 12.9327 12.9327 14.0363 14.0364 k = 0.5000 0.5000 0.4625 ( 2512 PWs) bands (ev): -32.1644 -32.1644 -13.4318 -13.4318 -13.0549 -13.0549 -13.0539 -13.0539 -8.1040 -8.1040 -7.9981 -7.9981 -7.9867 -7.9867 3.2932 3.2932 3.3111 3.3111 3.3131 3.3131 3.3165 3.3165 3.3447 3.3447 4.0111 4.0111 7.5970 7.5970 7.6126 7.6126 7.6233 7.6233 12.9153 12.9153 12.9226 12.9226 12.9231 12.9231 14.0470 14.0566 k = 0.5000 0.5000 0.4750 ( 2512 PWs) bands (ev): -32.1644 -32.1644 -13.4318 -13.4318 -13.0547 -13.0547 -13.0542 -13.0542 -8.1009 -8.1009 -7.9923 -7.9923 -7.9870 -7.9870 3.2965 3.2965 3.3041 3.3041 3.3069 3.3069 3.3161 3.3161 3.3290 3.3290 4.0024 4.0024 7.6040 7.6040 7.6208 7.6208 7.6252 7.6252 12.9126 12.9126 12.9158 12.9158 12.9163 12.9163 14.0551 14.0570 k = 0.5000 0.5000 0.4875 ( 2512 PWs) bands (ev): -32.1644 -32.1644 -13.4318 -13.4318 -13.0545 -13.0545 -13.0544 -13.0544 -8.0993 -8.0993 -7.9886 -7.9886 -7.9872 -7.9872 3.2982 3.2982 3.2999 3.2999 3.3032 3.3032 3.3161 3.3161 3.3194 3.3194 3.9974 3.9974 7.6078 7.6078 7.6257 7.6257 7.6268 7.6268 12.9110 12.9110 12.9117 12.9117 12.9122 12.9122 14.0591 14.0601 k = 0.5000 0.5000 0.5000 ( 2512 PWs) bands (ev): -32.1644 -32.1644 -13.4319 -13.4319 -13.0545 -13.0545 -13.0545 -13.0545 -8.0987 -8.0987 -7.9873 -7.9873 -7.9873 -7.9873 3.2984 3.2984 3.2984 3.2984 3.3023 3.3023 3.3162 3.3162 3.3162 3.3162 3.9957 3.9957 7.6090 7.6090 7.6274 7.6274 7.6274 7.6274 12.9103 12.9103 12.9103 12.9103 12.9110 12.9110 14.0606 14.0606 Writing output data file CaZrO3.save init_run : 0.22s CPU 0.70s WALL ( 1 calls) electrons : 187.21s CPU 192.13s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.21s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 187.20s CPU 192.12s 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 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 307 calls) cegterg : 181.16s CPU 184.38s WALL ( 1211 calls) Called by sum_band: Called by *egterg: h_psi : 65.75s CPU 67.15s WALL ( 23147 calls) s_psi : 3.09s CPU 3.11s WALL ( 23147 calls) g_psi : 0.29s CPU 0.24s WALL ( 21629 calls) cdiaghg : 101.02s CPU 102.78s WALL ( 21936 calls) cegterg:over : 5.55s CPU 5.69s WALL ( 21629 calls) cegterg:upda : 4.30s CPU 4.25s WALL ( 21629 calls) cegterg:last : 2.31s CPU 2.37s WALL ( 2647 calls) cdiaghg:chol : 5.16s CPU 5.08s WALL ( 21936 calls) cdiaghg:inve : 2.77s CPU 2.92s WALL ( 21936 calls) cdiaghg:para : 5.68s CPU 5.83s WALL ( 43872 calls) Called by h_psi: h_psi:vloc : 57.13s CPU 58.31s WALL ( 23147 calls) h_psi:vnl : 8.40s CPU 8.67s WALL ( 23147 calls) add_vuspsi : 3.94s CPU 4.05s WALL ( 23147 calls) General routines calbec : 4.42s CPU 4.56s WALL ( 23147 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 52.97s CPU 54.21s WALL ( 1209152 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.15s WALL ( 614 calls) Parallel routines fft_scatter : 27.02s CPU 27.59s WALL ( 1209175 calls) PWSCF : 3m16.87s CPU 3m44.86s WALL This run was terminated on: 16:31:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=