Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:59:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./SrZrO3.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 26 8 1271 610 102 Max 44 27 9 1274 620 106 Sum 1549 949 293 45769 22119 3743 bravais-lattice index = 14 lattice parameter (alat) = 7.7365 a.u. unit-cell volume = 463.0629 (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)= 7.736538 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) O 6.00 15.99940 O( 1.00) Sr 10.00 87.62000 Sr( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 300 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0128205 -0.0000000), wk = 0.0033333 k( 3) = ( 0.0000000 0.0256410 -0.0000000), wk = 0.0033333 k( 4) = ( 0.0000000 0.0384615 -0.0000000), wk = 0.0033333 k( 5) = ( 0.0000000 0.0512821 -0.0000000), wk = 0.0033333 k( 6) = ( 0.0000000 0.0641026 -0.0000000), wk = 0.0033333 k( 7) = ( 0.0000000 0.0769231 -0.0000000), wk = 0.0033333 k( 8) = ( 0.0000000 0.0897436 -0.0000000), wk = 0.0033333 k( 9) = ( 0.0000000 0.1025641 -0.0000000), wk = 0.0033333 k( 10) = ( 0.0000000 0.1153846 -0.0000000), wk = 0.0033333 k( 11) = ( 0.0000000 0.1282051 -0.0000000), wk = 0.0033333 k( 12) = ( 0.0000000 0.1410256 -0.0000000), wk = 0.0033333 k( 13) = ( 0.0000000 0.1538461 -0.0000000), wk = 0.0033333 k( 14) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0033333 k( 15) = ( 0.0000000 0.1794872 -0.0000000), wk = 0.0033333 k( 16) = ( 0.0000000 0.1923077 -0.0000000), wk = 0.0033333 k( 17) = ( 0.0000000 0.2051282 -0.0000000), wk = 0.0033333 k( 18) = ( 0.0000000 0.2179487 -0.0000000), wk = 0.0033333 k( 19) = ( 0.0000000 0.2307692 -0.0000000), wk = 0.0033333 k( 20) = ( 0.0000000 0.2435897 -0.0000000), wk = 0.0033333 k( 21) = ( 0.0000000 0.2564103 -0.0000000), wk = 0.0033333 k( 22) = ( 0.0000000 0.2692308 -0.0000000), wk = 0.0033333 k( 23) = ( 0.0000000 0.2820513 -0.0000000), wk = 0.0033333 k( 24) = ( 0.0000000 0.2948718 -0.0000000), wk = 0.0033333 k( 25) = ( 0.0000000 0.3076923 -0.0000000), wk = 0.0033333 k( 26) = ( 0.0000000 0.3205128 -0.0000000), wk = 0.0033333 k( 27) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0033333 k( 28) = ( 0.0000000 0.3461538 -0.0000000), wk = 0.0033333 k( 29) = ( 0.0000000 0.3589744 -0.0000000), wk = 0.0033333 k( 30) = ( 0.0000000 0.3717949 -0.0000000), wk = 0.0033333 k( 31) = ( 0.0000000 0.3846154 -0.0000000), wk = 0.0033333 k( 32) = ( 0.0000000 0.3974359 -0.0000000), wk = 0.0033333 k( 33) = ( 0.0000000 0.4102564 -0.0000000), wk = 0.0033333 k( 34) = ( 0.0000000 0.4230769 -0.0000000), wk = 0.0033333 k( 35) = ( 0.0000000 0.4358974 -0.0000000), wk = 0.0033333 k( 36) = ( 0.0000000 0.4487179 -0.0000000), wk = 0.0033333 k( 37) = ( 0.0000000 0.4615385 -0.0000000), wk = 0.0033333 k( 38) = ( 0.0000000 0.4743590 -0.0000000), wk = 0.0033333 k( 39) = ( 0.0000000 0.4871795 -0.0000000), wk = 0.0033333 k( 40) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033333 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033333 k( 42) = ( 0.0128205 0.5000000 -0.0000000), wk = 0.0033333 k( 43) = ( 0.0256410 0.5000000 -0.0000000), wk = 0.0033333 k( 44) = ( 0.0384615 0.5000000 -0.0000000), wk = 0.0033333 k( 45) = ( 0.0512821 0.5000000 -0.0000000), wk = 0.0033333 k( 46) = ( 0.0641026 0.5000000 -0.0000000), wk = 0.0033333 k( 47) = ( 0.0769231 0.5000000 -0.0000000), wk = 0.0033333 k( 48) = ( 0.0897436 0.5000000 -0.0000000), wk = 0.0033333 k( 49) = ( 0.1025641 0.5000000 -0.0000000), wk = 0.0033333 k( 50) = ( 0.1153846 0.5000000 -0.0000000), wk = 0.0033333 k( 51) = ( 0.1282051 0.5000000 -0.0000000), wk = 0.0033333 k( 52) = ( 0.1410256 0.5000000 -0.0000000), wk = 0.0033333 k( 53) = ( 0.1538461 0.5000000 -0.0000000), wk = 0.0033333 k( 54) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0033333 k( 55) = ( 0.1794872 0.5000000 -0.0000000), wk = 0.0033333 k( 56) = ( 0.1923077 0.5000000 -0.0000000), wk = 0.0033333 k( 57) = ( 0.2051282 0.5000000 -0.0000000), wk = 0.0033333 k( 58) = ( 0.2179487 0.5000000 -0.0000000), wk = 0.0033333 k( 59) = ( 0.2307692 0.5000000 -0.0000000), wk = 0.0033333 k( 60) = ( 0.2435897 0.5000000 -0.0000000), wk = 0.0033333 k( 61) = ( 0.2564103 0.5000000 -0.0000000), wk = 0.0033333 k( 62) = ( 0.2692308 0.5000000 -0.0000000), wk = 0.0033333 k( 63) = ( 0.2820513 0.5000000 -0.0000000), wk = 0.0033333 k( 64) = ( 0.2948718 0.5000000 -0.0000000), wk = 0.0033333 k( 65) = ( 0.3076923 0.5000000 -0.0000000), wk = 0.0033333 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033333 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033333 k( 68) = ( 0.3461538 0.5000000 -0.0000000), wk = 0.0033333 k( 69) = ( 0.3589744 0.5000000 -0.0000000), wk = 0.0033333 k( 70) = ( 0.3717949 0.5000000 -0.0000000), wk = 0.0033333 k( 71) = ( 0.3846154 0.5000000 -0.0000000), wk = 0.0033333 k( 72) = ( 0.3974359 0.5000000 -0.0000000), wk = 0.0033333 k( 73) = ( 0.4102564 0.5000000 -0.0000000), wk = 0.0033333 k( 74) = ( 0.4230769 0.5000000 -0.0000000), wk = 0.0033333 k( 75) = ( 0.4358974 0.5000000 -0.0000000), wk = 0.0033333 k( 76) = ( 0.4487179 0.5000000 -0.0000000), wk = 0.0033333 k( 77) = ( 0.4615385 0.5000000 -0.0000000), wk = 0.0033333 k( 78) = ( 0.4743590 0.5000000 -0.0000000), wk = 0.0033333 k( 79) = ( 0.4871795 0.5000000 -0.0000000), wk = 0.0033333 k( 80) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033333 k( 81) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033333 k( 82) = ( 0.4909091 0.4909091 -0.0000000), wk = 0.0033333 k( 83) = ( 0.4818182 0.4818182 -0.0000000), wk = 0.0033333 k( 84) = ( 0.4727273 0.4727273 -0.0000000), wk = 0.0033333 k( 85) = ( 0.4636364 0.4636364 -0.0000000), wk = 0.0033333 k( 86) = ( 0.4545455 0.4545454 -0.0000000), wk = 0.0033333 k( 87) = ( 0.4454546 0.4454545 -0.0000000), wk = 0.0033333 k( 88) = ( 0.4363636 0.4363636 -0.0000000), wk = 0.0033333 k( 89) = ( 0.4272727 0.4272727 -0.0000000), wk = 0.0033333 k( 90) = ( 0.4181818 0.4181818 -0.0000000), wk = 0.0033333 k( 91) = ( 0.4090909 0.4090909 -0.0000000), wk = 0.0033333 k( 92) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0033333 k( 93) = ( 0.3909091 0.3909091 -0.0000000), wk = 0.0033333 k( 94) = ( 0.3818182 0.3818182 -0.0000000), wk = 0.0033333 k( 95) = ( 0.3727273 0.3727273 -0.0000000), wk = 0.0033333 k( 96) = ( 0.3636364 0.3636364 -0.0000000), wk = 0.0033333 k( 97) = ( 0.3545454 0.3545454 -0.0000000), wk = 0.0033333 k( 98) = ( 0.3454546 0.3454545 -0.0000000), wk = 0.0033333 k( 99) = ( 0.3363636 0.3363636 -0.0000000), wk = 0.0033333 k( 100) = ( 0.3272727 0.3272727 -0.0000000), wk = 0.0033333 k( 101) = ( 0.3181818 0.3181818 -0.0000000), wk = 0.0033333 k( 102) = ( 0.3090909 0.3090909 -0.0000000), wk = 0.0033333 k( 103) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0033333 k( 104) = ( 0.2909091 0.2909091 -0.0000000), wk = 0.0033333 k( 105) = ( 0.2818182 0.2818182 -0.0000000), wk = 0.0033333 k( 106) = ( 0.2727273 0.2727273 -0.0000000), wk = 0.0033333 k( 107) = ( 0.2636364 0.2636364 -0.0000000), wk = 0.0033333 k( 108) = ( 0.2545455 0.2545455 -0.0000000), wk = 0.0033333 k( 109) = ( 0.2454545 0.2454545 -0.0000000), wk = 0.0033333 k( 110) = ( 0.2363636 0.2363636 -0.0000000), wk = 0.0033333 k( 111) = ( 0.2272727 0.2272727 -0.0000000), wk = 0.0033333 k( 112) = ( 0.2181818 0.2181818 -0.0000000), wk = 0.0033333 k( 113) = ( 0.2090909 0.2090909 -0.0000000), wk = 0.0033333 k( 114) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0033333 k( 115) = ( 0.1909091 0.1909091 -0.0000000), wk = 0.0033333 k( 116) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0033333 k( 117) = ( 0.1727273 0.1727273 -0.0000000), wk = 0.0033333 k( 118) = ( 0.1636364 0.1636364 -0.0000000), wk = 0.0033333 k( 119) = ( 0.1545455 0.1545454 -0.0000000), wk = 0.0033333 k( 120) = ( 0.1454545 0.1454545 -0.0000000), wk = 0.0033333 k( 121) = ( 0.1363636 0.1363636 -0.0000000), wk = 0.0033333 k( 122) = ( 0.1272727 0.1272727 -0.0000000), wk = 0.0033333 k( 123) = ( 0.1181818 0.1181818 -0.0000000), wk = 0.0033333 k( 124) = ( 0.1090909 0.1090909 -0.0000000), wk = 0.0033333 k( 125) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0033333 k( 126) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0033333 k( 127) = ( 0.0818182 0.0818182 -0.0000000), wk = 0.0033333 k( 128) = ( 0.0727273 0.0727273 -0.0000000), wk = 0.0033333 k( 129) = ( 0.0636364 0.0636364 -0.0000000), wk = 0.0033333 k( 130) = ( 0.0545455 0.0545454 -0.0000000), wk = 0.0033333 k( 131) = ( 0.0454546 0.0454545 -0.0000000), wk = 0.0033333 k( 132) = ( 0.0363636 0.0363636 -0.0000000), wk = 0.0033333 k( 133) = ( 0.0272727 0.0272727 -0.0000000), wk = 0.0033333 k( 134) = ( 0.0181818 0.0181818 -0.0000000), wk = 0.0033333 k( 135) = ( 0.0090909 0.0090909 -0.0000000), wk = 0.0033333 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 138) = ( 0.0074627 0.0074627 0.0074627), wk = 0.0033333 k( 139) = ( 0.0149254 0.0149254 0.0149254), wk = 0.0033333 k( 140) = ( 0.0223881 0.0223881 0.0223881), wk = 0.0033333 k( 141) = ( 0.0298507 0.0298507 0.0298507), wk = 0.0033333 k( 142) = ( 0.0373134 0.0373134 0.0373134), wk = 0.0033333 k( 143) = ( 0.0447761 0.0447761 0.0447761), wk = 0.0033333 k( 144) = ( 0.0522388 0.0522388 0.0522388), wk = 0.0033333 k( 145) = ( 0.0597015 0.0597015 0.0597015), wk = 0.0033333 k( 146) = ( 0.0671642 0.0671642 0.0671642), wk = 0.0033333 k( 147) = ( 0.0746269 0.0746269 0.0746269), wk = 0.0033333 k( 148) = ( 0.0820895 0.0820895 0.0820895), wk = 0.0033333 k( 149) = ( 0.0895522 0.0895522 0.0895522), wk = 0.0033333 k( 150) = ( 0.0970149 0.0970149 0.0970149), wk = 0.0033333 k( 151) = ( 0.1044776 0.1044776 0.1044776), wk = 0.0033333 k( 152) = ( 0.1119403 0.1119403 0.1119403), wk = 0.0033333 k( 153) = ( 0.1194030 0.1194030 0.1194030), wk = 0.0033333 k( 154) = ( 0.1268657 0.1268657 0.1268657), wk = 0.0033333 k( 155) = ( 0.1343284 0.1343284 0.1343284), wk = 0.0033333 k( 156) = ( 0.1417910 0.1417910 0.1417910), wk = 0.0033333 k( 157) = ( 0.1492537 0.1492537 0.1492537), wk = 0.0033333 k( 158) = ( 0.1567164 0.1567164 0.1567164), wk = 0.0033333 k( 159) = ( 0.1641791 0.1641791 0.1641791), wk = 0.0033333 k( 160) = ( 0.1716418 0.1716418 0.1716418), wk = 0.0033333 k( 161) = ( 0.1791045 0.1791045 0.1791045), wk = 0.0033333 k( 162) = ( 0.1865672 0.1865672 0.1865672), wk = 0.0033333 k( 163) = ( 0.1940299 0.1940298 0.1940298), wk = 0.0033333 k( 164) = ( 0.2014925 0.2014925 0.2014925), wk = 0.0033333 k( 165) = ( 0.2089552 0.2089552 0.2089552), wk = 0.0033333 k( 166) = ( 0.2164179 0.2164179 0.2164179), wk = 0.0033333 k( 167) = ( 0.2238806 0.2238806 0.2238806), wk = 0.0033333 k( 168) = ( 0.2313433 0.2313433 0.2313433), wk = 0.0033333 k( 169) = ( 0.2388060 0.2388060 0.2388060), wk = 0.0033333 k( 170) = ( 0.2462687 0.2462687 0.2462687), wk = 0.0033333 k( 171) = ( 0.2537313 0.2537313 0.2537313), wk = 0.0033333 k( 172) = ( 0.2611940 0.2611940 0.2611940), wk = 0.0033333 k( 173) = ( 0.2686567 0.2686567 0.2686567), wk = 0.0033333 k( 174) = ( 0.2761194 0.2761194 0.2761194), wk = 0.0033333 k( 175) = ( 0.2835821 0.2835821 0.2835821), wk = 0.0033333 k( 176) = ( 0.2910448 0.2910448 0.2910448), wk = 0.0033333 k( 177) = ( 0.2985075 0.2985075 0.2985075), wk = 0.0033333 k( 178) = ( 0.3059701 0.3059701 0.3059701), wk = 0.0033333 k( 179) = ( 0.3134328 0.3134328 0.3134328), wk = 0.0033333 k( 180) = ( 0.3208955 0.3208955 0.3208955), wk = 0.0033333 k( 181) = ( 0.3283582 0.3283582 0.3283582), wk = 0.0033333 k( 182) = ( 0.3358209 0.3358209 0.3358209), wk = 0.0033333 k( 183) = ( 0.3432836 0.3432836 0.3432836), wk = 0.0033333 k( 184) = ( 0.3507463 0.3507463 0.3507463), wk = 0.0033333 k( 185) = ( 0.3582090 0.3582090 0.3582090), wk = 0.0033333 k( 186) = ( 0.3656716 0.3656716 0.3656716), wk = 0.0033333 k( 187) = ( 0.3731343 0.3731343 0.3731343), wk = 0.0033333 k( 188) = ( 0.3805970 0.3805970 0.3805970), wk = 0.0033333 k( 189) = ( 0.3880597 0.3880597 0.3880597), wk = 0.0033333 k( 190) = ( 0.3955224 0.3955224 0.3955224), wk = 0.0033333 k( 191) = ( 0.4029851 0.4029851 0.4029851), wk = 0.0033333 k( 192) = ( 0.4104478 0.4104478 0.4104478), wk = 0.0033333 k( 193) = ( 0.4179104 0.4179104 0.4179104), wk = 0.0033333 k( 194) = ( 0.4253731 0.4253731 0.4253731), wk = 0.0033333 k( 195) = ( 0.4328358 0.4328358 0.4328358), wk = 0.0033333 k( 196) = ( 0.4402985 0.4402985 0.4402985), wk = 0.0033333 k( 197) = ( 0.4477612 0.4477612 0.4477612), wk = 0.0033333 k( 198) = ( 0.4552239 0.4552239 0.4552239), wk = 0.0033333 k( 199) = ( 0.4626866 0.4626866 0.4626866), wk = 0.0033333 k( 200) = ( 0.4701493 0.4701492 0.4701492), wk = 0.0033333 k( 201) = ( 0.4776119 0.4776119 0.4776119), wk = 0.0033333 k( 202) = ( 0.4850746 0.4850746 0.4850746), wk = 0.0033333 k( 203) = ( 0.4925373 0.4925373 0.4925373), wk = 0.0033333 k( 204) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 205) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 206) = ( 0.4909091 0.5000000 0.4909091), wk = 0.0033333 k( 207) = ( 0.4818182 0.5000000 0.4818182), wk = 0.0033333 k( 208) = ( 0.4727273 0.5000000 0.4727273), wk = 0.0033333 k( 209) = ( 0.4636364 0.5000000 0.4636364), wk = 0.0033333 k( 210) = ( 0.4545455 0.5000000 0.4545454), wk = 0.0033333 k( 211) = ( 0.4454546 0.5000000 0.4454545), wk = 0.0033333 k( 212) = ( 0.4363636 0.5000000 0.4363636), wk = 0.0033333 k( 213) = ( 0.4272727 0.5000000 0.4272727), wk = 0.0033333 k( 214) = ( 0.4181818 0.5000000 0.4181818), wk = 0.0033333 k( 215) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0033333 k( 216) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0033333 k( 217) = ( 0.3909091 0.5000000 0.3909091), wk = 0.0033333 k( 218) = ( 0.3818182 0.5000000 0.3818182), wk = 0.0033333 k( 219) = ( 0.3727273 0.5000000 0.3727273), wk = 0.0033333 k( 220) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0033333 k( 221) = ( 0.3545454 0.5000000 0.3545454), wk = 0.0033333 k( 222) = ( 0.3454546 0.5000000 0.3454545), wk = 0.0033333 k( 223) = ( 0.3363636 0.5000000 0.3363636), wk = 0.0033333 k( 224) = ( 0.3272727 0.5000000 0.3272727), wk = 0.0033333 k( 225) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0033333 k( 226) = ( 0.3090909 0.5000000 0.3090909), wk = 0.0033333 k( 227) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0033333 k( 228) = ( 0.2909091 0.5000000 0.2909091), wk = 0.0033333 k( 229) = ( 0.2818182 0.5000000 0.2818182), wk = 0.0033333 k( 230) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0033333 k( 231) = ( 0.2636364 0.5000000 0.2636364), wk = 0.0033333 k( 232) = ( 0.2545455 0.5000000 0.2545454), wk = 0.0033333 k( 233) = ( 0.2454545 0.5000000 0.2454545), wk = 0.0033333 k( 234) = ( 0.2363636 0.5000000 0.2363636), wk = 0.0033333 k( 235) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0033333 k( 236) = ( 0.2181818 0.5000000 0.2181818), wk = 0.0033333 k( 237) = ( 0.2090909 0.5000000 0.2090909), wk = 0.0033333 k( 238) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0033333 k( 239) = ( 0.1909091 0.5000000 0.1909091), wk = 0.0033333 k( 240) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0033333 k( 241) = ( 0.1727273 0.5000000 0.1727273), wk = 0.0033333 k( 242) = ( 0.1636364 0.5000000 0.1636364), wk = 0.0033333 k( 243) = ( 0.1545455 0.5000000 0.1545454), wk = 0.0033333 k( 244) = ( 0.1454545 0.5000000 0.1454545), wk = 0.0033333 k( 245) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0033333 k( 246) = ( 0.1272727 0.5000000 0.1272727), wk = 0.0033333 k( 247) = ( 0.1181818 0.5000000 0.1181818), wk = 0.0033333 k( 248) = ( 0.1090909 0.5000000 0.1090909), wk = 0.0033333 k( 249) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0033333 k( 250) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0033333 k( 251) = ( 0.0818182 0.5000000 0.0818182), wk = 0.0033333 k( 252) = ( 0.0727273 0.5000000 0.0727273), wk = 0.0033333 k( 253) = ( 0.0636364 0.5000000 0.0636364), wk = 0.0033333 k( 254) = ( 0.0545455 0.5000000 0.0545454), wk = 0.0033333 k( 255) = ( 0.0454546 0.5000000 0.0454545), wk = 0.0033333 k( 256) = ( 0.0363636 0.5000000 0.0363636), wk = 0.0033333 k( 257) = ( 0.0272727 0.5000000 0.0272727), wk = 0.0033333 k( 258) = ( 0.0181818 0.5000000 0.0181818), wk = 0.0033333 k( 259) = ( 0.0090909 0.5000000 0.0090909), wk = 0.0033333 k( 260) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033333 k( 261) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033333 k( 262) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033333 k( 263) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033333 k( 264) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033333 k( 265) = ( 0.5000000 0.5000000 0.0512820), wk = 0.0033333 k( 266) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033333 k( 267) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033333 k( 268) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033333 k( 269) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033333 k( 270) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033333 k( 271) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033333 k( 272) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033333 k( 273) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033333 k( 274) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033333 k( 275) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033333 k( 276) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033333 k( 277) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033333 k( 278) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033333 k( 279) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033333 k( 280) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033333 k( 281) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033333 k( 282) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033333 k( 283) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033333 k( 284) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033333 k( 285) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033333 k( 286) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033333 k( 287) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033333 k( 288) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033333 k( 289) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033333 k( 290) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033333 k( 291) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033333 k( 292) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033333 k( 293) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033333 k( 294) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033333 k( 295) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033333 k( 296) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033333 k( 297) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033333 k( 298) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033333 k( 299) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033333 k( 300) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0128205 0.0000000), wk = 0.0033333 k( 3) = ( 0.0000000 0.0256410 0.0000000), wk = 0.0033333 k( 4) = ( 0.0000000 0.0384615 0.0000000), wk = 0.0033333 k( 5) = ( 0.0000000 0.0512821 0.0000000), wk = 0.0033333 k( 6) = ( 0.0000000 0.0641026 0.0000000), wk = 0.0033333 k( 7) = ( 0.0000000 0.0769231 0.0000000), wk = 0.0033333 k( 8) = ( 0.0000000 0.0897436 0.0000000), wk = 0.0033333 k( 9) = ( 0.0000000 0.1025641 0.0000000), wk = 0.0033333 k( 10) = ( 0.0000000 0.1153846 0.0000000), wk = 0.0033333 k( 11) = ( 0.0000000 0.1282051 0.0000000), wk = 0.0033333 k( 12) = ( 0.0000000 0.1410256 0.0000000), wk = 0.0033333 k( 13) = ( 0.0000000 0.1538461 0.0000000), wk = 0.0033333 k( 14) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0033333 k( 15) = ( 0.0000000 0.1794872 0.0000000), wk = 0.0033333 k( 16) = ( 0.0000000 0.1923077 0.0000000), wk = 0.0033333 k( 17) = ( 0.0000000 0.2051282 0.0000000), wk = 0.0033333 k( 18) = ( 0.0000000 0.2179487 0.0000000), wk = 0.0033333 k( 19) = ( 0.0000000 0.2307692 0.0000000), wk = 0.0033333 k( 20) = ( 0.0000000 0.2435897 0.0000000), wk = 0.0033333 k( 21) = ( 0.0000000 0.2564103 0.0000000), wk = 0.0033333 k( 22) = ( 0.0000000 0.2692308 0.0000000), wk = 0.0033333 k( 23) = ( 0.0000000 0.2820513 0.0000000), wk = 0.0033333 k( 24) = ( 0.0000000 0.2948718 0.0000000), wk = 0.0033333 k( 25) = ( 0.0000000 0.3076923 0.0000000), wk = 0.0033333 k( 26) = ( 0.0000000 0.3205128 0.0000000), wk = 0.0033333 k( 27) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0033333 k( 28) = ( 0.0000000 0.3461538 0.0000000), wk = 0.0033333 k( 29) = ( 0.0000000 0.3589744 0.0000000), wk = 0.0033333 k( 30) = ( 0.0000000 0.3717949 0.0000000), wk = 0.0033333 k( 31) = ( 0.0000000 0.3846154 0.0000000), wk = 0.0033333 k( 32) = ( 0.0000000 0.3974359 0.0000000), wk = 0.0033333 k( 33) = ( 0.0000000 0.4102564 0.0000000), wk = 0.0033333 k( 34) = ( 0.0000000 0.4230769 0.0000000), wk = 0.0033333 k( 35) = ( 0.0000000 0.4358974 0.0000000), wk = 0.0033333 k( 36) = ( 0.0000000 0.4487179 0.0000000), wk = 0.0033333 k( 37) = ( 0.0000000 0.4615385 0.0000000), wk = 0.0033333 k( 38) = ( 0.0000000 0.4743590 0.0000000), wk = 0.0033333 k( 39) = ( 0.0000000 0.4871795 0.0000000), wk = 0.0033333 k( 40) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033333 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033333 k( 42) = ( 0.0128205 0.5000000 0.0000000), wk = 0.0033333 k( 43) = ( 0.0256410 0.5000000 0.0000000), wk = 0.0033333 k( 44) = ( 0.0384615 0.5000000 0.0000000), wk = 0.0033333 k( 45) = ( 0.0512821 0.5000000 0.0000000), wk = 0.0033333 k( 46) = ( 0.0641026 0.5000000 0.0000000), wk = 0.0033333 k( 47) = ( 0.0769231 0.5000000 0.0000000), wk = 0.0033333 k( 48) = ( 0.0897436 0.5000000 0.0000000), wk = 0.0033333 k( 49) = ( 0.1025641 0.5000000 0.0000000), wk = 0.0033333 k( 50) = ( 0.1153846 0.5000000 0.0000000), wk = 0.0033333 k( 51) = ( 0.1282051 0.5000000 0.0000000), wk = 0.0033333 k( 52) = ( 0.1410256 0.5000000 0.0000000), wk = 0.0033333 k( 53) = ( 0.1538461 0.5000000 0.0000000), wk = 0.0033333 k( 54) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0033333 k( 55) = ( 0.1794872 0.5000000 0.0000000), wk = 0.0033333 k( 56) = ( 0.1923077 0.5000000 0.0000000), wk = 0.0033333 k( 57) = ( 0.2051282 0.5000000 0.0000000), wk = 0.0033333 k( 58) = ( 0.2179487 0.5000000 0.0000000), wk = 0.0033333 k( 59) = ( 0.2307692 0.5000000 0.0000000), wk = 0.0033333 k( 60) = ( 0.2435897 0.5000000 0.0000000), wk = 0.0033333 k( 61) = ( 0.2564103 0.5000000 0.0000000), wk = 0.0033333 k( 62) = ( 0.2692308 0.5000000 0.0000000), wk = 0.0033333 k( 63) = ( 0.2820513 0.5000000 -0.0000000), wk = 0.0033333 k( 64) = ( 0.2948718 0.5000000 -0.0000000), wk = 0.0033333 k( 65) = ( 0.3076923 0.5000000 0.0000000), wk = 0.0033333 k( 66) = ( 0.3205128 0.5000000 0.0000000), wk = 0.0033333 k( 67) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0033333 k( 68) = ( 0.3461538 0.5000000 0.0000000), wk = 0.0033333 k( 69) = ( 0.3589744 0.5000000 0.0000000), wk = 0.0033333 k( 70) = ( 0.3717949 0.5000000 0.0000000), wk = 0.0033333 k( 71) = ( 0.3846154 0.5000000 0.0000000), wk = 0.0033333 k( 72) = ( 0.3974359 0.5000000 0.0000000), wk = 0.0033333 k( 73) = ( 0.4102564 0.5000000 0.0000000), wk = 0.0033333 k( 74) = ( 0.4230769 0.5000000 0.0000000), wk = 0.0033333 k( 75) = ( 0.4358974 0.5000000 0.0000000), wk = 0.0033333 k( 76) = ( 0.4487179 0.5000000 0.0000000), wk = 0.0033333 k( 77) = ( 0.4615385 0.5000000 0.0000000), wk = 0.0033333 k( 78) = ( 0.4743590 0.5000000 0.0000000), wk = 0.0033333 k( 79) = ( 0.4871795 0.5000000 0.0000000), wk = 0.0033333 k( 80) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033333 k( 81) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033333 k( 82) = ( 0.4909091 0.4909091 0.0000000), wk = 0.0033333 k( 83) = ( 0.4818182 0.4818182 0.0000000), wk = 0.0033333 k( 84) = ( 0.4727273 0.4727273 0.0000000), wk = 0.0033333 k( 85) = ( 0.4636364 0.4636364 0.0000000), wk = 0.0033333 k( 86) = ( 0.4545455 0.4545455 0.0000000), wk = 0.0033333 k( 87) = ( 0.4454546 0.4454546 0.0000000), wk = 0.0033333 k( 88) = ( 0.4363636 0.4363636 0.0000000), wk = 0.0033333 k( 89) = ( 0.4272727 0.4272727 0.0000000), wk = 0.0033333 k( 90) = ( 0.4181818 0.4181818 0.0000000), wk = 0.0033333 k( 91) = ( 0.4090909 0.4090909 0.0000000), wk = 0.0033333 k( 92) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0033333 k( 93) = ( 0.3909091 0.3909091 0.0000000), wk = 0.0033333 k( 94) = ( 0.3818182 0.3818182 0.0000000), wk = 0.0033333 k( 95) = ( 0.3727273 0.3727273 0.0000000), wk = 0.0033333 k( 96) = ( 0.3636364 0.3636364 0.0000000), wk = 0.0033333 k( 97) = ( 0.3545454 0.3545454 0.0000000), wk = 0.0033333 k( 98) = ( 0.3454546 0.3454546 0.0000000), wk = 0.0033333 k( 99) = ( 0.3363636 0.3363636 0.0000000), wk = 0.0033333 k( 100) = ( 0.3272727 0.3272727 0.0000000), wk = 0.0033333 k( 101) = ( 0.3181818 0.3181818 0.0000000), wk = 0.0033333 k( 102) = ( 0.3090909 0.3090909 0.0000000), wk = 0.0033333 k( 103) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0033333 k( 104) = ( 0.2909091 0.2909091 0.0000000), wk = 0.0033333 k( 105) = ( 0.2818182 0.2818182 0.0000000), wk = 0.0033333 k( 106) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0033333 k( 107) = ( 0.2636364 0.2636364 0.0000000), wk = 0.0033333 k( 108) = ( 0.2545455 0.2545455 0.0000000), wk = 0.0033333 k( 109) = ( 0.2454545 0.2454545 0.0000000), wk = 0.0033333 k( 110) = ( 0.2363636 0.2363636 0.0000000), wk = 0.0033333 k( 111) = ( 0.2272727 0.2272727 0.0000000), wk = 0.0033333 k( 112) = ( 0.2181818 0.2181818 0.0000000), wk = 0.0033333 k( 113) = ( 0.2090909 0.2090909 0.0000000), wk = 0.0033333 k( 114) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0033333 k( 115) = ( 0.1909091 0.1909091 0.0000000), wk = 0.0033333 k( 116) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0033333 k( 117) = ( 0.1727273 0.1727273 0.0000000), wk = 0.0033333 k( 118) = ( 0.1636364 0.1636364 0.0000000), wk = 0.0033333 k( 119) = ( 0.1545455 0.1545455 0.0000000), wk = 0.0033333 k( 120) = ( 0.1454545 0.1454545 0.0000000), wk = 0.0033333 k( 121) = ( 0.1363636 0.1363636 0.0000000), wk = 0.0033333 k( 122) = ( 0.1272727 0.1272727 0.0000000), wk = 0.0033333 k( 123) = ( 0.1181818 0.1181818 0.0000000), wk = 0.0033333 k( 124) = ( 0.1090909 0.1090909 0.0000000), wk = 0.0033333 k( 125) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0033333 k( 126) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0033333 k( 127) = ( 0.0818182 0.0818182 0.0000000), wk = 0.0033333 k( 128) = ( 0.0727273 0.0727273 0.0000000), wk = 0.0033333 k( 129) = ( 0.0636364 0.0636364 0.0000000), wk = 0.0033333 k( 130) = ( 0.0545455 0.0545455 0.0000000), wk = 0.0033333 k( 131) = ( 0.0454546 0.0454546 0.0000000), wk = 0.0033333 k( 132) = ( 0.0363636 0.0363636 0.0000000), wk = 0.0033333 k( 133) = ( 0.0272727 0.0272727 0.0000000), wk = 0.0033333 k( 134) = ( 0.0181818 0.0181818 0.0000000), wk = 0.0033333 k( 135) = ( 0.0090909 0.0090909 0.0000000), wk = 0.0033333 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 138) = ( 0.0074627 0.0074627 0.0074627), wk = 0.0033333 k( 139) = ( 0.0149254 0.0149254 0.0149254), wk = 0.0033333 k( 140) = ( 0.0223881 0.0223881 0.0223881), wk = 0.0033333 k( 141) = ( 0.0298507 0.0298507 0.0298507), wk = 0.0033333 k( 142) = ( 0.0373134 0.0373134 0.0373134), wk = 0.0033333 k( 143) = ( 0.0447761 0.0447761 0.0447761), wk = 0.0033333 k( 144) = ( 0.0522388 0.0522388 0.0522388), wk = 0.0033333 k( 145) = ( 0.0597015 0.0597015 0.0597015), wk = 0.0033333 k( 146) = ( 0.0671642 0.0671642 0.0671642), wk = 0.0033333 k( 147) = ( 0.0746269 0.0746269 0.0746269), wk = 0.0033333 k( 148) = ( 0.0820895 0.0820895 0.0820895), wk = 0.0033333 k( 149) = ( 0.0895522 0.0895522 0.0895522), wk = 0.0033333 k( 150) = ( 0.0970149 0.0970149 0.0970149), wk = 0.0033333 k( 151) = ( 0.1044776 0.1044776 0.1044776), wk = 0.0033333 k( 152) = ( 0.1119403 0.1119403 0.1119403), wk = 0.0033333 k( 153) = ( 0.1194030 0.1194030 0.1194030), wk = 0.0033333 k( 154) = ( 0.1268657 0.1268657 0.1268657), wk = 0.0033333 k( 155) = ( 0.1343284 0.1343284 0.1343284), wk = 0.0033333 k( 156) = ( 0.1417910 0.1417910 0.1417910), wk = 0.0033333 k( 157) = ( 0.1492537 0.1492537 0.1492537), wk = 0.0033333 k( 158) = ( 0.1567164 0.1567164 0.1567164), wk = 0.0033333 k( 159) = ( 0.1641791 0.1641791 0.1641791), wk = 0.0033333 k( 160) = ( 0.1716418 0.1716418 0.1716418), wk = 0.0033333 k( 161) = ( 0.1791045 0.1791045 0.1791045), wk = 0.0033333 k( 162) = ( 0.1865672 0.1865672 0.1865672), wk = 0.0033333 k( 163) = ( 0.1940299 0.1940299 0.1940299), wk = 0.0033333 k( 164) = ( 0.2014925 0.2014925 0.2014925), wk = 0.0033333 k( 165) = ( 0.2089552 0.2089552 0.2089552), wk = 0.0033333 k( 166) = ( 0.2164179 0.2164179 0.2164179), wk = 0.0033333 k( 167) = ( 0.2238806 0.2238806 0.2238806), wk = 0.0033333 k( 168) = ( 0.2313433 0.2313433 0.2313433), wk = 0.0033333 k( 169) = ( 0.2388060 0.2388060 0.2388060), wk = 0.0033333 k( 170) = ( 0.2462687 0.2462687 0.2462687), wk = 0.0033333 k( 171) = ( 0.2537313 0.2537313 0.2537313), wk = 0.0033333 k( 172) = ( 0.2611940 0.2611940 0.2611940), wk = 0.0033333 k( 173) = ( 0.2686567 0.2686567 0.2686567), wk = 0.0033333 k( 174) = ( 0.2761194 0.2761194 0.2761194), wk = 0.0033333 k( 175) = ( 0.2835821 0.2835821 0.2835821), wk = 0.0033333 k( 176) = ( 0.2910448 0.2910448 0.2910448), wk = 0.0033333 k( 177) = ( 0.2985075 0.2985075 0.2985075), wk = 0.0033333 k( 178) = ( 0.3059701 0.3059701 0.3059701), wk = 0.0033333 k( 179) = ( 0.3134328 0.3134328 0.3134328), wk = 0.0033333 k( 180) = ( 0.3208955 0.3208955 0.3208955), wk = 0.0033333 k( 181) = ( 0.3283582 0.3283582 0.3283582), wk = 0.0033333 k( 182) = ( 0.3358209 0.3358209 0.3358209), wk = 0.0033333 k( 183) = ( 0.3432836 0.3432836 0.3432836), wk = 0.0033333 k( 184) = ( 0.3507463 0.3507463 0.3507463), wk = 0.0033333 k( 185) = ( 0.3582090 0.3582090 0.3582090), wk = 0.0033333 k( 186) = ( 0.3656716 0.3656716 0.3656716), wk = 0.0033333 k( 187) = ( 0.3731343 0.3731343 0.3731343), wk = 0.0033333 k( 188) = ( 0.3805970 0.3805970 0.3805970), wk = 0.0033333 k( 189) = ( 0.3880597 0.3880597 0.3880597), wk = 0.0033333 k( 190) = ( 0.3955224 0.3955224 0.3955224), wk = 0.0033333 k( 191) = ( 0.4029851 0.4029851 0.4029851), wk = 0.0033333 k( 192) = ( 0.4104478 0.4104478 0.4104478), wk = 0.0033333 k( 193) = ( 0.4179104 0.4179104 0.4179104), wk = 0.0033333 k( 194) = ( 0.4253731 0.4253731 0.4253731), wk = 0.0033333 k( 195) = ( 0.4328358 0.4328358 0.4328358), wk = 0.0033333 k( 196) = ( 0.4402985 0.4402985 0.4402985), wk = 0.0033333 k( 197) = ( 0.4477612 0.4477612 0.4477612), wk = 0.0033333 k( 198) = ( 0.4552239 0.4552239 0.4552239), wk = 0.0033333 k( 199) = ( 0.4626866 0.4626866 0.4626866), wk = 0.0033333 k( 200) = ( 0.4701493 0.4701493 0.4701493), wk = 0.0033333 k( 201) = ( 0.4776119 0.4776119 0.4776119), wk = 0.0033333 k( 202) = ( 0.4850746 0.4850746 0.4850746), wk = 0.0033333 k( 203) = ( 0.4925373 0.4925373 0.4925373), wk = 0.0033333 k( 204) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 205) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 206) = ( 0.4909091 0.5000000 0.4909091), wk = 0.0033333 k( 207) = ( 0.4818182 0.5000000 0.4818182), wk = 0.0033333 k( 208) = ( 0.4727273 0.5000000 0.4727273), wk = 0.0033333 k( 209) = ( 0.4636364 0.5000000 0.4636364), wk = 0.0033333 k( 210) = ( 0.4545455 0.5000000 0.4545455), wk = 0.0033333 k( 211) = ( 0.4454546 0.5000000 0.4454546), wk = 0.0033333 k( 212) = ( 0.4363636 0.5000000 0.4363636), wk = 0.0033333 k( 213) = ( 0.4272727 0.5000000 0.4272727), wk = 0.0033333 k( 214) = ( 0.4181818 0.5000000 0.4181818), wk = 0.0033333 k( 215) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0033333 k( 216) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0033333 k( 217) = ( 0.3909091 0.5000000 0.3909091), wk = 0.0033333 k( 218) = ( 0.3818182 0.5000000 0.3818182), wk = 0.0033333 k( 219) = ( 0.3727273 0.5000000 0.3727273), wk = 0.0033333 k( 220) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0033333 k( 221) = ( 0.3545454 0.5000000 0.3545454), wk = 0.0033333 k( 222) = ( 0.3454546 0.5000000 0.3454546), wk = 0.0033333 k( 223) = ( 0.3363636 0.5000000 0.3363636), wk = 0.0033333 k( 224) = ( 0.3272727 0.5000000 0.3272727), wk = 0.0033333 k( 225) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0033333 k( 226) = ( 0.3090909 0.5000000 0.3090909), wk = 0.0033333 k( 227) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0033333 k( 228) = ( 0.2909091 0.5000000 0.2909091), wk = 0.0033333 k( 229) = ( 0.2818182 0.5000000 0.2818182), wk = 0.0033333 k( 230) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0033333 k( 231) = ( 0.2636364 0.5000000 0.2636364), wk = 0.0033333 k( 232) = ( 0.2545455 0.5000000 0.2545455), wk = 0.0033333 k( 233) = ( 0.2454545 0.5000000 0.2454545), wk = 0.0033333 k( 234) = ( 0.2363636 0.5000000 0.2363636), wk = 0.0033333 k( 235) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0033333 k( 236) = ( 0.2181818 0.5000000 0.2181818), wk = 0.0033333 k( 237) = ( 0.2090909 0.5000000 0.2090909), wk = 0.0033333 k( 238) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0033333 k( 239) = ( 0.1909091 0.5000000 0.1909091), wk = 0.0033333 k( 240) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0033333 k( 241) = ( 0.1727273 0.5000000 0.1727273), wk = 0.0033333 k( 242) = ( 0.1636364 0.5000000 0.1636364), wk = 0.0033333 k( 243) = ( 0.1545455 0.5000000 0.1545455), wk = 0.0033333 k( 244) = ( 0.1454545 0.5000000 0.1454545), wk = 0.0033333 k( 245) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0033333 k( 246) = ( 0.1272727 0.5000000 0.1272727), wk = 0.0033333 k( 247) = ( 0.1181818 0.5000000 0.1181818), wk = 0.0033333 k( 248) = ( 0.1090909 0.5000000 0.1090909), wk = 0.0033333 k( 249) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0033333 k( 250) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0033333 k( 251) = ( 0.0818182 0.5000000 0.0818182), wk = 0.0033333 k( 252) = ( 0.0727273 0.5000000 0.0727273), wk = 0.0033333 k( 253) = ( 0.0636364 0.5000000 0.0636364), wk = 0.0033333 k( 254) = ( 0.0545455 0.5000000 0.0545455), wk = 0.0033333 k( 255) = ( 0.0454546 0.5000000 0.0454546), wk = 0.0033333 k( 256) = ( 0.0363636 0.5000000 0.0363636), wk = 0.0033333 k( 257) = ( 0.0272727 0.5000000 0.0272727), wk = 0.0033333 k( 258) = ( 0.0181818 0.5000000 0.0181818), wk = 0.0033333 k( 259) = ( 0.0090909 0.5000000 0.0090909), wk = 0.0033333 k( 260) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033333 k( 261) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033333 k( 262) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033333 k( 263) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033333 k( 264) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033333 k( 265) = ( 0.5000000 0.5000000 0.0512821), wk = 0.0033333 k( 266) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033333 k( 267) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033333 k( 268) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033333 k( 269) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033333 k( 270) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033333 k( 271) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033333 k( 272) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033333 k( 273) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033333 k( 274) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033333 k( 275) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033333 k( 276) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033333 k( 277) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033333 k( 278) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033333 k( 279) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033333 k( 280) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033333 k( 281) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033333 k( 282) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033333 k( 283) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033333 k( 284) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033333 k( 285) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033333 k( 286) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033333 k( 287) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033333 k( 288) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033333 k( 289) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033333 k( 290) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033333 k( 291) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033333 k( 292) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033333 k( 293) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033333 k( 294) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033333 k( 295) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033333 k( 296) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033333 k( 297) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033333 k( 298) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033333 k( 299) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033333 k( 300) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 Dense grid: 45769 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 22119 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 168, 40) NL pseudopotentials 0.12 Mb ( 84, 92) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1273) G-vector shells 0.00 Mb ( 305) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 168, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.11 Mb ( 92, 2, 40) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./SrZrO3.save/charge-density.dat Starting wfc are 58 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.8 secs Computing kpt #: 2 total cpu time spent up to now is 2.4 secs Computing kpt #: 3 total cpu time spent up to now is 3.1 secs Computing kpt #: 4 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 3.9 secs Computing kpt #: 5 total cpu time spent up to now is 4.3 secs Computing kpt #: 6 total cpu time spent up to now is 4.6 secs Computing kpt #: 7 total cpu time spent up to now is 5.0 secs Computing kpt #: 8 total cpu time spent up to now is 5.3 secs Computing kpt #: 9 total cpu time spent up to now is 5.5 secs Computing kpt #: 10 total cpu time spent up to now is 5.8 secs Computing kpt #: 11 total cpu time spent up to now is 6.1 secs Computing kpt #: 12 total cpu time spent up to now is 6.5 secs Computing kpt #: 13 total cpu time spent up to now is 6.8 secs Computing kpt #: 14 total cpu time spent up to now is 7.2 secs Computing kpt #: 15 total cpu time spent up to now is 7.6 secs Computing kpt #: 16 total cpu time spent up to now is 8.0 secs Computing kpt #: 17 total cpu time spent up to now is 8.4 secs Computing kpt #: 18 total cpu time spent up to now is 8.7 secs Computing kpt #: 19 total cpu time spent up to now is 9.1 secs Computing kpt #: 20 total cpu time spent up to now is 9.5 secs Computing kpt #: 21 total cpu time spent up to now is 10.0 secs Computing kpt #: 22 total cpu time spent up to now is 10.4 secs Computing kpt #: 23 total cpu time spent up to now is 10.9 secs Computing kpt #: 24 total cpu time spent up to now is 11.3 secs Computing kpt #: 25 total cpu time spent up to now is 11.8 secs Computing kpt #: 26 total cpu time spent up to now is 12.2 secs Computing kpt #: 27 total cpu time spent up to now is 12.6 secs Computing kpt #: 28 total cpu time spent up to now is 13.3 secs Computing kpt #: 29 total cpu time spent up to now is 13.8 secs Computing kpt #: 30 total cpu time spent up to now is 14.3 secs Computing kpt #: 31 total cpu time spent up to now is 14.7 secs Computing kpt #: 32 total cpu time spent up to now is 14.9 secs Computing kpt #: 33 total cpu time spent up to now is 15.3 secs Computing kpt #: 34 total cpu time spent up to now is 15.6 secs Computing kpt #: 35 total cpu time spent up to now is 15.8 secs Computing kpt #: 36 total cpu time spent up to now is 16.1 secs Computing kpt #: 37 total cpu time spent up to now is 16.4 secs Computing kpt #: 38 total cpu time spent up to now is 16.6 secs Computing kpt #: 39 total cpu time spent up to now is 17.0 secs Computing kpt #: 40 total cpu time spent up to now is 17.2 secs Computing kpt #: 41 total cpu time spent up to now is 17.5 secs Computing kpt #: 42 total cpu time spent up to now is 17.7 secs Computing kpt #: 43 total cpu time spent up to now is 18.3 secs Computing kpt #: 44 total cpu time spent up to now is 18.7 secs Computing kpt #: 45 total cpu time spent up to now is 19.1 secs Computing kpt #: 46 total cpu time spent up to now is 19.8 secs Computing kpt #: 47 total cpu time spent up to now is 20.2 secs Computing kpt #: 48 total cpu time spent up to now is 20.6 secs Computing kpt #: 49 total cpu time spent up to now is 20.9 secs Computing kpt #: 50 total cpu time spent up to now is 21.2 secs Computing kpt #: 51 total cpu time spent up to now is 21.5 secs Computing kpt #: 52 total cpu time spent up to now is 21.7 secs Computing kpt #: 53 total cpu time spent up to now is 22.0 secs Computing kpt #: 54 total cpu time spent up to now is 22.2 secs Computing kpt #: 55 total cpu time spent up to now is 22.4 secs Computing kpt #: 56 total cpu time spent up to now is 22.6 secs Computing kpt #: 57 total cpu time spent up to now is 22.9 secs Computing kpt #: 58 total cpu time spent up to now is 23.1 secs Computing kpt #: 59 total cpu time spent up to now is 23.4 secs Computing kpt #: 60 total cpu time spent up to now is 23.6 secs Computing kpt #: 61 total cpu time spent up to now is 23.8 secs Computing kpt #: 62 total cpu time spent up to now is 24.0 secs Computing kpt #: 63 total cpu time spent up to now is 24.2 secs Computing kpt #: 64 total cpu time spent up to now is 24.4 secs Computing kpt #: 65 total cpu time spent up to now is 24.6 secs Computing kpt #: 66 total cpu time spent up to now is 24.9 secs Computing kpt #: 67 total cpu time spent up to now is 25.1 secs Computing kpt #: 68 total cpu time spent up to now is 25.3 secs Computing kpt #: 69 total cpu time spent up to now is 25.5 secs Computing kpt #: 70 total cpu time spent up to now is 25.8 secs Computing kpt #: 71 total cpu time spent up to now is 26.0 secs Computing kpt #: 72 total cpu time spent up to now is 26.3 secs Computing kpt #: 73 total cpu time spent up to now is 26.7 secs Computing kpt #: 74 total cpu time spent up to now is 27.1 secs Computing kpt #: 75 total cpu time spent up to now is 27.3 secs Computing kpt #: 76 total cpu time spent up to now is 27.7 secs Computing kpt #: 77 total cpu time spent up to now is 28.0 secs Computing kpt #: 78 total cpu time spent up to now is 28.2 secs Computing kpt #: 79 total cpu time spent up to now is 28.5 secs Computing kpt #: 80 total cpu time spent up to now is 28.7 secs Computing kpt #: 81 total cpu time spent up to now is 29.0 secs Computing kpt #: 82 total cpu time spent up to now is 29.3 secs Computing kpt #: 83 total cpu time spent up to now is 29.5 secs Computing kpt #: 84 total cpu time spent up to now is 29.8 secs Computing kpt #: 85 total cpu time spent up to now is 30.0 secs Computing kpt #: 86 total cpu time spent up to now is 30.4 secs Computing kpt #: 87 total cpu time spent up to now is 30.8 secs Computing kpt #: 88 total cpu time spent up to now is 31.1 secs Computing kpt #: 89 total cpu time spent up to now is 31.5 secs Computing kpt #: 90 total cpu time spent up to now is 31.9 secs Computing kpt #: 91 total cpu time spent up to now is 32.3 secs Computing kpt #: 92 total cpu time spent up to now is 32.7 secs Computing kpt #: 93 total cpu time spent up to now is 33.1 secs Computing kpt #: 94 total cpu time spent up to now is 33.5 secs Computing kpt #: 95 total cpu time spent up to now is 33.9 secs Computing kpt #: 96 total cpu time spent up to now is 34.3 secs Computing kpt #: 97 total cpu time spent up to now is 34.7 secs Computing kpt #: 98 total cpu time spent up to now is 35.0 secs Computing kpt #: 99 total cpu time spent up to now is 35.4 secs Computing kpt #: 100 total cpu time spent up to now is 35.8 secs Computing kpt #: 101 total cpu time spent up to now is 36.2 secs Computing kpt #: 102 total cpu time spent up to now is 37.0 secs Computing kpt #: 103 total cpu time spent up to now is 37.4 secs Computing kpt #: 104 total cpu time spent up to now is 37.8 secs Computing kpt #: 105 total cpu time spent up to now is 38.2 secs Computing kpt #: 106 total cpu time spent up to now is 38.6 secs Computing kpt #: 107 total cpu time spent up to now is 39.0 secs Computing kpt #: 108 total cpu time spent up to now is 39.4 secs Computing kpt #: 109 total cpu time spent up to now is 39.8 secs Computing kpt #: 110 total cpu time spent up to now is 40.1 secs Computing kpt #: 111 total cpu time spent up to now is 40.5 secs Computing kpt #: 112 total cpu time spent up to now is 40.9 secs Computing kpt #: 113 total cpu time spent up to now is 41.2 secs Computing kpt #: 114 total cpu time spent up to now is 41.6 secs Computing kpt #: 115 total cpu time spent up to now is 41.9 secs Computing kpt #: 116 total cpu time spent up to now is 42.2 secs Computing kpt #: 117 total cpu time spent up to now is 42.5 secs Computing kpt #: 118 total cpu time spent up to now is 42.9 secs Computing kpt #: 119 total cpu time spent up to now is 43.2 secs Computing kpt #: 120 total cpu time spent up to now is 43.5 secs Computing kpt #: 121 total cpu time spent up to now is 43.8 secs Computing kpt #: 122 total cpu time spent up to now is 44.2 secs Computing kpt #: 123 total cpu time spent up to now is 44.5 secs Computing kpt #: 124 total cpu time spent up to now is 44.8 secs Computing kpt #: 125 total cpu time spent up to now is 45.1 secs Computing kpt #: 126 total cpu time spent up to now is 45.4 secs Computing kpt #: 127 total cpu time spent up to now is 45.7 secs Computing kpt #: 128 total cpu time spent up to now is 46.0 secs Computing kpt #: 129 total cpu time spent up to now is 46.3 secs Computing kpt #: 130 total cpu time spent up to now is 46.7 secs Computing kpt #: 131 total cpu time spent up to now is 47.2 secs Computing kpt #: 132 total cpu time spent up to now is 47.6 secs Computing kpt #: 133 total cpu time spent up to now is 48.0 secs Computing kpt #: 134 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 48.8 secs Computing kpt #: 135 total cpu time spent up to now is 49.1 secs Computing kpt #: 136 total cpu time spent up to now is 49.3 secs Computing kpt #: 137 total cpu time spent up to now is 49.6 secs Computing kpt #: 138 total cpu time spent up to now is 50.0 secs Computing kpt #: 139 total cpu time spent up to now is 50.3 secs Computing kpt #: 140 total cpu time spent up to now is 50.6 secs Computing kpt #: 141 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 51.4 secs Computing kpt #: 142 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 52.3 secs Computing kpt #: 143 total cpu time spent up to now is 52.7 secs Computing kpt #: 144 total cpu time spent up to now is 53.1 secs Computing kpt #: 145 total cpu time spent up to now is 53.4 secs Computing kpt #: 146 total cpu time spent up to now is 53.7 secs Computing kpt #: 147 total cpu time spent up to now is 54.0 secs Computing kpt #: 148 total cpu time spent up to now is 54.4 secs Computing kpt #: 149 total cpu time spent up to now is 54.8 secs Computing kpt #: 150 total cpu time spent up to now is 55.1 secs Computing kpt #: 151 total cpu time spent up to now is 55.4 secs Computing kpt #: 152 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 56.2 secs Computing kpt #: 153 total cpu time spent up to now is 56.5 secs Computing kpt #: 154 total cpu time spent up to now is 56.8 secs Computing kpt #: 155 total cpu time spent up to now is 57.2 secs Computing kpt #: 156 total cpu time spent up to now is 57.4 secs Computing kpt #: 157 total cpu time spent up to now is 57.6 secs Computing kpt #: 158 total cpu time spent up to now is 57.8 secs Computing kpt #: 159 total cpu time spent up to now is 58.5 secs Computing kpt #: 160 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 59.2 secs Computing kpt #: 161 total cpu time spent up to now is 59.9 secs Computing kpt #: 162 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 60.7 secs Computing kpt #: 163 total cpu time spent up to now is 61.1 secs Computing kpt #: 164 total cpu time spent up to now is 61.6 secs Computing kpt #: 165 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 62.3 secs Computing kpt #: 166 total cpu time spent up to now is 62.9 secs Computing kpt #: 167 total cpu time spent up to now is 63.3 secs Computing kpt #: 168 total cpu time spent up to now is 63.7 secs Computing kpt #: 169 total cpu time spent up to now is 64.0 secs Computing kpt #: 170 total cpu time spent up to now is 64.2 secs Computing kpt #: 171 total cpu time spent up to now is 64.4 secs Computing kpt #: 172 total cpu time spent up to now is 64.7 secs Computing kpt #: 173 total cpu time spent up to now is 64.9 secs Computing kpt #: 174 total cpu time spent up to now is 65.2 secs Computing kpt #: 175 total cpu time spent up to now is 65.5 secs Computing kpt #: 176 total cpu time spent up to now is 65.7 secs Computing kpt #: 177 total cpu time spent up to now is 66.1 secs Computing kpt #: 178 total cpu time spent up to now is 66.3 secs Computing kpt #: 179 total cpu time spent up to now is 66.6 secs Computing kpt #: 180 total cpu time spent up to now is 66.8 secs Computing kpt #: 181 total cpu time spent up to now is 67.2 secs Computing kpt #: 182 total cpu time spent up to now is 67.6 secs Computing kpt #: 183 total cpu time spent up to now is 67.9 secs Computing kpt #: 184 total cpu time spent up to now is 68.1 secs Computing kpt #: 185 total cpu time spent up to now is 68.4 secs Computing kpt #: 186 total cpu time spent up to now is 68.6 secs Computing kpt #: 187 total cpu time spent up to now is 69.0 secs Computing kpt #: 188 total cpu time spent up to now is 69.2 secs Computing kpt #: 189 total cpu time spent up to now is 69.5 secs Computing kpt #: 190 total cpu time spent up to now is 69.7 secs Computing kpt #: 191 total cpu time spent up to now is 70.0 secs Computing kpt #: 192 total cpu time spent up to now is 70.2 secs Computing kpt #: 193 total cpu time spent up to now is 70.4 secs Computing kpt #: 194 total cpu time spent up to now is 70.7 secs Computing kpt #: 195 total cpu time spent up to now is 70.9 secs Computing kpt #: 196 total cpu time spent up to now is 71.1 secs Computing kpt #: 197 total cpu time spent up to now is 71.4 secs Computing kpt #: 198 total cpu time spent up to now is 72.1 secs Computing kpt #: 199 total cpu time spent up to now is 72.4 secs Computing kpt #: 200 total cpu time spent up to now is 72.6 secs Computing kpt #: 201 total cpu time spent up to now is 72.9 secs Computing kpt #: 202 total cpu time spent up to now is 73.1 secs Computing kpt #: 203 total cpu time spent up to now is 73.3 secs Computing kpt #: 204 total cpu time spent up to now is 73.5 secs Computing kpt #: 205 total cpu time spent up to now is 73.8 secs Computing kpt #: 206 total cpu time spent up to now is 74.0 secs Computing kpt #: 207 total cpu time spent up to now is 74.3 secs Computing kpt #: 208 total cpu time spent up to now is 74.5 secs Computing kpt #: 209 total cpu time spent up to now is 74.8 secs Computing kpt #: 210 total cpu time spent up to now is 75.0 secs Computing kpt #: 211 total cpu time spent up to now is 75.4 secs Computing kpt #: 212 total cpu time spent up to now is 75.7 secs Computing kpt #: 213 total cpu time spent up to now is 75.9 secs Computing kpt #: 214 total cpu time spent up to now is 76.1 secs Computing kpt #: 215 total cpu time spent up to now is 76.5 secs Computing kpt #: 216 total cpu time spent up to now is 76.7 secs Computing kpt #: 217 total cpu time spent up to now is 76.9 secs Computing kpt #: 218 total cpu time spent up to now is 77.3 secs Computing kpt #: 219 total cpu time spent up to now is 77.5 secs Computing kpt #: 220 total cpu time spent up to now is 77.7 secs Computing kpt #: 221 total cpu time spent up to now is 78.0 secs Computing kpt #: 222 total cpu time spent up to now is 78.2 secs Computing kpt #: 223 total cpu time spent up to now is 78.4 secs Computing kpt #: 224 total cpu time spent up to now is 78.6 secs Computing kpt #: 225 total cpu time spent up to now is 78.9 secs Computing kpt #: 226 total cpu time spent up to now is 79.1 secs Computing kpt #: 227 total cpu time spent up to now is 79.4 secs Computing kpt #: 228 total cpu time spent up to now is 79.6 secs Computing kpt #: 229 total cpu time spent up to now is 79.8 secs Computing kpt #: 230 total cpu time spent up to now is 80.1 secs Computing kpt #: 231 total cpu time spent up to now is 80.4 secs Computing kpt #: 232 total cpu time spent up to now is 80.7 secs Computing kpt #: 233 total cpu time spent up to now is 81.1 secs Computing kpt #: 234 total cpu time spent up to now is 81.4 secs Computing kpt #: 235 total cpu time spent up to now is 81.9 secs Computing kpt #: 236 total cpu time spent up to now is 82.3 secs Computing kpt #: 237 total cpu time spent up to now is 82.7 secs Computing kpt #: 238 total cpu time spent up to now is 83.0 secs Computing kpt #: 239 total cpu time spent up to now is 83.4 secs Computing kpt #: 240 total cpu time spent up to now is 83.8 secs Computing kpt #: 241 total cpu time spent up to now is 84.1 secs Computing kpt #: 242 total cpu time spent up to now is 84.5 secs Computing kpt #: 243 total cpu time spent up to now is 84.9 secs Computing kpt #: 244 total cpu time spent up to now is 85.3 secs Computing kpt #: 245 total cpu time spent up to now is 85.6 secs Computing kpt #: 246 total cpu time spent up to now is 86.0 secs Computing kpt #: 247 total cpu time spent up to now is 86.4 secs Computing kpt #: 248 total cpu time spent up to now is 86.7 secs Computing kpt #: 249 total cpu time spent up to now is 87.0 secs Computing kpt #: 250 total cpu time spent up to now is 87.4 secs Computing kpt #: 251 total cpu time spent up to now is 87.7 secs Computing kpt #: 252 total cpu time spent up to now is 88.2 secs Computing kpt #: 253 total cpu time spent up to now is 88.7 secs Computing kpt #: 254 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 89.5 secs Computing kpt #: 255 total cpu time spent up to now is 89.9 secs Computing kpt #: 256 total cpu time spent up to now is 90.5 secs Computing kpt #: 257 total cpu time spent up to now is 91.0 secs Computing kpt #: 258 total cpu time spent up to now is 91.4 secs Computing kpt #: 259 total cpu time spent up to now is 91.8 secs Computing kpt #: 260 total cpu time spent up to now is 92.1 secs Computing kpt #: 261 total cpu time spent up to now is 92.3 secs Computing kpt #: 262 total cpu time spent up to now is 92.6 secs Computing kpt #: 263 total cpu time spent up to now is 92.8 secs Computing kpt #: 264 total cpu time spent up to now is 93.1 secs Computing kpt #: 265 total cpu time spent up to now is 93.3 secs Computing kpt #: 266 total cpu time spent up to now is 93.6 secs Computing kpt #: 267 total cpu time spent up to now is 94.0 secs Computing kpt #: 268 total cpu time spent up to now is 94.2 secs Computing kpt #: 269 total cpu time spent up to now is 94.5 secs Computing kpt #: 270 total cpu time spent up to now is 94.7 secs Computing kpt #: 271 total cpu time spent up to now is 95.0 secs Computing kpt #: 272 total cpu time spent up to now is 95.2 secs Computing kpt #: 273 total cpu time spent up to now is 95.4 secs Computing kpt #: 274 total cpu time spent up to now is 95.8 secs Computing kpt #: 275 total cpu time spent up to now is 96.2 secs Computing kpt #: 276 total cpu time spent up to now is 96.5 secs Computing kpt #: 277 total cpu time spent up to now is 96.8 secs Computing kpt #: 278 total cpu time spent up to now is 97.2 secs Computing kpt #: 279 total cpu time spent up to now is 97.5 secs Computing kpt #: 280 total cpu time spent up to now is 97.8 secs Computing kpt #: 281 total cpu time spent up to now is 98.2 secs Computing kpt #: 282 total cpu time spent up to now is 98.4 secs Computing kpt #: 283 total cpu time spent up to now is 98.7 secs Computing kpt #: 284 total cpu time spent up to now is 98.9 secs Computing kpt #: 285 total cpu time spent up to now is 99.1 secs Computing kpt #: 286 total cpu time spent up to now is 99.3 secs Computing kpt #: 287 total cpu time spent up to now is 99.6 secs Computing kpt #: 288 total cpu time spent up to now is 99.8 secs Computing kpt #: 289 total cpu time spent up to now is 100.0 secs Computing kpt #: 290 total cpu time spent up to now is 100.2 secs Computing kpt #: 291 total cpu time spent up to now is 100.5 secs Computing kpt #: 292 total cpu time spent up to now is 100.7 secs Computing kpt #: 293 total cpu time spent up to now is 100.9 secs Computing kpt #: 294 total cpu time spent up to now is 101.1 secs Computing kpt #: 295 total cpu time spent up to now is 101.4 secs Computing kpt #: 296 total cpu time spent up to now is 101.6 secs Computing kpt #: 297 total cpu time spent up to now is 101.9 secs Computing kpt #: 298 total cpu time spent up to now is 102.1 secs Computing kpt #: 299 total cpu time spent up to now is 102.4 secs Computing kpt #: 300 total cpu time spent up to now is 102.6 secs ethr = 3.13E-08, avg # of iterations = 33.9 total cpu time spent up to now is 102.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -22.0678 -22.0678 -8.5781 -8.5781 -8.5781 -8.5781 -8.2789 -8.2789 -6.0021 -6.0021 -5.1253 -5.1253 -5.1253 -5.1253 6.0644 6.0644 6.1648 6.1648 6.1648 6.1648 6.4338 6.4338 6.4338 6.4338 6.4497 6.4497 8.4822 8.4822 8.4822 8.4822 9.2559 9.2559 9.3793 9.3793 9.3793 9.3793 9.4652 9.4652 9.6306 9.6306 k = 0.0000 0.0128-0.0000 ( 2777 PWs) bands (ev): -22.0677 -22.0677 -8.5813 -8.5813 -8.5780 -8.5780 -8.2809 -8.2809 -5.9992 -5.9992 -5.1252 -5.1252 -5.1204 -5.1204 6.0630 6.0630 6.1627 6.1627 6.1639 6.1639 6.4308 6.4308 6.4319 6.4319 6.4473 6.4473 8.4837 8.4837 8.4863 8.4863 9.2529 9.2529 9.3802 9.3802 9.3826 9.3826 9.4666 9.4666 9.6256 9.6258 k = 0.0000 0.0256-0.0000 ( 2785 PWs) bands (ev): -22.0673 -22.0673 -8.5913 -8.5913 -8.5778 -8.5778 -8.2868 -8.2868 -5.9905 -5.9905 -5.1249 -5.1249 -5.1055 -5.1055 6.0588 6.0588 6.1565 6.1565 6.1613 6.1613 6.4217 6.4217 6.4264 6.4264 6.4406 6.4406 8.4883 8.4883 8.4988 8.4988 9.2441 9.2441 9.3830 9.3830 9.3920 9.3920 9.4709 9.4709 9.6117 9.6119 k = 0.0000 0.0385-0.0000 ( 2785 PWs) bands (ev): -22.0668 -22.0668 -8.6084 -8.6084 -8.5776 -8.5776 -8.2953 -8.2953 -5.9770 -5.9770 -5.1244 -5.1244 -5.0804 -5.0804 6.0515 6.0515 6.1467 6.1467 6.1571 6.1571 6.4059 6.4059 6.4173 6.4173 6.4304 6.4304 8.4960 8.4960 8.5191 8.5191 9.2296 9.2296 9.3872 9.3872 9.4057 9.4057 9.4781 9.4781 9.5916 9.5918 k = 0.0000 0.0513-0.0000 ( 2789 PWs) bands (ev): -22.0659 -22.0659 -8.6331 -8.6331 -8.5772 -8.5772 -8.3053 -8.3053 -5.9597 -5.9597 -5.1238 -5.1238 -5.0450 -5.0450 6.0407 6.0407 6.1338 6.1338 6.1511 6.1511 6.3836 6.3836 6.4048 6.4048 6.4172 6.4172 8.5067 8.5067 8.5469 8.5469 9.2086 9.2086 9.3924 9.3924 9.4211 9.4211 9.4878 9.4878 9.5700 9.5700 k = 0.0000 0.0641-0.0000 ( 2781 PWs) bands (ev): -22.0649 -22.0649 -8.6659 -8.6659 -8.5767 -8.5767 -8.3154 -8.3154 -5.9400 -5.9400 -5.1229 -5.1229 -4.9988 -4.9988 6.0261 6.0261 6.1186 6.1186 6.1436 6.1436 6.3555 6.3555 6.3890 6.3890 6.4011 6.4011 8.5203 8.5203 8.5815 8.5815 9.1794 9.1794 9.3982 9.3982 9.4332 9.4332 9.4995 9.4995 9.5538 9.5539 k = 0.0000 0.0769-0.0000 ( 2789 PWs) bands (ev): -22.0637 -22.0637 -8.7064 -8.7064 -8.5761 -8.5761 -8.3245 -8.3245 -5.9191 -5.9191 -5.1218 -5.1218 -4.9420 -4.9420 6.0071 6.0071 6.1022 6.1022 6.1345 6.1345 6.3223 6.3223 6.3702 6.3702 6.3823 6.3823 8.5368 8.5368 8.6222 8.6222 9.1395 9.1395 9.4043 9.4043 9.4343 9.4343 9.5121 9.5121 9.5535 9.5535 k = 0.0000 0.0897-0.0000 ( 2777 PWs) bands (ev): -22.0622 -22.0622 -8.7542 -8.7542 -8.5754 -8.5754 -8.3321 -8.3321 -5.8981 -5.8981 -5.1206 -5.1206 -4.8744 -4.8744 5.9834 5.9834 6.0852 6.0852 6.1239 6.1239 6.2848 6.2848 6.3487 6.3487 6.3608 6.3608 8.5562 8.5562 8.6683 8.6683 9.0867 9.0867 9.4105 9.4105 9.4235 9.4235 9.5241 9.5241 9.5721 9.5721 k = 0.0000 0.1026-0.0000 ( 2785 PWs) bands (ev): -22.0605 -22.0605 -8.8082 -8.8082 -8.5746 -8.5746 -8.3381 -8.3381 -5.8779 -5.8779 -5.1192 -5.1192 -4.7967 -4.7967 5.9550 5.9550 6.0680 6.0680 6.1119 6.1119 6.2438 6.2438 6.3248 6.3248 6.3370 6.3370 8.5782 8.5782 8.7189 8.7189 9.0201 9.0201 9.4085 9.4085 9.4169 9.4169 9.5346 9.5346 9.6033 9.6034 k = 0.0000 0.1154-0.0000 ( 2777 PWs) bands (ev): -22.0587 -22.0587 -8.8674 -8.8674 -8.5737 -8.5737 -8.3425 -8.3425 -5.8590 -5.8590 -5.1177 -5.1177 -4.7092 -4.7092 5.9225 5.9225 6.0509 6.0509 6.0985 6.0985 6.2000 6.2000 6.2987 6.2987 6.3111 6.3111 8.6027 8.6027 8.7735 8.7735 8.9398 8.9398 9.3942 9.3942 9.4235 9.4235 9.5430 9.5430 9.6421 9.6421 k = 0.0000 0.1282-0.0000 ( 2773 PWs) bands (ev): -22.0567 -22.0567 -8.9306 -8.9306 -8.5727 -8.5727 -8.3456 -8.3456 -5.8417 -5.8417 -5.1160 -5.1160 -4.6128 -4.6128 5.8865 5.8865 6.0335 6.0335 6.0839 6.0839 6.1539 6.1539 6.2707 6.2707 6.2835 6.2835 8.6293 8.6293 8.8313 8.8313 8.8473 8.8473 9.3823 9.3823 9.4304 9.4304 9.5493 9.5493 9.6858 9.6858 k = 0.0000 0.1410-0.0000 ( 2773 PWs) bands (ev): -22.0545 -22.0545 -8.9968 -8.9968 -8.5717 -8.5717 -8.3476 -8.3476 -5.8260 -5.8260 -5.1141 -5.1141 -4.5084 -4.5084 5.8477 5.8477 6.0159 6.0159 6.0681 6.0681 6.1063 6.1063 6.2413 6.2413 6.2543 6.2543 8.6554 8.6554 8.7467 8.7467 8.8916 8.8916 9.3726 9.3726 9.4375 9.4375 9.5539 9.5539 9.7334 9.7334 k = 0.0000 0.1538-0.0000 ( 2781 PWs) bands (ev): -22.0521 -22.0521 -9.0650 -9.0650 -8.5706 -8.5706 -8.3486 -8.3486 -5.8120 -5.8120 -5.1122 -5.1122 -4.3969 -4.3969 5.8067 5.8067 5.9980 5.9980 6.0500 6.0500 6.0587 6.0587 6.2106 6.2106 6.2240 6.2240 8.6189 8.6189 8.7012 8.7012 8.9538 8.9538 9.3650 9.3650 9.4451 9.4451 9.5572 9.5572 9.7839 9.7839 k = 0.0000 0.1667-0.0000 ( 2789 PWs) bands (ev): -22.0496 -22.0496 -9.1344 -9.1344 -8.5694 -8.5694 -8.3488 -8.3488 -5.7994 -5.7994 -5.1101 -5.1101 -4.2792 -4.2792 5.7640 5.7640 5.9796 5.9796 6.0070 6.0070 6.0346 6.0346 6.1790 6.1790 6.1927 6.1927 8.5010 8.5010 8.7307 8.7307 9.0173 9.0173 9.3588 9.3588 9.4530 9.4530 9.5596 9.5596 9.8369 9.8369 k = 0.0000 0.1795-0.0000 ( 2781 PWs) bands (ev): -22.0470 -22.0470 -9.2044 -9.2044 -8.5681 -8.5681 -8.3485 -8.3485 -5.7881 -5.7881 -5.1079 -5.1079 -4.1562 -4.1562 5.7202 5.7202 5.9573 5.9573 5.9608 5.9608 6.0160 6.0160 6.1467 6.1467 6.1608 6.1608 8.3721 8.3721 8.7661 8.7661 9.0817 9.0817 9.3538 9.3538 9.4614 9.4614 9.5613 9.5613 9.8919 9.8919 k = 0.0000 0.1923-0.0000 ( 2781 PWs) bands (ev): -22.0443 -22.0443 -9.2743 -9.2743 -8.5668 -8.5668 -8.3476 -8.3476 -5.7780 -5.7780 -5.1057 -5.1057 -4.0288 -4.0288 5.6758 5.6758 5.9075 5.9075 5.9416 5.9416 5.9969 5.9969 6.1140 6.1140 6.1285 6.1285 8.2363 8.2363 8.8039 8.8039 9.1462 9.1462 9.3497 9.3497 9.4704 9.4704 9.5624 9.5624 9.9484 9.9484 k = 0.0000 0.2051-0.0000 ( 2781 PWs) bands (ev): -22.0415 -22.0415 -9.3436 -9.3436 -8.5655 -8.5655 -8.3464 -8.3464 -5.7689 -5.7689 -5.1033 -5.1033 -3.8976 -3.8976 5.6311 5.6311 5.8581 5.8581 5.9221 5.9221 5.9774 5.9774 6.0812 6.0812 6.0961 6.0961 8.0951 8.0951 8.8434 8.8434 9.2102 9.2102 9.3462 9.3462 9.4803 9.4803 9.5632 9.5632 10.0061 10.0061 k = 0.0000 0.2179-0.0000 ( 2789 PWs) bands (ev): -22.0387 -22.0387 -9.4120 -9.4120 -8.5641 -8.5641 -8.3448 -8.3448 -5.7606 -5.7606 -5.1009 -5.1009 -3.7635 -3.7635 5.5864 5.5864 5.8093 5.8093 5.9024 5.9024 5.9575 5.9575 6.0484 6.0484 6.0638 6.0638 7.9494 7.9494 8.8845 8.8845 9.2728 9.2728 9.3434 9.3434 9.4914 9.4914 9.5638 9.5638 10.0646 10.0646 k = 0.0000 0.2308-0.0000 ( 2781 PWs) bands (ev): -22.0357 -22.0357 -9.4790 -9.4790 -8.5627 -8.5627 -8.3429 -8.3429 -5.7532 -5.7532 -5.0985 -5.0985 -3.6272 -3.6272 5.5421 5.5421 5.7615 5.7615 5.8826 5.8826 5.9373 5.9373 6.0159 6.0159 6.0318 6.0318 7.8002 7.8002 8.9268 8.9268 9.3328 9.3328 9.3410 9.3410 9.5047 9.5047 9.5641 9.5641 10.1235 10.1236 k = 0.0000 0.2436-0.0000 ( 2777 PWs) bands (ev): -22.0328 -22.0328 -9.5444 -9.5444 -8.5613 -8.5613 -8.3409 -8.3409 -5.7463 -5.7463 -5.0960 -5.0960 -3.4892 -3.4892 5.4986 5.4986 5.7147 5.7147 5.8627 5.8627 5.9169 5.9169 5.9839 5.9839 6.0003 6.0003 7.6483 7.6483 8.9701 8.9701 9.3390 9.3390 9.3878 9.3878 9.5222 9.5222 9.5644 9.5644 10.1825 10.1826 k = 0.0000 0.2564-0.0000 ( 2777 PWs) bands (ev): -22.0298 -22.0298 -9.6078 -9.6078 -8.5599 -8.5599 -8.3387 -8.3387 -5.7401 -5.7401 -5.0935 -5.0935 -3.3504 -3.3504 5.4560 5.4560 5.6693 5.6693 5.8429 5.8429 5.8965 5.8965 5.9526 5.9526 5.9695 5.9695 7.4945 7.4945 9.0140 9.0140 9.3373 9.3373 9.4334 9.4334 9.5475 9.5475 9.5649 9.5649 10.2413 10.2413 k = 0.0000 0.2692-0.0000 ( 2781 PWs) bands (ev): -22.0268 -22.0268 -9.6690 -9.6690 -8.5585 -8.5585 -8.3364 -8.3364 -5.7343 -5.7343 -5.0911 -5.0911 -3.2113 -3.2113 5.4146 5.4146 5.6254 5.6254 5.8232 5.8232 5.8761 5.8761 5.9221 5.9221 5.9396 5.9396 7.3398 7.3398 9.0583 9.0583 9.3360 9.3360 9.4660 9.4660 9.5640 9.5640 9.5857 9.5857 10.2994 10.2994 k = 0.0000 0.2821-0.0000 ( 2781 PWs) bands (ev): -22.0239 -22.0239 -9.7279 -9.7279 -8.5571 -8.5571 -8.3340 -8.3340 -5.7290 -5.7290 -5.0886 -5.0886 -3.0726 -3.0726 5.3746 5.3746 5.5831 5.5831 5.8038 5.8038 5.8559 5.8559 5.8927 5.8927 5.9108 5.9108 7.1850 7.1850 9.1026 9.1026 9.3349 9.3349 9.4873 9.4873 9.5644 9.5644 9.6319 9.6319 10.3566 10.3566 k = 0.0000 0.2949-0.0000 ( 2766 PWs) bands (ev): -22.0210 -22.0210 -9.7842 -9.7842 -8.5557 -8.5557 -8.3316 -8.3316 -5.7241 -5.7241 -5.0862 -5.0862 -2.9349 -2.9349 5.3362 5.3362 5.5426 5.5426 5.7848 5.7848 5.8360 5.8360 5.8644 5.8644 5.8832 5.8832 7.0308 7.0308 9.1466 9.1466 9.3343 9.3343 9.5022 9.5022 9.5647 9.5647 9.6826 9.6826 10.4126 10.4126 k = 0.0000 0.3077-0.0000 ( 2766 PWs) bands (ev): -22.0181 -22.0181 -9.8377 -9.8377 -8.5544 -8.5544 -8.3292 -8.3292 -5.7196 -5.7196 -5.0838 -5.0838 -2.7990 -2.7990 5.2997 5.2997 5.5040 5.5040 5.7662 5.7662 5.8163 5.8163 5.8373 5.8373 5.8571 5.8571 6.8782 6.8782 9.1898 9.1898 9.3341 9.3341 9.5137 9.5137 9.5650 9.5650 9.7341 9.7341 10.4671 10.4671 k = 0.0000 0.3205-0.0000 ( 2762 PWs) bands (ev): -22.0154 -22.0154 -9.8883 -9.8883 -8.5531 -8.5531 -8.3268 -8.3268 -5.7154 -5.7154 -5.0815 -5.0815 -2.6656 -2.6656 5.2652 5.2652 5.4675 5.4675 5.7481 5.7481 5.7969 5.7969 5.8117 5.8117 5.8325 5.8325 6.7281 6.7281 9.2315 9.2315 9.3350 9.3350 9.5232 9.5232 9.5655 9.5655 9.7848 9.7848 10.5197 10.5197 k = 0.0000 0.3333-0.0000 ( 2778 PWs) bands (ev): -22.0127 -22.0127 -9.9360 -9.9360 -8.5519 -8.5519 -8.3245 -8.3245 -5.7116 -5.7116 -5.0793 -5.0793 -2.5355 -2.5355 5.2329 5.2329 5.4331 5.4331 5.7306 5.7306 5.7779 5.7779 5.7876 5.7876 5.8098 5.8098 6.5812 6.5812 9.2698 9.2698 9.3381 9.3381 9.5312 9.5312 9.5663 9.5663 9.8336 9.8336 10.5701 10.5701 k = 0.0000 0.3462-0.0000 ( 2770 PWs) bands (ev): -22.0102 -22.0102 -9.9805 -9.9805 -8.5507 -8.5507 -8.3222 -8.3222 -5.7081 -5.7081 -5.0772 -5.0772 -2.4095 -2.4095 5.2029 5.2029 5.4009 5.4009 5.7138 5.7138 5.7593 5.7593 5.7652 5.7652 5.7890 5.7890 6.4387 6.4387 9.2997 9.2997 9.3483 9.3483 9.5380 9.5380 9.5676 9.5676 9.8800 9.8800 10.6182 10.6182 k = 0.0000 0.3590-0.0000 ( 2774 PWs) bands (ev): -22.0078 -22.0078 -10.0217 -10.0217 -8.5495 -8.5495 -8.3201 -8.3201 -5.7048 -5.7048 -5.0752 -5.0752 -2.2884 -2.2884 5.1755 5.1755 5.3710 5.3710 5.6978 5.6978 5.7413 5.7413 5.7444 5.7444 5.7702 5.7702 6.3014 6.3014 9.3140 9.3140 9.3725 9.3725 9.5433 9.5433 9.5696 9.5696 9.9237 9.9237 10.6635 10.6635 k = 0.0000 0.3718-0.0000 ( 2774 PWs) bands (ev): -22.0055 -22.0055 -10.0597 -10.0597 -8.5485 -8.5485 -8.3180 -8.3180 -5.7019 -5.7019 -5.0733 -5.0733 -2.1731 -2.1731 5.1507 5.1507 5.3435 5.3435 5.6826 5.6826 5.7240 5.7240 5.7255 5.7255 5.7532 5.7532 6.1703 6.1703 9.3187 9.3187 9.4044 9.4044 9.5473 9.5473 9.5723 9.5723 9.9644 9.9644 10.7059 10.7059 k = 0.0000 0.3846-0.0000 ( 2778 PWs) bands (ev): -22.0034 -22.0034 -10.0943 -10.0943 -8.5475 -8.5475 -8.3161 -8.3161 -5.6993 -5.6993 -5.0716 -5.0716 -2.0645 -2.0645 5.1288 5.1288 5.3184 5.3184 5.6684 5.6684 5.7078 5.7078 5.7082 5.7082 5.7380 5.7380 6.0465 6.0465 9.3203 9.3203 9.4369 9.4369 9.5500 9.5500 9.5757 9.5757 10.0018 10.0018 10.7451 10.7451 k = 0.0000 0.3974-0.0000 ( 2782 PWs) bands (ev): -22.0015 -22.0015 -10.1254 -10.1254 -8.5466 -8.5466 -8.3144 -8.3144 -5.6969 -5.6969 -5.0700 -5.0700 -1.9637 -1.9637 5.1098 5.1098 5.2959 5.2959 5.6552 5.6552 5.6927 5.6927 5.6928 5.6928 5.7246 5.7246 5.9312 5.9312 9.3210 9.3210 9.4678 9.4678 9.5518 9.5518 9.5795 9.5795 10.0357 10.0357 10.7809 10.7809 k = 0.0000 0.4103-0.0000 ( 2786 PWs) bands (ev): -21.9998 -21.9998 -10.1530 -10.1530 -8.5458 -8.5458 -8.3128 -8.3128 -5.6948 -5.6948 -5.0686 -5.0686 -1.8716 -1.8716 5.0939 5.0939 5.2758 5.2758 5.6431 5.6431 5.6783 5.6783 5.6793 5.6793 5.7127 5.7127 5.8258 5.8258 9.3213 9.3213 9.4961 9.4961 9.5529 9.5529 9.5833 9.5833 10.0661 10.0661 10.8130 10.8130 k = 0.0000 0.4231-0.0000 ( 2778 PWs) bands (ev): -21.9983 -21.9983 -10.1770 -10.1770 -8.5451 -8.5451 -8.3114 -8.3114 -5.6930 -5.6930 -5.0673 -5.0673 -1.7892 -1.7892 5.0811 5.0811 5.2584 5.2584 5.6324 5.6324 5.6628 5.6628 5.6674 5.6674 5.7025 5.7025 5.7338 5.7338 9.3214 9.3214 9.5214 9.5214 9.5536 9.5536 9.5869 9.5869 10.0926 10.0926 10.8412 10.8413 k = 0.0000 0.4359-0.0000 ( 2778 PWs) bands (ev): -21.9970 -21.9970 -10.1974 -10.1974 -8.5445 -8.5445 -8.3102 -8.3102 -5.6915 -5.6915 -5.0662 -5.0662 -1.7175 -1.7175 5.0715 5.0715 5.2436 5.2436 5.6231 5.6231 5.6272 5.6272 5.6571 5.6571 5.6750 5.6750 5.6938 5.6938 9.3215 9.3215 9.5434 9.5434 9.5541 9.5541 9.5901 9.5901 10.1153 10.1153 10.8655 10.8655 k = 0.0000 0.4487-0.0000 ( 2774 PWs) bands (ev): -21.9959 -21.9959 -10.2141 -10.2141 -8.5440 -8.5440 -8.3092 -8.3092 -5.6903 -5.6903 -5.0653 -5.0653 -1.6574 -1.6574 5.0648 5.0648 5.2314 5.2314 5.5638 5.5638 5.6153 5.6153 5.6487 5.6487 5.6585 5.6585 5.6867 5.6867 9.3215 9.3215 9.5544 9.5544 9.5617 9.5617 9.5928 9.5928 10.1340 10.1340 10.8855 10.8855 k = 0.0000 0.4615-0.0000 ( 2782 PWs) bands (ev): -21.9951 -21.9951 -10.2271 -10.2271 -8.5436 -8.5436 -8.3084 -8.3084 -5.6893 -5.6893 -5.0646 -5.0646 -1.6098 -1.6098 5.0608 5.0608 5.2219 5.2219 5.5073 5.5073 5.6092 5.6092 5.6420 5.6420 5.6506 5.6506 5.6811 5.6811 9.3214 9.3214 9.5545 9.5545 9.5761 9.5761 9.5950 9.5950 10.1486 10.1486 10.9012 10.9012 k = 0.0000 0.4744-0.0000 ( 2762 PWs) bands (ev): -21.9945 -21.9945 -10.2365 -10.2365 -8.5433 -8.5433 -8.3078 -8.3078 -5.6886 -5.6886 -5.0641 -5.0641 -1.5751 -1.5751 5.0588 5.0588 5.2151 5.2151 5.4649 5.4649 5.6048 5.6048 5.6373 5.6373 5.6457 5.6457 5.6771 5.6771 9.3214 9.3214 9.5547 9.5547 9.5866 9.5866 9.5966 9.5966 10.1591 10.1591 10.9125 10.9125 k = 0.0000 0.4872-0.0000 ( 2762 PWs) bands (ev): -21.9941 -21.9941 -10.2421 -10.2421 -8.5431 -8.5431 -8.3074 -8.3074 -5.6882 -5.6882 -5.0638 -5.0638 -1.5542 -1.5542 5.0581 5.0581 5.2110 5.2110 5.4386 5.4386 5.6021 5.6021 5.6344 5.6344 5.6429 5.6429 5.6748 5.6748 9.3214 9.3214 9.5547 9.5547 9.5929 9.5929 9.5976 9.5976 10.1654 10.1654 10.9193 10.9193 k = 0.0000 0.5000-0.0000 ( 2762 PWs) bands (ev): -21.9940 -21.9940 -10.2439 -10.2439 -8.5430 -8.5430 -8.3073 -8.3073 -5.6880 -5.6880 -5.0637 -5.0637 -1.5471 -1.5471 5.0580 5.0580 5.2097 5.2097 5.4296 5.4296 5.6012 5.6012 5.6334 5.6334 5.6419 5.6419 5.6740 5.6740 9.3214 9.3214 9.5547 9.5547 9.5950 9.5950 9.5979 9.5979 10.1675 10.1675 10.9216 10.9216 k = 0.0000 0.5000-0.0000 ( 2762 PWs) bands (ev): -21.9940 -21.9940 -10.2439 -10.2439 -8.5430 -8.5430 -8.3073 -8.3073 -5.6880 -5.6880 -5.0637 -5.0637 -1.5471 -1.5471 5.0580 5.0580 5.2097 5.2097 5.4296 5.4296 5.6012 5.6012 5.6334 5.6334 5.6419 5.6419 5.6740 5.6740 9.3214 9.3214 9.5547 9.5547 9.5950 9.5950 9.5979 9.5979 10.1675 10.1675 10.9216 10.9216 k = 0.0128 0.5000-0.0000 ( 2762 PWs) bands (ev): -21.9939 -21.9939 -10.2438 -10.2438 -8.5455 -8.5455 -8.3102 -8.3102 -5.6840 -5.6840 -5.0600 -5.0600 -1.5470 -1.5470 5.0501 5.0501 5.2028 5.2028 5.4294 5.4294 5.6063 5.6063 5.6385 5.6385 5.6455 5.6455 5.6736 5.6736 9.3183 9.3183 9.5519 9.5519 9.5960 9.5960 9.5997 9.5997 10.1673 10.1673 10.9202 10.9202 k = 0.0256 0.5000-0.0000 ( 2762 PWs) bands (ev): -21.9935 -21.9935 -10.2435 -10.2435 -8.5531 -8.5531 -8.3184 -8.3184 -5.6721 -5.6721 -5.0486 -5.0486 -1.5466 -1.5466 5.0244 5.0244 5.1894 5.1894 5.4285 5.4285 5.6086 5.6086 5.6389 5.6389 5.6728 5.6728 5.6787 5.6787 9.3085 9.3085 9.5436 9.5436 9.5990 9.5990 9.6056 9.6056 10.1668 10.1668 10.9156 10.9157 k = 0.0385 0.5000-0.0000 ( 2764 PWs) bands (ev): -21.9930 -21.9930 -10.2430 -10.2430 -8.5667 -8.5667 -8.3305 -8.3305 -5.6536 -5.6536 -5.0291 -5.0291 -1.5459 -1.5459 4.9795 4.9795 5.1801 5.1801 5.4272 5.4272 5.6044 5.6044 5.6363 5.6363 5.6723 5.6723 5.7337 5.7337 9.2905 9.2905 9.5310 9.5310 9.6042 9.6042 9.6159 9.6159 10.1659 10.1659 10.9071 10.9071 k = 0.0513 0.5000-0.0000 ( 2768 PWs) bands (ev): -21.9922 -21.9922 -10.2423 -10.2423 -8.5872 -8.5872 -8.3449 -8.3449 -5.6300 -5.6300 -5.0005 -5.0005 -1.5449 -1.5449 4.9194 4.9194 5.1780 5.1780 5.4252 5.4252 5.5967 5.5967 5.6311 5.6311 5.6728 5.6728 5.7990 5.7990 9.2621 9.2621 9.5165 9.5165 9.6113 9.6113 9.6306 9.6306 10.1647 10.1647 10.8935 10.8936 k = 0.0641 0.5000-0.0000 ( 2772 PWs) bands (ev): -21.9912 -21.9912 -10.2414 -10.2414 -8.6158 -8.6158 -8.3593 -8.3593 -5.6034 -5.6034 -4.9620 -4.9620 -1.5436 -1.5436 4.8501 4.8501 5.1817 5.1817 5.4229 5.4229 5.5863 5.5863 5.6232 5.6232 5.6747 5.6747 5.8694 5.8694 9.2212 9.2212 9.5026 9.5026 9.6205 9.6205 9.6496 9.6496 10.1634 10.1634 10.8745 10.8745 k = 0.0769 0.5000-0.0000 ( 2776 PWs) bands (ev): -21.9900 -21.9900 -10.2403 -10.2403 -8.6527 -8.6527 -8.3725 -8.3725 -5.5758 -5.5758 -4.9126 -4.9126 -1.5421 -1.5421 4.7755 4.7755 5.1894 5.1894 5.4201 5.4201 5.5736 5.5736 5.6125 5.6125 5.6780 5.6780 5.9421 5.9421 9.1666 9.1666 9.4911 9.4911 9.6316 9.6316 9.6725 9.6725 10.1618 10.1618 10.8501 10.8501 k = 0.0897 0.5000-0.0000 ( 2776 PWs) bands (ev): -21.9886 -21.9886 -10.2390 -10.2390 -8.6977 -8.6977 -8.3835 -8.3835 -5.5489 -5.5489 -4.8518 -4.8518 -1.5403 -1.5403 4.6982 4.6982 5.2001 5.2001 5.4171 5.4171 5.5589 5.5589 5.5994 5.5994 5.6824 5.6824 6.0155 6.0155 9.0984 9.0984 9.4825 9.4825 9.6445 9.6445 9.6992 9.6992 10.1602 10.1602 10.8209 10.8209 k = 0.1026 0.5000-0.0000 ( 2768 PWs) bands (ev): -21.9870 -21.9870 -10.2376 -10.2376 -8.7496 -8.7496 -8.3923 -8.3923 -5.5239 -5.5239 -4.7796 -4.7796 -1.5382 -1.5382 4.6195 4.6195 5.2134 5.2134 5.4137 5.4137 5.5423 5.5423 5.5841 5.5841 5.6877 5.6877 6.0887 6.0887 9.0175 9.0175 9.4766 9.4766 9.6592 9.6592 9.7294 9.7294 10.1587 10.1587 10.7877 10.7877 k = 0.1154 0.5000-0.0000 ( 2774 PWs) bands (ev): -21.9852 -21.9852 -10.2360 -10.2360 -8.8073 -8.8073 -8.3992 -8.3992 -5.5015 -5.5015 -4.6965 -4.6965 -1.5358 -1.5358 4.5403 4.5403 5.2288 5.2288 5.4102 5.4102 5.5241 5.5241 5.5668 5.5668 5.6937 5.6937 6.1608 6.1608 8.9251 8.9251 9.4727 9.4727 9.6755 9.6755 9.7628 9.7628 10.1575 10.1575 10.7510 10.7510 k = 0.1282 0.5000-0.0000 ( 2774 PWs) bands (ev): -21.9832 -21.9832 -10.2342 -10.2342 -8.8693 -8.8693 -8.4047 -8.4047 -5.4818 -5.4818 -4.6033 -4.6033 -1.5332 -1.5332 4.4612 4.4612 5.2462 5.2462 5.4066 5.4066 5.5044 5.5044 5.5478 5.5478 5.7002 5.7002 6.2314 6.2314 8.8225 8.8225 9.4705 9.4705 9.6933 9.6933 9.7991 9.7991 10.1566 10.1566 10.7115 10.7115 k = 0.1410 0.5000-0.0000 ( 2770 PWs) bands (ev): -21.9811 -21.9811 -10.2323 -10.2323 -8.9344 -8.9344 -8.4090 -8.4090 -5.4647 -5.4647 -4.5011 -4.5011 -1.5302 -1.5302 4.3828 4.3828 5.2652 5.2652 5.4028 5.4028 5.4834 5.4834 5.5273 5.5273 5.7072 5.7072 6.3002 6.3002 8.7106 8.7106 9.4694 9.4694 9.7123 9.7123 9.8379 9.8379 10.1566 10.1566 10.6697 10.6697 k = 0.1538 0.5000-0.0000 ( 2766 PWs) bands (ev): -21.9789 -21.9789 -10.2303 -10.2303 -9.0017 -9.0017 -8.4125 -8.4125 -5.4498 -5.4498 -4.3911 -4.3911 -1.5270 -1.5270 4.3053 4.3053 5.2859 5.2859 5.3989 5.3989 5.4613 5.4613 5.5055 5.5055 5.7144 5.7144 6.3667 6.3667 8.5906 8.5906 9.4693 9.4693 9.7321 9.7321 9.8788 9.8788 10.1575 10.1575 10.6260 10.6260 k = 0.1667 0.5000-0.0000 ( 2762 PWs) bands (ev): -21.9765 -21.9765 -10.2282 -10.2282 -9.0702 -9.0702 -8.4154 -8.4154 -5.4368 -5.4368 -4.2746 -4.2746 -1.5236 -1.5236 4.2291 4.2291 5.3079 5.3079 5.3949 5.3949 5.4385 5.4385 5.4827 5.4827 5.7220 5.7220 6.4308 6.4308 8.4635 8.4635 9.4698 9.4698 9.7526 9.7526 9.9213 9.9213 10.1600 10.1600 10.5810 10.5810 k = 0.1795 0.5000-0.0000 ( 2766 PWs) bands (ev): -21.9740 -21.9740 -10.2260 -10.2260 -9.1393 -9.1393 -8.4178 -8.4178 -5.4254 -5.4254 -4.1525 -4.1525 -1.5198 -1.5198 4.1544 4.1544 5.3311 5.3311 5.3905 5.3905 5.4153 5.4153 5.4589 5.4589 5.7296 5.7296 6.4922 6.4922 8.3302 8.3302 9.4709 9.4709 9.7732 9.7732 9.9648 9.9648 10.1647 10.1648 10.5350 10.5350 k = 0.1923 0.5000-0.0000 ( 2762 PWs) bands (ev): -21.9713 -21.9713 -10.2238 -10.2238 -9.2083 -9.2083 -8.4198 -8.4198 -5.4154 -5.4154 -4.0258 -4.0258 -1.5157 -1.5157 4.0813 4.0813 5.3550 5.3550 5.3835 5.3835 5.3943 5.3943 5.4349 5.4349 5.7374 5.7374 6.5508 6.5508 8.1915 8.1915 9.4724 9.4724 9.7933 9.7933 10.0082 10.0082 10.1726 10.1726 10.4887 10.4887 k = 0.2051 0.5000-0.0000 ( 2762 PWs) bands (ev): -21.9686 -21.9686 -10.2215 -10.2215 -9.2768 -9.2768 -8.4215 -8.4215 -5.4063 -5.4063 -3.8955 -3.8955 -1.5113 -1.5113 4.0101 4.0101 5.3638 5.3638 5.3770 5.3770 5.3859 5.3859 5.4127 5.4127 5.7452 5.7452 6.6065 6.6065 8.0484 8.0484 9.4742 9.4742 9.8126 9.8126 10.0500 10.0500 10.1851 10.1851 10.4424 10.4424 k = 0.2179 0.5000-0.0000 ( 2764 PWs) bands (ev): -21.9659 -21.9659 -10.2192 -10.2192 -9.3442 -9.3442 -8.4230 -8.4230 -5.3981 -5.3981 -3.7625 -3.7625 -1.5066 -1.5066 3.9409 3.9409 5.3397 5.3397 5.3755 5.3755 5.3820 5.3820 5.4143 5.4143 5.7530 5.7530 6.6592 6.6592 7.9016 7.9016 9.4763 9.4763 9.8302 9.8302 10.0881 10.0881 10.2043 10.2043 10.3969 10.3969 k = 0.2308 0.5000-0.0000 ( 2768 PWs) bands (ev): -21.9631 -21.9631 -10.2169 -10.2169 -9.4103 -9.4103 -8.4244 -8.4244 -5.3906 -5.3906 -3.6274 -3.6274 -1.5016 -1.5016 3.8739 3.8739 5.3152 5.3152 5.3531 5.3531 5.3770 5.3770 5.4387 5.4387 5.7607 5.7607 6.7088 6.7088 7.7520 7.7520 9.4786 9.4786 9.8459 9.8459 10.1197 10.1197 10.2322 10.2322 10.3532 10.3532 k = 0.2436 0.5000-0.0000 ( 2768 PWs) bands (ev): -21.9602 -21.9602 -10.2146 -10.2146 -9.4746 -9.4746 -8.4256 -8.4256 -5.3837 -5.3837 -3.4910 -3.4910 -1.4961 -1.4961 3.8092 3.8092 5.2908 5.2908 5.3277 5.3277 5.3727 5.3727 5.4658 5.4658 5.7684 5.7684 6.7553 6.7553 7.6004 7.6004 9.4810 9.4810 9.8590 9.8590 10.1432 10.1432 10.2685 10.2685 10.3132 10.3132 k = 0.2564 0.5000-0.0000 ( 2762 PWs) bands (ev): -21.9574 -21.9574 -10.2124 -10.2124 -9.5370 -9.5370 -8.4266 -8.4266 -5.3773 -5.3773 -3.3540 -3.3540 -1.4902 -1.4902 3.7469 3.7469 5.2666 5.2666 5.3020 5.3020 5.3684 5.3684 5.4936 5.4936 5.7759 5.7759 6.7986 6.7986 7.4478 7.4478 9.4836 9.4836 9.8695 9.8695 10.1561 10.1561 10.2820 10.2820 10.3107 10.3107 k = 0.2692 0.5000-0.0000 ( 2762 PWs) bands (ev): -21.9545 -21.9545 -10.2104 -10.2104 -9.5970 -9.5970 -8.4276 -8.4276 -5.3714 -5.3714 -3.2173 -3.2173 -1.4837 -1.4837 3.6872 3.6872 5.2428 5.2428 5.2763 5.2763 5.3638 5.3638 5.5218 5.5218 5.7832 5.7832 6.8389 6.8389 7.2950 7.2950 9.4862 9.4862 9.8774 9.8774 10.1514 10.1514 10.2689 10.2689 10.3561 10.3561 k = 0.2821 0.5000-0.0000 ( 2758 PWs) bands (ev): -21.9517 -21.9517 -10.2084 -10.2084 -9.6546 -9.6546 -8.4285 -8.4285 -5.3658 -5.3658 -3.0816 -3.0816 -1.4766 -1.4766 3.6301 3.6301 5.2196 5.2196 5.2510 5.2510 5.3589 5.3589 5.5501 5.5501 5.7903 5.7903 6.8761 6.8761 7.1429 7.1429 9.4889 9.4889 9.8828 9.8828 10.1276 10.1276 10.2767 10.2767 10.4029 10.4029 k = 0.2949 0.5000-0.0000 ( 2762 PWs) bands (ev): -21.9489 -21.9489 -10.2067 -10.2067 -9.7095 -9.7095 -8.4293 -8.4293 -5.3606 -5.3606 -2.9476 -2.9476 -1.4689 -1.4689 3.5757 3.5757 5.1971 5.1971 5.2262 5.2262 5.3535 5.3535 5.5782 5.5782 5.7972 5.7972 6.9098 6.9098 6.9930 6.9930 9.4915 9.4915 9.8861 9.8861 10.0944 10.0944 10.2963 10.2963 10.4499 10.4500 k = 0.3077 0.5000-0.0000 ( 2758 PWs) bands (ev): -21.9461 -21.9461 -10.2051 -10.2051 -9.7615 -9.7615 -8.4301 -8.4301 -5.3558 -5.3558 -2.8163 -2.8163 -1.4602 -1.4602 3.5242 3.5242 5.1754 5.1754 5.2022 5.2022 5.3474 5.3474 5.6060 5.6060 5.8038 5.8038 6.8434 6.8434 6.9432 6.9432 9.4942 9.4942 9.8876 9.8876 10.0583 10.0583 10.3212 10.3212 10.4965 10.4965 k = 0.3205 0.5000-0.0000 ( 2756 PWs) bands (ev): -21.9435 -21.9435 -10.2039 -10.2039 -9.8104 -9.8104 -8.4308 -8.4308 -5.3512 -5.3512 -2.6886 -2.6886 -1.4504 -1.4504 3.4756 3.4756 5.1547 5.1547 5.1790 5.1790 5.3404 5.3404 5.6331 5.6331 5.8101 5.8101 6.6998 6.6998 6.9715 6.9715 9.4968 9.4968 9.8876 9.8876 10.0222 10.0222 10.3483 10.3483 10.5419 10.5419 k = 0.3333 0.5000-0.0000 ( 2764 PWs) bands (ev): -21.9409 -21.9409 -10.2031 -10.2031 -9.8560 -9.8560 -8.4314 -8.4314 -5.3470 -5.3470 -2.5655 -2.5655 -1.4393 -1.4393 3.4300 3.4300 5.1350 5.1350 5.1568 5.1568 5.3322 5.3322 5.6595 5.6595 5.8162 5.8162 6.5608 6.5608 6.9975 6.9975 9.4993 9.4993 9.8866 9.8866 9.9871 9.9871 10.3764 10.3764 10.5857 10.5857 k = 0.3462 0.5000-0.0000 ( 2758 PWs) bands (ev): -21.9385 -21.9385 -10.2027 -10.2027 -9.8982 -9.8982 -8.4320 -8.4320 -5.3430 -5.3430 -2.4481 -2.4481 -1.4267 -1.4267 3.3875 3.3875 5.1163 5.1163 5.1357 5.1357 5.3225 5.3225 5.6849 5.6849 5.8219 5.8219 6.4279 6.4279 7.0210 7.0210 9.5018 9.5018 9.8846 9.8846 9.9536 9.9536 10.4045 10.4045 10.6277 10.6277 k = 0.3590 0.5000-0.0000 ( 2754 PWs) bands (ev): -21.9362 -21.9362 -10.2029 -10.2029 -9.9367 -9.9367 -8.4325 -8.4325 -5.3394 -5.3394 -2.3377 -2.3377 -1.4120 -1.4120 3.3481 3.3481 5.0989 5.0989 5.1159 5.1159 5.3108 5.3108 5.7090 5.7090 5.8272 5.8272 6.3027 6.3027 7.0422 7.0422 9.5042 9.5042 9.8820 9.8820 9.9222 9.9222 10.4321 10.4321 10.6673 10.6673 k = 0.3718 0.5000-0.0000 ( 2758 PWs) bands (ev): -21.9340 -21.9340 -10.2038 -10.2038 -9.9714 -9.9714 -8.4330 -8.4330 -5.3360 -5.3360 -2.2355 -2.2355 -1.3951 -1.3951 3.3119 3.3119 5.0827 5.0827 5.0975 5.0975 5.2967 5.2967 5.7318 5.7318 5.8322 5.8322 6.1866 6.1866 7.0610 7.0610 9.5064 9.5064 9.8784 9.8784 9.8935 9.8935 10.4587 10.4587 10.7043 10.7043 k = 0.3846 0.5000-0.0000 ( 2758 PWs) bands (ev): -21.9320 -21.9320 -10.2056 -10.2056 -10.0020 -10.0020 -8.4334 -8.4334 -5.3330 -5.3330 -2.1428 -2.1428 -1.3755 -1.3755 3.2790 3.2790 5.0678 5.0678 5.0805 5.0805 5.2797 5.2797 5.7529 5.7529 5.8369 5.8369 6.0812 6.0812 7.0777 7.0777 9.5084 9.5084 9.8639 9.8639 9.8779 9.8779 10.4838 10.4838 10.7383 10.7383 k = 0.3974 0.5000-0.0000 ( 2750 PWs) bands (ev): -21.9302 -21.9302 -10.2083 -10.2083 -10.0284 -10.0284 -8.4338 -8.4338 -5.3303 -5.3303 -2.0607 -2.0607 -1.3533 -1.3533 3.2495 3.2495 5.0543 5.0543 5.0652 5.0652 5.2594 5.2594 5.7720 5.7720 5.8412 5.8412 5.9880 5.9880 7.0923 7.0923 9.5103 9.5103 9.8402 9.8402 9.8740 9.8740 10.5072 10.5072 10.7689 10.7689 k = 0.4103 0.5000-0.0000 ( 2750 PWs) bands (ev): -21.9285 -21.9285 -10.2120 -10.2120 -10.0505 -10.0505 -8.4342 -8.4342 -5.3278 -5.3278 -1.9901 -1.9901 -1.3285 -1.3285 3.2233 3.2233 5.0422 5.0422 5.0515 5.0515 5.2359 5.2359 5.7888 5.7888 5.8453 5.8453 5.9082 5.9082 7.1049 7.1049 9.5120 9.5120 9.8185 9.8185 9.8708 9.8708 10.5285 10.5285 10.7959 10.7959 k = 0.4231 0.5000-0.0000 ( 2748 PWs) bands (ev): -21.9270 -21.9270 -10.2165 -10.2165 -10.0683 -10.0683 -8.4345 -8.4345 -5.3257 -5.3257 -1.9312 -1.9312 -1.3020 -1.3020 3.2005 3.2005 5.0315 5.0315 5.0395 5.0395 5.2097 5.2097 5.8014 5.8014 5.8441 5.8441 5.8492 5.8492 7.1156 7.1156 9.5136 9.5136 9.7994 9.7994 9.8679 9.8679 10.5474 10.5474 10.8188 10.8188 k = 0.4359 0.5000-0.0000 ( 2750 PWs) bands (ev): -21.9258 -21.9258 -10.2217 -10.2217 -10.0822 -10.0822 -8.4347 -8.4347 -5.3239 -5.3239 -1.8839 -1.8839 -1.2750 -1.2750 3.1811 3.1811 5.0223 5.0223 5.0294 5.0294 5.1822 5.1822 5.7830 5.7830 5.8220 5.8220 5.8528 5.8528 7.1245 7.1245 9.5149 9.5149 9.7830 9.7830 9.8653 9.8653 10.5638 10.5638 10.8372 10.8372 k = 0.4487 0.5000-0.0000 ( 2742 PWs) bands (ev): -21.9248 -21.9248 -10.2270 -10.2270 -10.0924 -10.0924 -8.4349 -8.4349 -5.3224 -5.3224 -1.8472 -1.8472 -1.2492 -1.2492 3.1652 3.1652 5.0146 5.0146 5.0212 5.0212 5.1552 5.1552 5.7448 5.7448 5.8295 5.8295 5.8564 5.8564 7.1317 7.1317 9.5159 9.5159 9.7696 9.7696 9.8630 9.8630 10.5774 10.5774 10.8511 10.8511 k = 0.4615 0.5000-0.0000 ( 2736 PWs) bands (ev): -21.9239 -21.9239 -10.2319 -10.2319 -10.0997 -10.0997 -8.4351 -8.4351 -5.3213 -5.3213 -1.8203 -1.8203 -1.2266 -1.2266 3.1529 3.1529 5.0085 5.0085 5.0148 5.0148 5.1311 5.1311 5.7159 5.7159 5.8361 5.8361 5.8599 5.8599 7.1373 7.1373 9.5168 9.5168 9.7591 9.7591 9.8612 9.8612 10.5881 10.5881 10.8607 10.8608 k = 0.4744 0.5000-0.0000 ( 2748 PWs) bands (ev): -21.9234 -21.9234 -10.2358 -10.2358 -10.1045 -10.1045 -8.4352 -8.4352 -5.3205 -5.3205 -1.8019 -1.8019 -1.2090 -1.2090 3.1440 3.1440 5.0040 5.0040 5.0103 5.0103 5.1121 5.1121 5.6963 5.6963 5.8405 5.8405 5.8629 5.8629 7.1412 7.1412 9.5174 9.5174 9.7515 9.7515 9.8599 9.8599 10.5959 10.5959 10.8667 10.8667 k = 0.4872 0.5000-0.0000 ( 2752 PWs) bands (ev): -21.9230 -21.9230 -10.2384 -10.2384 -10.1072 -10.1072 -8.4353 -8.4353 -5.3200 -5.3200 -1.7913 -1.7913 -1.1979 -1.1979 3.1387 3.1387 5.0013 5.0013 5.0076 5.0076 5.1000 5.1000 5.6850 5.6850 5.8429 5.8429 5.8650 5.8650 7.1435 7.1435 9.5178 9.5178 9.7470 9.7470 9.8591 9.8591 10.6006 10.6006 10.8699 10.8699 k = 0.5000 0.5000-0.0000 ( 2752 PWs) bands (ev): -21.9229 -21.9229 -10.2392 -10.2392 -10.1080 -10.1080 -8.4353 -8.4353 -5.3198 -5.3198 -1.7878 -1.7878 -1.1940 -1.1940 3.1369 3.1369 5.0004 5.0004 5.0067 5.0067 5.0958 5.0958 5.6813 5.6813 5.8436 5.8436 5.8658 5.8658 7.1443 7.1443 9.5179 9.5179 9.7455 9.7455 9.8588 9.8588 10.6021 10.6021 10.8709 10.8709 k = 0.5000 0.5000-0.0000 ( 2752 PWs) bands (ev): -21.9229 -21.9229 -10.2392 -10.2392 -10.1080 -10.1080 -8.4353 -8.4353 -5.3198 -5.3198 -1.7878 -1.7878 -1.1940 -1.1940 3.1369 3.1369 5.0004 5.0004 5.0067 5.0067 5.0958 5.0958 5.6813 5.6813 5.8436 5.8436 5.8658 5.8658 7.1443 7.1443 9.5179 9.5179 9.7455 9.7455 9.8588 9.8588 10.6021 10.6021 10.8709 10.8709 k = 0.4909 0.4909-0.0000 ( 2752 PWs) bands (ev): -21.9230 -21.9230 -10.2383 -10.2383 -10.1072 -10.1072 -8.4353 -8.4353 -5.3200 -5.3200 -1.7913 -1.7913 -1.1979 -1.1979 3.1387 3.1387 5.0013 5.0013 5.0076 5.0076 5.1001 5.1001 5.6850 5.6850 5.8429 5.8429 5.8650 5.8650 7.1435 7.1435 9.5178 9.5178 9.7470 9.7470 9.8591 9.8591 10.6005 10.6005 10.8699 10.8699 k = 0.4818 0.4818-0.0000 ( 2744 PWs) bands (ev): -21.9234 -21.9234 -10.2357 -10.2357 -10.1046 -10.1046 -8.4352 -8.4352 -5.3205 -5.3205 -1.8017 -1.8017 -1.2095 -1.2095 3.1440 3.1440 5.0041 5.0041 5.0103 5.0103 5.1127 5.1127 5.6960 5.6960 5.8400 5.8400 5.8633 5.8633 7.1412 7.1412 9.5174 9.5174 9.7512 9.7512 9.8603 9.8603 10.5958 10.5958 10.8669 10.8669 k = 0.4727 0.4727-0.0000 ( 2736 PWs) bands (ev): -21.9239 -21.9239 -10.2313 -10.2313 -10.1002 -10.1002 -8.4351 -8.4351 -5.3213 -5.3213 -1.8190 -1.8190 -1.2287 -1.2287 3.1529 3.1529 5.0086 5.0086 5.0148 5.0148 5.1336 5.1336 5.7141 5.7141 5.8343 5.8343 5.8618 5.8618 7.1373 7.1373 9.5168 9.5168 9.7571 9.7571 9.8631 9.8631 10.5880 10.5880 10.8620 10.8620 k = 0.4636 0.4636-0.0000 ( 2744 PWs) bands (ev): -21.9248 -21.9248 -10.2251 -10.2251 -10.0942 -10.0942 -8.4349 -8.4349 -5.3224 -5.3224 -1.8429 -1.8429 -1.2554 -1.2554 3.1654 3.1654 5.0148 5.0148 5.0212 5.0212 5.1627 5.1627 5.7390 5.7390 5.8251 5.8251 5.8614 5.8614 7.1319 7.1319 9.5159 9.5159 9.7630 9.7630 9.8690 9.8690 10.5771 10.5771 10.8550 10.8550 k = 0.4545 0.4545-0.0000 ( 2754 PWs) bands (ev): -21.9258 -21.9258 -10.2171 -10.2171 -10.0864 -10.0864 -8.4348 -8.4348 -5.3239 -5.3239 -1.8734 -1.8734 -1.2892 -1.2892 3.1813 3.1813 5.0227 5.0227 5.0295 5.0295 5.1996 5.1996 5.7693 5.7693 5.8139 5.8139 5.8622 5.8622 7.1250 7.1250 9.5148 9.5148 9.7669 9.7669 9.8798 9.8798 10.5631 10.5631 10.8461 10.8461 k = 0.4455 0.4455-0.0000 ( 2754 PWs) bands (ev): -21.9271 -21.9271 -10.2074 -10.2074 -10.0769 -10.0769 -8.4345 -8.4345 -5.3258 -5.3258 -1.9103 -1.9103 -1.3300 -1.3300 3.2008 3.2008 5.0322 5.0322 5.0396 5.0396 5.2440 5.2440 5.7871 5.7871 5.8182 5.8182 5.8648 5.8648 7.1166 7.1166 9.5135 9.5135 9.7672 9.7672 9.8965 9.8965 10.5461 10.5461 10.8352 10.8352 k = 0.4364 0.4364-0.0000 ( 2754 PWs) bands (ev): -21.9286 -21.9286 -10.1959 -10.1959 -10.0657 -10.0657 -8.4343 -8.4343 -5.3279 -5.3279 -1.9532 -1.9532 -1.3773 -1.3773 3.2236 3.2236 5.0433 5.0433 5.0516 5.0516 5.2954 5.2954 5.7728 5.7728 5.8521 5.8521 5.8746 5.8746 7.1068 7.1068 9.5119 9.5119 9.7636 9.7636 9.9191 9.9191 10.5263 10.5263 10.8222 10.8222 k = 0.4273 0.4273-0.0000 ( 2754 PWs) bands (ev): -21.9303 -21.9303 -10.1827 -10.1827 -10.0528 -10.0528 -8.4340 -8.4340 -5.3303 -5.3303 -2.0019 -2.0019 -1.4309 -1.4309 3.2499 3.2499 5.0560 5.0560 5.0654 5.0654 5.3532 5.3532 5.7529 5.7529 5.8650 5.8650 5.9164 5.9164 7.0955 7.0955 9.5101 9.5101 9.7566 9.7566 9.9464 9.9464 10.5036 10.5036 10.8073 10.8073 k = 0.4182 0.4182-0.0000 ( 2754 PWs) bands (ev): -21.9323 -21.9323 -10.1677 -10.1677 -10.0382 -10.0382 -8.4337 -8.4337 -5.3331 -5.3331 -2.0561 -2.0561 -1.4904 -1.4904 3.2796 3.2796 5.0702 5.0702 5.0810 5.0810 5.4168 5.4168 5.7309 5.7309 5.8707 5.8707 5.9730 5.9730 7.0830 7.0830 9.5081 9.5081 9.7468 9.7468 9.9774 9.9774 10.4783 10.4783 10.7904 10.7904 k = 0.4091 0.4091-0.0000 ( 2758 PWs) bands (ev): -21.9344 -21.9344 -10.1511 -10.1511 -10.0219 -10.0219 -8.4334 -8.4334 -5.3362 -5.3362 -2.1154 -2.1154 -1.5553 -1.5553 3.3126 3.3126 5.0860 5.0860 5.0982 5.0982 5.4852 5.4852 5.7076 5.7076 5.8772 5.8772 6.0363 6.0363 7.0692 7.0692 9.5059 9.5059 9.7347 9.7347 10.0109 10.0109 10.4503 10.4503 10.7716 10.7716 k = 0.4000 0.4000-0.0000 ( 2752 PWs) bands (ev): -21.9367 -21.9367 -10.1327 -10.1327 -10.0040 -10.0040 -8.4332 -8.4332 -5.3395 -5.3395 -2.1795 -2.1795 -1.6252 -1.6252 3.3489 3.3489 5.1033 5.1033 5.1171 5.1171 5.5567 5.5567 5.6839 5.6839 5.8861 5.8861 6.1051 6.1051 7.0541 7.0541 9.5034 9.5034 9.7206 9.7206 10.0458 10.0458 10.4201 10.4201 10.7508 10.7509 k = 0.3909 0.3909-0.0000 ( 2748 PWs) bands (ev): -21.9393 -21.9393 -10.1126 -10.1126 -9.9843 -9.9843 -8.4329 -8.4329 -5.3432 -5.3432 -2.2482 -2.2482 -1.6998 -1.6998 3.3884 3.3884 5.1222 5.1222 5.1375 5.1375 5.6257 5.6257 5.6633 5.6633 5.8995 5.8995 6.1789 6.1789 7.0379 7.0379 9.5008 9.5008 9.7048 9.7048 10.0810 10.0810 10.3877 10.3877 10.7282 10.7283 k = 0.3818 0.3818-0.0000 ( 2748 PWs) bands (ev): -21.9420 -21.9420 -10.0908 -10.0908 -9.9630 -9.9630 -8.4326 -8.4326 -5.3471 -5.3471 -2.3209 -2.3209 -1.7787 -1.7787 3.4310 3.4310 5.1425 5.1425 5.1593 5.1593 5.6306 5.6306 5.7035 5.7035 5.9216 5.9216 6.2573 6.2573 7.0207 7.0207 9.4980 9.4980 9.6875 9.6875 10.1154 10.1154 10.3538 10.3538 10.7038 10.7038 k = 0.3727 0.3727-0.0000 ( 2752 PWs) bands (ev): -21.9449 -21.9449 -10.0674 -10.0674 -9.9401 -9.9401 -8.4324 -8.4324 -5.3513 -5.3513 -2.3975 -2.3975 -1.8614 -1.8614 3.4768 3.4768 5.1644 5.1644 5.1826 5.1826 5.6077 5.6077 5.7605 5.7605 5.9596 5.9596 6.3399 6.3399 7.0026 7.0026 9.4951 9.4951 9.6688 9.6688 10.1471 10.1471 10.3197 10.3197 10.6778 10.6778 k = 0.3636 0.3636-0.0000 ( 2746 PWs) bands (ev): -21.9479 -21.9479 -10.0423 -10.0423 -9.9156 -9.9156 -8.4322 -8.4322 -5.3558 -5.3558 -2.4775 -2.4775 -1.9475 -1.9475 3.5256 3.5256 5.1878 5.1878 5.2071 5.2071 5.5845 5.5845 5.8008 5.8008 6.0198 6.0198 6.4263 6.4263 6.9836 6.9836 9.4919 9.4919 9.6489 9.6489 10.1720 10.1720 10.2888 10.2888 10.6502 10.6502 k = 0.3545 0.3545-0.0000 ( 2750 PWs) bands (ev): -21.9511 -21.9511 -10.0156 -10.0156 -9.8894 -9.8894 -8.4321 -8.4321 -5.3606 -5.3606 -2.5606 -2.5606 -2.0368 -2.0368 3.5773 3.5773 5.2125 5.2125 5.2329 5.2329 5.5623 5.5623 5.8259 5.8259 6.0993 6.0993 6.5160 6.5160 6.9640 6.9640 9.4886 9.4886 9.6279 9.6279 10.1782 10.1782 10.2724 10.2724 10.6212 10.6212 k = 0.3455 0.3455-0.0000 ( 2750 PWs) bands (ev): -21.9545 -21.9545 -9.9873 -9.9873 -9.8617 -9.8617 -8.4320 -8.4320 -5.3656 -5.3656 -2.6465 -2.6465 -2.1288 -2.1288 3.6320 3.6320 5.2387 5.2387 5.2597 5.2597 5.5414 5.5414 5.8424 5.8424 6.1908 6.1908 6.6087 6.6087 6.9440 6.9440 9.4851 9.4851 9.6059 9.6059 10.1560 10.1560 10.2800 10.2800 10.5910 10.5910 k = 0.3364 0.3364-0.0000 ( 2748 PWs) bands (ev): -21.9579 -21.9579 -9.9574 -9.9574 -9.8324 -9.8324 -8.4320 -8.4320 -5.3709 -5.3709 -2.7348 -2.7348 -2.2233 -2.2233 3.6895 3.6895 5.2663 5.2663 5.2875 5.2875 5.5221 5.5221 5.8547 5.8547 6.2894 6.2894 6.7038 6.7038 6.9240 6.9240 9.4814 9.4814 9.5830 9.5830 10.1179 10.1179 10.2983 10.2983 10.5599 10.5599 k = 0.3273 0.3273-0.0000 ( 2752 PWs) bands (ev): -21.9616 -21.9616 -9.9260 -9.9260 -9.8016 -9.8016 -8.4320 -8.4320 -5.3765 -5.3765 -2.8253 -2.8253 -2.3198 -2.3198 3.7498 3.7498 5.2952 5.2952 5.3162 5.3162 5.5048 5.5048 5.8650 5.8650 6.3922 6.3922 6.7999 6.7999 6.9055 6.9055 9.4775 9.4775 9.5594 9.5594 10.0734 10.0734 10.3173 10.3173 10.5282 10.5282 k = 0.3182 0.3182-0.0000 ( 2750 PWs) bands (ev): -21.9653 -21.9653 -9.8930 -9.8930 -9.7692 -9.7692 -8.4321 -8.4321 -5.3824 -5.3824 -2.9177 -2.9177 -2.4183 -2.4183 3.8127 3.8127 5.3254 5.3254 5.3457 5.3457 5.4898 5.4898 5.8744 5.8744 6.4967 6.4967 6.8717 6.8717 6.9147 6.9147 9.4731 9.4731 9.5353 9.5353 10.0257 10.0257 10.3331 10.3331 10.4966 10.4966 k = 0.3091 0.3091-0.0000 ( 2754 PWs) bands (ev): -21.9691 -21.9691 -9.8586 -9.8586 -9.7354 -9.7354 -8.4323 -8.4323 -5.3885 -5.3885 -3.0116 -3.0116 -2.5182 -2.5182 3.8782 3.8782 5.3568 5.3568 5.3756 5.3756 5.4773 5.4773 5.8835 5.8835 6.5996 6.5996 6.8651 6.8651 7.0077 7.0077 9.4677 9.4677 9.5114 9.5114 9.9757 9.9757 10.3432 10.3432 10.4663 10.4663 k = 0.3000 0.3000-0.0000 ( 2762 PWs) bands (ev): -21.9730 -21.9730 -9.8228 -9.8228 -9.7002 -9.7002 -8.4325 -8.4325 -5.3949 -5.3949 -3.1069 -3.1069 -2.6194 -2.6194 3.9462 3.9462 5.3894 5.3894 5.4057 5.4057 5.4680 5.4680 5.8926 5.8926 6.6905 6.6905 6.8645 6.8645 7.1098 7.1098 9.4593 9.4593 9.4899 9.4899 9.9239 9.9239 10.3447 10.3447 10.4401 10.4401 k = 0.2909 0.2909-0.0000 ( 2752 PWs) bands (ev): -21.9770 -21.9770 -9.7855 -9.7855 -9.6635 -9.6635 -8.4329 -8.4329 -5.4017 -5.4017 -3.2031 -3.2031 -2.7217 -2.7217 4.0165 4.0165 5.4231 5.4231 5.4336 5.4336 5.4640 5.4640 5.9019 5.9019 6.7400 6.7400 6.9057 6.9057 7.2136 7.2136 9.4432 9.4432 9.4753 9.4753 9.8708 9.8708 10.3337 10.3337 10.4213 10.4213 k = 0.2818 0.2818-0.0000 ( 2748 PWs) bands (ev): -21.9810 -21.9810 -9.7470 -9.7470 -9.6255 -9.6255 -8.4333 -8.4333 -5.4087 -5.4087 -3.3000 -3.3000 -2.8247 -2.8247 4.0891 4.0891 5.4469 5.4469 5.4582 5.4582 5.4777 5.4777 5.9115 5.9115 6.7424 6.7424 6.9947 6.9947 7.3184 7.3184 9.4198 9.4198 9.4675 9.4675 9.8165 9.8165 10.3103 10.3103 10.4092 10.4092 k = 0.2727 0.2727-0.0000 ( 2752 PWs) bands (ev): -21.9851 -21.9851 -9.7071 -9.7071 -9.5862 -9.5862 -8.4337 -8.4337 -5.4161 -5.4161 -3.3975 -3.3975 -2.9283 -2.9283 4.1639 4.1639 5.4487 5.4487 5.4939 5.4939 5.5065 5.5065 5.9214 5.9214 6.7277 6.7277 7.1012 7.1012 7.4238 7.4238 9.3934 9.3934 9.4624 9.4624 9.7611 9.7611 10.2793 10.2793 10.3953 10.3953 k = 0.2636 0.2636-0.0000 ( 2754 PWs) bands (ev): -21.9892 -21.9892 -9.6660 -9.6660 -9.5456 -9.5456 -8.4342 -8.4342 -5.4239 -5.4239 -3.4951 -3.4951 -3.0322 -3.0322 4.2406 4.2406 5.4511 5.4511 5.5305 5.5305 5.5381 5.5381 5.9318 5.9318 6.7078 6.7078 7.2131 7.2131 7.5295 7.5295 9.3656 9.3656 9.4581 9.4581 9.7050 9.7050 10.2446 10.2446 10.3641 10.3641 k = 0.2545 0.2545-0.0000 ( 2758 PWs) bands (ev): -21.9933 -21.9933 -9.6238 -9.6238 -9.5039 -9.5039 -8.4348 -8.4348 -5.4321 -5.4321 -3.5927 -3.5927 -3.1362 -3.1362 4.3193 4.3193 5.4561 5.4561 5.5671 5.5671 5.5712 5.5712 5.9427 5.9427 6.6860 6.6860 7.3267 7.3267 7.6352 7.6352 9.3371 9.3371 9.4542 9.4542 9.6483 9.6483 10.2080 10.2080 10.3260 10.3260 k = 0.2455 0.2455-0.0000 ( 2758 PWs) bands (ev): -21.9975 -21.9975 -9.5805 -9.5805 -9.4610 -9.4610 -8.4354 -8.4354 -5.4408 -5.4408 -3.6900 -3.6900 -3.2401 -3.2401 4.3997 4.3997 5.4642 5.4642 5.6009 5.6009 5.6079 5.6079 5.9539 5.9539 6.6636 6.6636 7.4407 7.4407 7.7406 7.7406 9.3080 9.3080 9.4505 9.4505 9.5911 9.5911 10.1705 10.1705 10.2863 10.2863 k = 0.2364 0.2364-0.0000 ( 2754 PWs) bands (ev): -22.0016 -22.0016 -9.5361 -9.5361 -9.4170 -9.4170 -8.4360 -8.4360 -5.4499 -5.4499 -3.7866 -3.7866 -3.3437 -3.3437 4.4816 4.4816 5.4755 5.4755 5.6332 5.6332 5.6468 5.6468 5.9657 5.9657 6.6409 6.6409 7.5544 7.5544 7.8454 7.8454 9.2785 9.2785 9.4466 9.4466 9.5341 9.5341 10.1326 10.1326 10.2455 10.2455 k = 0.2273 0.2273-0.0000 ( 2750 PWs) bands (ev): -22.0057 -22.0057 -9.4909 -9.4909 -9.3720 -9.3720 -8.4366 -8.4366 -5.4597 -5.4597 -3.8824 -3.8824 -3.4468 -3.4468 4.5650 4.5650 5.4900 5.4900 5.6651 5.6651 5.6865 5.6865 5.9778 5.9778 6.6184 6.6184 7.6671 7.6671 7.9495 7.9495 9.2487 9.2487 9.4408 9.4408 9.4790 9.4790 10.0945 10.0945 10.2041 10.2041 k = 0.2182 0.2182-0.0000 ( 2744 PWs) bands (ev): -22.0098 -22.0098 -9.4448 -9.4448 -9.3262 -9.3262 -8.4372 -8.4372 -5.4702 -5.4702 -3.9770 -3.9770 -3.5491 -3.5491 4.6496 4.6496 5.5079 5.5079 5.6966 5.6966 5.7268 5.7268 5.9903 5.9903 6.5963 6.5963 7.7784 7.7784 8.0525 8.0525 9.2185 9.2185 9.4112 9.4112 9.4480 9.4480 10.0565 10.0565 10.1621 10.1621 k = 0.2091 0.2091-0.0000 ( 2752 PWs) bands (ev): -22.0138 -22.0138 -9.3980 -9.3980 -9.2796 -9.2796 -8.4377 -8.4377 -5.4815 -5.4815 -4.0701 -4.0701 -3.6505 -3.6505 4.7352 4.7352 5.5291 5.5291 5.7275 5.7275 5.7676 5.7676 6.0032 6.0032 6.5747 6.5747 7.8878 7.8878 8.1543 8.1543 9.1881 9.1881 9.3566 9.3566 9.4424 9.4424 10.0187 10.0187 10.1196 10.1196 k = 0.2000 0.2000-0.0000 ( 2752 PWs) bands (ev): -22.0178 -22.0178 -9.3506 -9.3506 -9.2324 -9.2324 -8.4382 -8.4382 -5.4937 -5.4937 -4.1613 -4.1613 -3.7508 -3.7508 4.8215 4.8215 5.5535 5.5535 5.7579 5.7579 5.8086 5.8086 6.0163 6.0163 6.5538 6.5538 7.9951 7.9951 8.2544 8.2544 9.1574 9.1574 9.2998 9.2998 9.4396 9.4396 9.9814 9.9814 10.0769 10.0769 k = 0.1909 0.1909-0.0000 ( 2756 PWs) bands (ev): -22.0217 -22.0217 -9.3027 -9.3027 -9.1846 -9.1846 -8.4384 -8.4384 -5.5070 -5.5070 -4.2504 -4.2504 -3.8497 -3.8497 4.9084 4.9084 5.5812 5.5812 5.7876 5.7876 5.8499 5.8499 6.0295 6.0295 6.5337 6.5337 8.0996 8.0996 8.3527 8.3527 9.1265 9.1265 9.2433 9.2433 9.4374 9.4374 9.9446 9.9446 10.0340 10.0340 k = 0.1818 0.1818-0.0000 ( 2764 PWs) bands (ev): -22.0255 -22.0255 -9.2545 -9.2545 -9.1365 -9.1365 -8.4385 -8.4385 -5.5216 -5.5216 -4.3368 -4.3368 -3.9471 -3.9471 4.9955 4.9955 5.6120 5.6120 5.8165 5.8165 5.8912 5.8912 6.0428 6.0428 6.5147 6.5147 8.2012 8.2012 8.4488 8.4488 9.0955 9.0955 9.1874 9.1874 9.4357 9.4357 9.9085 9.9085 9.9911 9.9911 k = 0.1727 0.1727-0.0000 ( 2770 PWs) bands (ev): -22.0292 -22.0292 -9.2061 -9.2061 -9.0883 -9.0883 -8.4383 -8.4383 -5.5376 -5.5376 -4.4203 -4.4203 -4.0426 -4.0426 5.0825 5.0825 5.6459 5.6459 5.8445 5.8445 5.9323 5.9323 6.0561 6.0561 6.4969 6.4969 8.2994 8.2994 8.5421 8.5421 9.0644 9.0644 9.1325 9.1325 9.4344 9.4344 9.8731 9.8731 9.9484 9.9484 k = 0.1636 0.1636-0.0000 ( 2774 PWs) bands (ev): -22.0328 -22.0328 -9.1577 -9.1577 -9.0401 -9.0401 -8.4378 -8.4378 -5.5553 -5.5553 -4.5003 -4.5003 -4.1362 -4.1362 5.1691 5.1691 5.6829 5.6829 5.8716 5.8716 5.9733 5.9733 6.0690 6.0690 6.4804 6.4804 8.3939 8.3939 8.6320 8.6320 9.0334 9.0334 9.0793 9.0793 9.4335 9.4335 9.8386 9.8386 9.9061 9.9061 k = 0.1545 0.1545-0.0000 ( 2771 PWs) bands (ev): -22.0363 -22.0363 -9.1094 -9.1094 -8.9923 -8.9923 -8.4368 -8.4368 -5.5748 -5.5748 -4.5764 -4.5764 -4.2274 -4.2274 5.2548 5.2548 5.7227 5.7227 5.8976 5.8976 6.0138 6.0138 6.0816 6.0816 6.4655 6.4655 8.4841 8.4841 8.7166 8.7166 9.0028 9.0028 9.0292 9.0292 9.4329 9.4329 9.8050 9.8050 9.8645 9.8645 k = 0.1455 0.1455-0.0000 ( 2771 PWs) bands (ev): -22.0396 -22.0396 -9.0616 -9.0616 -8.9451 -8.9451 -8.4352 -8.4352 -5.5964 -5.5964 -4.6482 -4.6482 -4.3161 -4.3161 5.3393 5.3393 5.7653 5.7653 5.9225 5.9225 6.0537 6.0537 6.0936 6.0936 6.4522 6.4522 8.5697 8.5697 8.7911 8.7911 8.9687 8.9687 8.9908 8.9908 9.4328 9.4328 9.7723 9.7723 9.8238 9.8238 k = 0.1364 0.1364-0.0000 ( 2771 PWs) bands (ev): -22.0428 -22.0428 -9.0143 -9.0143 -8.8989 -8.8989 -8.4329 -8.4329 -5.6202 -5.6202 -4.7151 -4.7151 -4.4019 -4.4019 5.4219 5.4219 5.8105 5.8105 5.9463 5.9463 6.0928 6.0928 6.1048 6.1048 6.4408 6.4408 8.6500 8.6500 8.8386 8.8386 8.9278 8.9278 8.9848 8.9848 9.4329 9.4329 9.7404 9.7404 9.7844 9.7844 k = 0.1273 0.1273-0.0000 ( 2771 PWs) bands (ev): -22.0459 -22.0459 -8.9679 -8.9679 -8.8541 -8.8541 -8.4296 -8.4296 -5.6464 -5.6464 -4.7769 -4.7769 -4.4846 -4.4846 5.5022 5.5022 5.8582 5.8582 5.9688 5.9688 6.1150 6.1150 6.1310 6.1310 6.4314 6.4314 8.7232 8.7232 8.8367 8.8367 8.8915 8.8915 9.0237 9.0237 9.4334 9.4334 9.7090 9.7090 9.7470 9.7470 k = 0.1182 0.1182-0.0000 ( 2773 PWs) bands (ev): -22.0488 -22.0488 -8.9226 -8.9226 -8.8113 -8.8113 -8.4250 -8.4250 -5.6748 -5.6748 -4.8331 -4.8331 -4.5640 -4.5640 5.5794 5.5794 5.9080 5.9080 5.9902 5.9902 6.1240 6.1240 6.1679 6.1679 6.4241 6.4241 8.7786 8.7786 8.8084 8.8084 8.8681 8.8681 9.0860 9.0860 9.4341 9.4341 9.6778 9.6778 9.7122 9.7123 k = 0.1091 0.1091-0.0000 ( 2775 PWs) bands (ev): -22.0515 -22.0515 -8.8787 -8.8787 -8.7710 -8.7710 -8.4190 -8.4190 -5.7055 -5.7055 -4.8836 -4.8836 -4.6395 -4.6395 5.6530 5.6530 5.9594 5.9594 6.0107 6.0107 6.1319 6.1319 6.2035 6.2035 6.4190 6.4190 8.7615 8.7615 8.7958 8.7958 8.8895 8.8895 9.1524 9.1524 9.4348 9.4348 9.6463 9.6463 9.6808 9.6808 k = 0.1000 0.1000-0.0000 ( 2771 PWs) bands (ev): -22.0540 -22.0540 -8.8364 -8.8364 -8.7339 -8.7339 -8.4111 -8.4111 -5.7379 -5.7379 -4.9285 -4.9285 -4.7110 -4.7110 5.7223 5.7223 6.0095 6.0095 6.0326 6.0326 6.1385 6.1385 6.2374 6.2374 6.4160 6.4160 8.7228 8.7228 8.7675 8.7675 8.9417 8.9417 9.2172 9.2172 9.4353 9.4353 9.6147 9.6147 9.6529 9.6529 k = 0.0909 0.0909-0.0000 ( 2775 PWs) bands (ev): -22.0563 -22.0563 -8.7962 -8.7962 -8.7006 -8.7006 -8.4011 -8.4011 -5.7716 -5.7716 -4.9677 -4.9677 -4.7780 -4.7780 5.7867 5.7867 6.0406 6.0406 6.0729 6.0729 6.1441 6.1441 6.2694 6.2694 6.4150 6.4150 8.6848 8.6848 8.7334 8.7334 8.9947 8.9947 9.2780 9.2780 9.4352 9.4352 9.5837 9.5837 9.6281 9.6281 k = 0.0818 0.0818-0.0000 ( 2779 PWs) bands (ev): -22.0585 -22.0585 -8.7584 -8.7584 -8.6717 -8.6717 -8.3889 -8.3889 -5.8059 -5.8059 -5.0015 -5.0015 -4.8403 -4.8403 5.8455 5.8455 6.0581 6.0581 6.1242 6.1242 6.1502 6.1502 6.2993 6.2993 6.4157 6.4157 8.6488 8.6488 8.6977 8.6977 9.0435 9.0435 9.3337 9.3337 9.4341 9.4341 9.5542 9.5542 9.6058 9.6058 k = 0.0727 0.0727-0.0000 ( 2789 PWs) bands (ev): -22.0604 -22.0604 -8.7232 -8.7232 -8.6473 -8.6473 -8.3745 -8.3745 -5.8400 -5.8400 -5.0304 -5.0304 -4.8973 -4.8973 5.8984 5.8984 6.0731 6.0731 6.1488 6.1488 6.1827 6.1827 6.3269 6.3269 6.4179 6.4179 8.6157 8.6157 8.6619 8.6619 9.0874 9.0874 9.3824 9.3824 9.4313 9.4313 9.5272 9.5272 9.5859 9.5859 k = 0.0636 0.0636-0.0000 ( 2793 PWs) bands (ev): -22.0621 -22.0621 -8.6911 -8.6911 -8.6276 -8.6276 -8.3585 -8.3585 -5.8729 -5.8729 -5.0546 -5.0546 -4.9488 -4.9488 5.9445 5.9445 6.0871 6.0871 6.1528 6.1528 6.2335 6.2335 6.3519 6.3519 6.4211 6.4211 8.5856 8.5856 8.6269 8.6269 9.1260 9.1260 9.4198 9.4198 9.4275 9.4275 9.5046 9.5046 9.5694 9.5694 k = 0.0545 0.0545-0.0000 ( 2785 PWs) bands (ev): -22.0636 -22.0636 -8.6623 -8.6623 -8.6121 -8.6121 -8.3418 -8.3418 -5.9039 -5.9039 -5.0747 -5.0747 -4.9943 -4.9943 5.9831 5.9831 6.1008 6.1008 6.1556 6.1556 6.2821 6.2821 6.3741 6.3741 6.4249 6.4249 8.5589 8.5589 8.5935 8.5935 9.1594 9.1594 9.4188 9.4188 9.4399 9.4399 9.4922 9.4922 9.5604 9.5604 k = 0.0455 0.0455-0.0000 ( 2781 PWs) bands (ev): -22.0649 -22.0649 -8.6374 -8.6374 -8.6003 -8.6003 -8.3252 -8.3252 -5.9318 -5.9318 -5.0909 -5.0909 -5.0335 -5.0335 6.0134 6.0134 6.1148 6.1148 6.1580 6.1580 6.3262 6.3262 6.3931 6.3931 6.4290 6.4290 8.5360 8.5360 8.5627 8.5627 9.1878 9.1878 9.4103 9.4103 9.4330 9.4330 9.4899 9.4899 9.5656 9.5656 k = 0.0364 0.0364-0.0000 ( 2783 PWs) bands (ev): -22.0659 -22.0659 -8.6164 -8.6164 -8.5915 -8.5915 -8.3100 -8.3100 -5.9560 -5.9560 -5.1037 -5.1037 -5.0661 -5.0661 6.0353 6.0353 6.1292 6.1292 6.1602 6.1602 6.3644 6.3644 6.4088 6.4088 6.4333 6.4333 8.5168 8.5168 8.5355 8.5355 9.2114 9.2114 9.4011 9.4011 9.4175 9.4175 9.4845 9.4845 9.5821 9.5821 k = 0.0273 0.0273-0.0000 ( 2787 PWs) bands (ev): -22.0668 -22.0668 -8.5998 -8.5998 -8.5853 -8.5853 -8.2970 -8.2970 -5.9757 -5.9757 -5.1133 -5.1133 -5.0918 -5.0918 6.0497 6.0497 6.1431 6.1431 6.1620 6.1620 6.3953 6.3953 6.4207 6.4207 6.4378 6.4378 8.5018 8.5018 8.5130 8.5130 9.2302 9.2302 9.3924 9.3924 9.4023 9.4023 9.4771 9.4771 9.6008 9.6009 k = 0.0182 0.0182-0.0000 ( 2783 PWs) bands (ev): -22.0673 -22.0673 -8.5878 -8.5878 -8.5812 -8.5812 -8.2871 -8.2871 -5.9902 -5.9902 -5.1200 -5.1200 -5.1104 -5.1104 6.0584 6.0584 6.1546 6.1546 6.1635 6.1635 6.4174 6.4174 6.4286 6.4286 6.4426 6.4426 8.4909 8.4909 8.4962 8.4962 9.2442 9.2442 9.3854 9.3854 9.3900 9.3900 9.4707 9.4707 9.6168 9.6200 k = 0.0091 0.0091-0.0000 ( 2779 PWs) bands (ev): -22.0677 -22.0677 -8.5805 -8.5805 -8.5788 -8.5788 -8.2810 -8.2810 -5.9991 -5.9991 -5.1240 -5.1240 -5.1216 -5.1216 6.0630 6.0630 6.1622 6.1622 6.1645 6.1645 6.4300 6.4300 6.4326 6.4326 6.4475 6.4475 8.4844 8.4844 8.4857 8.4857 9.2529 9.2529 9.3808 9.3809 9.3820 9.3821 9.4666 9.4666 9.6270 9.6295 k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -22.0678 -22.0678 -8.5781 -8.5781 -8.5781 -8.5781 -8.2789 -8.2789 -6.0021 -6.0021 -5.1253 -5.1253 -5.1253 -5.1253 6.0644 6.0644 6.1648 6.1648 6.1648 6.1648 6.4338 6.4338 6.4338 6.4338 6.4497 6.4497 8.4822 8.4822 8.4822 8.4822 9.2559 9.2559 9.3793 9.3793 9.3793 9.3793 9.4652 9.4652 9.6306 9.6306 k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -22.0678 -22.0678 -8.5781 -8.5781 -8.5781 -8.5781 -8.2789 -8.2789 -6.0021 -6.0021 -5.1253 -5.1253 -5.1253 -5.1253 6.0644 6.0644 6.1648 6.1648 6.1648 6.1648 6.4338 6.4338 6.4338 6.4338 6.4497 6.4497 8.4822 8.4822 8.4822 8.4822 9.2559 9.2559 9.3793 9.3793 9.3793 9.3793 9.4652 9.4652 9.6306 9.6306 k = 0.0075 0.0075 0.0075 ( 2780 PWs) bands (ev): -22.0677 -22.0677 -8.5798 -8.5798 -8.5795 -8.5795 -8.2810 -8.2810 -5.9991 -5.9991 -5.1229 -5.1229 -5.1226 -5.1226 6.0630 6.0630 6.1620 6.1620 6.1646 6.1646 6.4300 6.4300 6.4325 6.4325 6.4475 6.4475 8.4849 8.4849 8.4852 8.4852 9.2529 9.2529 9.3815 9.3815 9.3815 9.3815 9.4666 9.4666 9.6284 9.6284 k = 0.0149 0.0149 0.0149 ( 2783 PWs) bands (ev): -22.0673 -22.0673 -8.5852 -8.5852 -8.5839 -8.5839 -8.2873 -8.2873 -5.9900 -5.9900 -5.1156 -5.1156 -5.1146 -5.1146 6.0582 6.0582 6.1542 6.1542 6.1639 6.1639 6.4186 6.4186 6.4252 6.4252 6.4446 6.4446 8.4929 8.4929 8.4944 8.4944 9.2441 9.2441 9.3876 9.3876 9.3881 9.3881 9.4708 9.4708 9.6219 9.6222 k = 0.0224 0.0224 0.0224 ( 2783 PWs) bands (ev): -22.0667 -22.0667 -8.5940 -8.5940 -8.5911 -8.5911 -8.2978 -8.2978 -5.9750 -5.9750 -5.1036 -5.1036 -5.1013 -5.1013 6.0489 6.0489 6.1427 6.1427 6.1628 6.1628 6.4001 6.4001 6.4081 6.4081 6.4450 6.4450 8.5060 8.5060 8.5092 8.5092 9.2301 9.2301 9.3966 9.3966 9.3989 9.3989 9.4771 9.4771 9.6111 9.6124 k = 0.0299 0.0299 0.0299 ( 2782 PWs) bands (ev): -22.0659 -22.0659 -8.6062 -8.6062 -8.6010 -8.6010 -8.3122 -8.3122 -5.9542 -5.9542 -5.0869 -5.0869 -5.0827 -5.0827 6.0329 6.0329 6.1299 6.1299 6.1608 6.1608 6.3753 6.3753 6.3831 6.3831 6.4477 6.4477 8.5235 8.5235 8.5292 8.5292 9.2116 9.2116 9.4066 9.4066 9.4136 9.4136 9.4848 9.4848 9.5958 9.5981 k = 0.0373 0.0373 0.0373 ( 2770 PWs) bands (ev): -22.0648 -22.0648 -8.6217 -8.6217 -8.6137 -8.6137 -8.3303 -8.3303 -5.9279 -5.9279 -5.0655 -5.0655 -5.0591 -5.0591 6.0082 6.0082 6.1179 6.1179 6.1576 6.1576 6.3452 6.3452 6.3520 6.3520 6.4517 6.4517 8.5449 8.5449 8.5536 8.5536 9.1890 9.1890 9.4147 9.4147 9.4311 9.4311 9.4937 9.4937 9.5781 9.5783 k = 0.0448 0.0448 0.0448 ( 2776 PWs) bands (ev): -22.0635 -22.0635 -8.6403 -8.6403 -8.6289 -8.6289 -8.3519 -8.3519 -5.8964 -5.8964 -5.0396 -5.0396 -5.0307 -5.0307 5.9745 5.9745 6.1072 6.1072 6.1521 6.1521 6.3115 6.3115 6.3162 6.3162 6.4568 6.4568 8.5695 8.5695 8.5817 8.5817 9.1626 9.1626 9.4163 9.4163 9.4485 9.4485 9.5051 9.5051 9.5605 9.5605 k = 0.0522 0.0522 0.0522 ( 2788 PWs) bands (ev): -22.0620 -22.0620 -8.6618 -8.6618 -8.6467 -8.6467 -8.3767 -8.3767 -5.8599 -5.8599 -5.0094 -5.0094 -4.9975 -4.9975 5.9326 5.9326 6.0964 6.0964 6.1423 6.1423 6.2770 6.2770 6.2777 6.2777 6.4629 6.4629 8.5965 8.5965 8.6128 8.6128 9.1326 9.1326 9.4078 9.4078 9.4570 9.4570 9.5210 9.5210 9.5518 9.5518 k = 0.0597 0.0597 0.0597 ( 2788 PWs) bands (ev): -22.0603 -22.0603 -8.6860 -8.6860 -8.6667 -8.6667 -8.4044 -8.4044 -5.8187 -5.8187 -4.9749 -4.9749 -4.9598 -4.9598 5.8840 5.8840 6.0826 6.0826 6.1243 6.1243 6.2394 6.2394 6.2463 6.2463 6.4700 6.4700 8.6254 8.6254 8.6460 8.6460 9.0991 9.0991 9.3891 9.3891 9.4447 9.4447 9.5415 9.5415 9.5639 9.5639 k = 0.0672 0.0672 0.0672 ( 2788 PWs) bands (ev): -22.0583 -22.0583 -8.7127 -8.7127 -8.6888 -8.6888 -8.4346 -8.4346 -5.7732 -5.7732 -4.9365 -4.9365 -4.9178 -4.9178 5.8298 5.8298 6.0617 6.0617 6.0939 6.0939 6.2056 6.2056 6.2244 6.2244 6.4780 6.4780 8.6555 8.6555 8.6807 8.6807 9.0623 9.0623 9.3623 9.3623 9.4148 9.4148 9.5649 9.5649 9.5934 9.5934 k = 0.0746 0.0746 0.0746 ( 2776 PWs) bands (ev): -22.0561 -22.0561 -8.7416 -8.7416 -8.7129 -8.7129 -8.4672 -8.4672 -5.7238 -5.7238 -4.8941 -4.8941 -4.8718 -4.8718 5.7710 5.7710 6.0296 6.0296 6.0513 6.0513 6.1807 6.1807 6.2116 6.2116 6.4869 6.4869 8.6863 8.6863 8.7162 8.7162 9.0223 9.0223 9.3294 9.3294 9.3754 9.3754 9.5895 9.5895 9.6320 9.6320 k = 0.0821 0.0821 0.0821 ( 2779 PWs) bands (ev): -22.0537 -22.0537 -8.7726 -8.7726 -8.7389 -8.7389 -8.5018 -8.5018 -5.6706 -5.6706 -4.8481 -4.8481 -4.8220 -4.8220 5.7086 5.7086 5.9860 5.9860 6.0002 6.0002 6.1654 6.1654 6.2051 6.2051 6.4967 6.4967 8.7174 8.7174 8.7519 8.7519 8.9792 8.9792 9.2917 9.2917 9.3299 9.3299 9.6142 9.6142 9.6762 9.6762 k = 0.0896 0.0896 0.0896 ( 2785 PWs) bands (ev): -22.0511 -22.0511 -8.8054 -8.8054 -8.7665 -8.7665 -8.5381 -8.5381 -5.6141 -5.6141 -4.7986 -4.7986 -4.7686 -4.7686 5.6431 5.6431 5.9339 5.9339 5.9438 5.9438 6.1571 6.1571 6.2019 6.2019 6.5074 6.5074 8.7484 8.7484 8.7869 8.7869 8.9334 8.9334 9.2499 9.2499 9.2798 9.2798 9.6385 9.6385 9.7245 9.7245 k = 0.0970 0.0970 0.0970 ( 2785 PWs) bands (ev): -22.0483 -22.0483 -8.8398 -8.8398 -8.7956 -8.7956 -8.5760 -8.5760 -5.5544 -5.5544 -4.7457 -4.7457 -4.7118 -4.7118 5.5752 5.5752 5.8764 5.8764 5.8841 5.8841 6.1532 6.1532 6.2009 6.2009 6.5190 6.5190 8.7790 8.7790 8.8184 8.8184 8.8876 8.8876 9.2049 9.2049 9.2256 9.2256 9.6619 9.6619 9.7759 9.7760 k = 0.1045 0.1045 0.1045 ( 2785 PWs) bands (ev): -22.0453 -22.0453 -8.8756 -8.8756 -8.8261 -8.8261 -8.6150 -8.6150 -5.4920 -5.4920 -4.6898 -4.6898 -4.6519 -4.6519 5.5055 5.5055 5.8157 5.8157 5.8222 5.8222 6.1520 6.1520 6.2013 6.2013 6.5314 6.5314 8.8086 8.8086 8.8164 8.8164 8.8713 8.8713 9.1571 9.1571 9.1683 9.1683 9.6847 9.6847 9.8298 9.8298 k = 0.1119 0.1119 0.1119 ( 2782 PWs) bands (ev): -22.0421 -22.0421 -8.9125 -8.9125 -8.8577 -8.8577 -8.6552 -8.6552 -5.4269 -5.4269 -4.6308 -4.6308 -4.5892 -4.5892 5.4344 5.4344 5.7528 5.7528 5.7588 5.7588 6.1526 6.1526 6.2027 6.2027 6.5446 6.5446 8.7668 8.7668 8.8363 8.8363 8.8979 8.8979 9.1076 9.1076 9.1088 9.1088 9.7067 9.7067 9.8856 9.8858 k = 0.1194 0.1194 0.1194 ( 2782 PWs) bands (ev): -22.0387 -22.0387 -8.9505 -8.9505 -8.8903 -8.8903 -8.6961 -8.6961 -5.3594 -5.3594 -4.5692 -4.5692 -4.5237 -4.5237 5.3624 5.3624 5.6887 5.6887 5.6945 5.6945 6.1546 6.1546 6.2050 6.2050 6.5586 6.5586 8.7088 8.7088 8.8596 8.8596 8.9259 8.9259 9.0500 9.0500 9.0589 9.0589 9.7279 9.7279 9.9424 9.9424 k = 0.1269 0.1269 0.1269 ( 2773 PWs) bands (ev): -22.0352 -22.0352 -8.9893 -8.9893 -8.9238 -8.9238 -8.7378 -8.7378 -5.2898 -5.2898 -4.5049 -4.5049 -4.4558 -4.4558 5.2899 5.2899 5.6238 5.6238 5.6297 5.6297 6.1578 6.1578 6.2081 6.2081 6.5734 6.5734 8.6470 8.6470 8.8695 8.8695 8.9392 8.9392 9.0010 9.0010 9.0229 9.0229 9.7485 9.7485 10.0001 10.0001 k = 0.1343 0.1343 0.1343 ( 2773 PWs) bands (ev): -22.0315 -22.0315 -9.0287 -9.0287 -8.9580 -8.9580 -8.7799 -8.7799 -5.2183 -5.2183 -4.4381 -4.4381 -4.3855 -4.3855 5.2172 5.2172 5.5585 5.5585 5.5647 5.5647 6.1621 6.1621 6.2121 6.2121 6.5890 6.5890 8.5820 8.5820 8.8445 8.8445 8.9107 8.9107 8.9836 8.9836 9.0262 9.0262 9.7683 9.7683 10.0579 10.0583 k = 0.1418 0.1418 0.1418 ( 2773 PWs) bands (ev): -22.0276 -22.0276 -9.0687 -9.0687 -8.9928 -8.9928 -8.8224 -8.8224 -5.1449 -5.1449 -4.3691 -4.3691 -4.3132 -4.3132 5.1447 5.1447 5.4932 5.4932 5.4997 5.4997 6.1673 6.1673 6.2168 6.2168 6.6052 6.6052 8.5140 8.5140 8.7862 8.7862 8.8577 8.8577 8.9963 8.9963 9.0519 9.0519 9.7872 9.7872 10.1157 10.1174 k = 0.1493 0.1493 0.1493 ( 2761 PWs) bands (ev): -22.0236 -22.0236 -9.1090 -9.1090 -9.0281 -9.0281 -8.8651 -8.8651 -5.0700 -5.0700 -4.2980 -4.2980 -4.2388 -4.2388 5.0726 5.0726 5.4282 5.4282 5.4350 5.4350 6.1735 6.1735 6.2224 6.2224 6.6221 6.6221 8.4433 8.4433 8.7141 8.7141 8.7979 8.7979 9.0197 9.0197 9.0822 9.0822 9.8052 9.8052 10.1721 10.1722 k = 0.1567 0.1567 0.1567 ( 2755 PWs) bands (ev): -22.0194 -22.0194 -9.1496 -9.1496 -9.0637 -9.0637 -8.9079 -8.9079 -4.9936 -4.9936 -4.2249 -4.2249 -4.1628 -4.1628 5.0012 5.0012 5.3635 5.3635 5.3708 5.3708 6.1807 6.1807 6.2289 6.2289 6.6397 6.6397 8.3699 8.3699 8.6358 8.6358 8.7348 8.7348 9.0465 9.0465 9.1138 9.1138 9.8222 9.8222 10.2248 10.2267 k = 0.1642 0.1642 0.1642 ( 2755 PWs) bands (ev): -22.0151 -22.0151 -9.1902 -9.1902 -9.0996 -9.0996 -8.9507 -8.9507 -4.9159 -4.9159 -4.1499 -4.1499 -4.0851 -4.0851 4.9308 4.9308 5.2995 5.2995 5.3073 5.3073 6.1889 6.1889 6.2363 6.2363 6.6579 6.6579 8.2940 8.2940 8.5537 8.5537 8.6698 8.6698 9.0747 9.0747 9.1456 9.1456 9.8382 9.8382 10.2755 10.2764 k = 0.1716 0.1716 0.1716 ( 2755 PWs) bands (ev): -22.0107 -22.0107 -9.2309 -9.2309 -9.1356 -9.1356 -8.9934 -8.9934 -4.8371 -4.8371 -4.0733 -4.0733 -4.0059 -4.0059 4.8616 4.8616 5.2362 5.2362 5.2445 5.2445 6.1981 6.1981 6.2446 6.2446 6.6768 6.6768 8.2157 8.2157 8.4685 8.4685 8.6031 8.6031 9.1033 9.1033 9.1774 9.1774 9.8530 9.8530 10.3241 10.3267 k = 0.1791 0.1791 0.1791 ( 2767 PWs) bands (ev): -22.0062 -22.0062 -9.2715 -9.2715 -9.1717 -9.1717 -9.0360 -9.0360 -4.7572 -4.7572 -3.9951 -3.9951 -3.9254 -3.9254 4.7938 4.7938 5.1738 5.1738 5.1826 5.1826 6.2083 6.2083 6.2539 6.2539 6.6961 6.6961 8.1353 8.1353 8.3809 8.3809 8.5351 8.5351 9.1322 9.1322 9.2091 9.2091 9.8666 9.8666 10.3706 10.3708 k = 0.1866 0.1866 0.1866 ( 2767 PWs) bands (ev): -22.0016 -22.0016 -9.3120 -9.3120 -9.2078 -9.2078 -9.0782 -9.0782 -4.6764 -4.6764 -3.9155 -3.9155 -3.8437 -3.8437 4.7276 4.7276 5.1123 5.1123 5.1217 5.1217 6.2197 6.2197 6.2642 6.2642 6.7160 6.7160 8.0527 8.0527 8.2911 8.2911 8.4660 8.4660 9.1612 9.1612 9.2406 9.2406 9.8789 9.8789 10.4149 10.4155 k = 0.1940 0.1940 0.1940 ( 2767 PWs) bands (ev): -21.9969 -21.9969 -9.3522 -9.3522 -9.2437 -9.2437 -9.1202 -9.1202 -4.5948 -4.5948 -3.8345 -3.8345 -3.7610 -3.7610 4.6631 4.6631 5.0519 5.0519 5.0619 5.0619 6.2321 6.2321 6.2756 6.2756 6.7364 6.7364 7.9683 7.9683 8.1993 8.1993 8.3960 8.3960 9.1900 9.1900 9.2718 9.2718 9.8898 9.8898 10.4557 10.4560 k = 0.2015 0.2015 0.2015 ( 2767 PWs) bands (ev): -21.9921 -21.9921 -9.3920 -9.3920 -9.2795 -9.2795 -9.1617 -9.1617 -4.5126 -4.5126 -3.7524 -3.7524 -3.6773 -3.6773 4.6005 4.6005 4.9927 4.9927 5.0033 5.0033 6.2457 6.2457 6.2881 6.2881 6.7572 6.7572 7.8822 7.8822 8.1059 8.1059 8.3252 8.3252 9.2188 9.2188 9.3026 9.3026 9.8993 9.8993 10.4934 10.4934 k = 0.2090 0.2090 0.2090 ( 2767 PWs) bands (ev): -21.9872 -21.9872 -9.4314 -9.4314 -9.3150 -9.3150 -9.2028 -9.2028 -4.4298 -4.4298 -3.6693 -3.6693 -3.5928 -3.5928 4.5399 4.5399 4.9348 4.9348 4.9460 4.9460 6.2605 6.2605 6.3017 6.3017 6.7784 6.7784 7.7945 7.7945 8.0110 8.0110 8.2538 8.2538 9.2473 9.2473 9.3332 9.3332 9.9073 9.9073 10.5279 10.5280 k = 0.2164 0.2164 0.2164 ( 2761 PWs) bands (ev): -21.9823 -21.9823 -9.4704 -9.4704 -9.3502 -9.3502 -9.2434 -9.2434 -4.3465 -4.3465 -3.5852 -3.5852 -3.5076 -3.5076 4.4815 4.4815 4.8781 4.8781 4.8899 4.8899 6.2765 6.2765 6.3166 6.3166 6.8000 6.8000 7.7054 7.7054 7.9148 7.9148 8.1820 8.1820 9.2754 9.2754 9.3633 9.3633 9.9137 9.9137 10.5580 10.5580 k = 0.2239 0.2239 0.2239 ( 2761 PWs) bands (ev): -21.9773 -21.9773 -9.5089 -9.5089 -9.3850 -9.3850 -9.2834 -9.2834 -4.2629 -4.2629 -3.5003 -3.5003 -3.4219 -3.4219 4.4253 4.4253 4.8227 4.8227 4.8352 4.8352 6.2937 6.2937 6.3326 6.3326 6.8219 6.8219 7.6152 7.6152 7.8175 7.8175 8.1097 8.1097 9.3033 9.3033 9.3930 9.3930 9.9186 9.9186 10.5844 10.5844 k = 0.2313 0.2313 0.2313 ( 2770 PWs) bands (ev): -21.9723 -21.9723 -9.5468 -9.5468 -9.4193 -9.4193 -9.3228 -9.3228 -4.1791 -4.1791 -3.4146 -3.4146 -3.3357 -3.3357 4.3715 4.3715 4.7687 4.7687 4.7819 4.7819 6.3122 6.3122 6.3499 6.3499 6.8441 6.8441 7.5238 7.5238 7.7193 7.7193 8.0372 8.0372 9.3307 9.3307 9.4222 9.4222 9.9220 9.9220 10.6066 10.6068 k = 0.2388 0.2388 0.2388 ( 2770 PWs) bands (ev): -21.9672 -21.9672 -9.5840 -9.5840 -9.4532 -9.4532 -9.3616 -9.3616 -4.0952 -4.0952 -3.3284 -3.3284 -3.2491 -3.2491 4.3201 4.3201 4.7162 4.7162 4.7300 4.7300 6.3320 6.3320 6.3684 6.3684 6.8665 6.8665 7.4317 7.4317 7.6203 7.6203 7.9646 7.9646 9.3575 9.3575 9.4509 9.4509 9.9237 9.9237 10.6244 10.6244 k = 0.2463 0.2463 0.2463 ( 2782 PWs) bands (ev): -21.9622 -21.9622 -9.6207 -9.6207 -9.4865 -9.4865 -9.3997 -9.3997 -4.0113 -4.0113 -3.2417 -3.2417 -3.1623 -3.1623 4.2711 4.2711 4.6650 4.6650 4.6795 4.6795 6.3532 6.3532 6.3882 6.3882 6.8891 6.8891 7.3388 7.3388 7.5207 7.5207 7.8920 7.8920 9.3838 9.3838 9.4789 9.4789 9.9237 9.9237 10.6379 10.6379 k = 0.2537 0.2537 0.2537 ( 2782 PWs) bands (ev): -21.9571 -21.9571 -9.6566 -9.6566 -9.5193 -9.5193 -9.4370 -9.4370 -3.9275 -3.9275 -3.1547 -3.1547 -3.0754 -3.0754 4.2248 4.2248 4.6154 4.6154 4.6305 4.6305 6.3756 6.3756 6.4092 6.4092 6.9118 6.9118 7.2455 7.2455 7.4208 7.4208 7.8196 7.8196 9.4095 9.4095 9.5063 9.5063 9.9222 9.9222 10.6468 10.6468 k = 0.2612 0.2612 0.2612 ( 2770 PWs) bands (ev): -21.9520 -21.9520 -9.6918 -9.6918 -9.5514 -9.5514 -9.4736 -9.4736 -3.8439 -3.8439 -3.0674 -3.0674 -2.9885 -2.9885 4.1811 4.1811 4.5673 4.5673 4.5831 4.5831 6.3994 6.3994 6.4315 6.4315 6.9345 6.9345 7.1518 7.1518 7.3206 7.3206 7.7474 7.7474 9.4344 9.4344 9.5329 9.5329 9.9190 9.9190 10.6513 10.6513 k = 0.2687 0.2687 0.2687 ( 2770 PWs) bands (ev): -21.9469 -21.9469 -9.7262 -9.7262 -9.5828 -9.5828 -9.5094 -9.5094 -3.7606 -3.7606 -2.9800 -2.9800 -2.9018 -2.9018 4.1400 4.1400 4.5207 4.5207 4.5371 4.5371 6.4245 6.4245 6.4551 6.4551 6.9573 6.9573 7.0582 7.0582 7.2205 7.2205 7.6755 7.6755 9.4585 9.4585 9.5587 9.5587 9.9141 9.9141 10.6514 10.6514 k = 0.2761 0.2761 0.2761 ( 2767 PWs) bands (ev): -21.9419 -21.9419 -9.7598 -9.7598 -9.6136 -9.6136 -9.5444 -9.5444 -3.6778 -3.6778 -2.8927 -2.8927 -2.8153 -2.8153 4.1016 4.1016 4.4756 4.4756 4.4927 4.4927 6.4508 6.4508 6.4798 6.4798 6.9628 6.9628 6.9817 6.9817 7.1207 7.1207 7.6042 7.6042 9.4817 9.4817 9.5836 9.5836 9.9077 9.9077 10.6470 10.6470 k = 0.2836 0.2836 0.2836 ( 2761 PWs) bands (ev): -21.9369 -21.9369 -9.7925 -9.7925 -9.6436 -9.6436 -9.5785 -9.5785 -3.5955 -3.5955 -2.8054 -2.8054 -2.7291 -2.7291 4.0658 4.0658 4.4320 4.4320 4.4498 4.4498 6.4785 6.4785 6.5054 6.5054 6.8706 6.8706 7.0033 7.0033 7.0214 7.0214 7.5334 7.5334 9.5038 9.5038 9.6075 9.6075 9.8996 9.8996 10.6385 10.6385 k = 0.2910 0.2910 0.2910 ( 2761 PWs) bands (ev): -21.9319 -21.9319 -9.8245 -9.8245 -9.6728 -9.6728 -9.6118 -9.6118 -3.5139 -3.5139 -2.7185 -2.7185 -2.6435 -2.6435 4.0328 4.0328 4.3900 4.3900 4.4084 4.4084 6.5072 6.5072 6.5317 6.5317 6.7778 6.7778 6.9233 6.9233 7.0258 7.0258 7.4634 7.4634 9.5249 9.5249 9.6303 9.6303 9.8899 9.8899 10.6258 10.6259 k = 0.2985 0.2985 0.2985 ( 2755 PWs) bands (ev): -21.9270 -21.9270 -9.8555 -9.8555 -9.7013 -9.7013 -9.6441 -9.6441 -3.4331 -3.4331 -2.6319 -2.6319 -2.5585 -2.5585 4.0024 4.0024 4.3496 4.3496 4.3686 4.3686 6.5364 6.5364 6.5575 6.5575 6.6864 6.6864 6.8275 6.8275 7.0482 7.0482 7.3942 7.3942 9.5447 9.5447 9.6519 9.6519 9.8787 9.8787 10.6093 10.6094 k = 0.3060 0.3060 0.3060 ( 2767 PWs) bands (ev): -21.9222 -21.9222 -9.8856 -9.8856 -9.7289 -9.7289 -9.6755 -9.6755 -3.3533 -3.3533 -2.5460 -2.5460 -2.4743 -2.4743 3.9746 3.9746 4.3107 4.3107 4.3303 4.3303 6.5578 6.5578 6.5787 6.5787 6.6048 6.6048 6.7385 6.7385 7.0704 7.0704 7.3261 7.3261 9.5632 9.5632 9.6721 9.6721 9.8660 9.8660 10.5893 10.5893 k = 0.3134 0.3134 0.3134 ( 2773 PWs) bands (ev): -21.9174 -21.9174 -9.9148 -9.9148 -9.7557 -9.7557 -9.7060 -9.7060 -3.2746 -3.2746 -2.4607 -2.4607 -2.3911 -2.3911 3.9494 3.9494 4.2733 4.2733 4.2936 4.2936 6.4960 6.4960 6.5716 6.5716 6.6086 6.6086 6.6799 6.6799 7.0922 7.0922 7.2591 7.2591 9.5802 9.5802 9.6909 9.6909 9.8518 9.8518 10.5659 10.5660 k = 0.3209 0.3209 0.3209 ( 2773 PWs) bands (ev): -21.9128 -21.9128 -9.9431 -9.9431 -9.7816 -9.7816 -9.7355 -9.7355 -3.1970 -3.1970 -2.3763 -2.3763 -2.3088 -2.3088 3.9267 3.9267 4.2375 4.2375 4.2584 4.2584 6.4081 6.4081 6.5051 6.5051 6.6407 6.6407 6.6831 6.6831 7.1134 7.1134 7.1937 7.1937 9.5956 9.5956 9.7079 9.7079 9.8361 9.8361 10.5397 10.5397 k = 0.3284 0.3284 0.3284 ( 2776 PWs) bands (ev): -21.9082 -21.9082 -9.9704 -9.9704 -9.8066 -9.8066 -9.7639 -9.7639 -3.1209 -3.1209 -2.2928 -2.2928 -2.2278 -2.2278 3.9065 3.9065 4.2033 4.2033 4.2247 4.2247 6.3200 6.3200 6.4176 6.4176 6.6754 6.6754 6.7097 6.7097 7.1220 7.1220 7.1417 7.1417 9.6091 9.6091 9.7230 9.7230 9.8193 9.8193 10.5110 10.5110 k = 0.3358 0.3358 0.3358 ( 2779 PWs) bands (ev): -21.9037 -21.9037 -9.9966 -9.9966 -9.8306 -9.8306 -9.7914 -9.7914 -3.0462 -3.0462 -2.2106 -2.2106 -2.1482 -2.1482 3.8887 3.8887 4.1705 4.1705 4.1925 4.1925 6.2331 6.2331 6.3270 6.3270 6.7116 6.7116 6.7421 6.7421 7.0641 7.0641 7.1575 7.1575 9.6207 9.6207 9.7357 9.7357 9.8014 9.8014 10.4803 10.4804 k = 0.3433 0.3433 0.3433 ( 2773 PWs) bands (ev): -21.8994 -21.8994 -10.0219 -10.0219 -9.8538 -9.8538 -9.8178 -9.8178 -2.9731 -2.9731 -2.1297 -2.1297 -2.0702 -2.0702 3.8733 3.8733 4.1394 4.1394 4.1618 4.1618 6.1477 6.1477 6.2366 6.2366 6.7489 6.7489 6.7770 6.7770 7.0030 7.0030 7.1774 7.1774 9.6301 9.6301 9.7449 9.7449 9.7833 9.7833 10.4482 10.4482 k = 0.3507 0.3507 0.3507 ( 2773 PWs) bands (ev): -21.8952 -21.8952 -10.0462 -10.0462 -9.8759 -9.8759 -9.8431 -9.8431 -2.9019 -2.9019 -2.0504 -2.0504 -1.9939 -1.9939 3.8600 3.8600 4.1098 4.1098 4.1327 4.1327 6.0641 6.0641 6.1474 6.1474 6.7871 6.7871 6.8135 6.8135 6.9435 6.9435 7.1971 7.1971 9.6371 9.6371 9.7460 9.7460 9.7696 9.7696 10.4153 10.4153 k = 0.3582 0.3582 0.3582 ( 2755 PWs) bands (ev): -21.8911 -21.8911 -10.0693 -10.0693 -9.8971 -9.8971 -9.8673 -9.8673 -2.8326 -2.8326 -1.9727 -1.9727 -1.9194 -1.9194 3.8488 3.8488 4.0817 4.0817 4.1050 4.1050 5.9826 5.9826 6.0601 6.0601 6.8253 6.8253 6.8512 6.8512 6.8865 6.8865 7.2163 7.2163 9.6415 9.6415 9.7315 9.7315 9.7673 9.7673 10.3823 10.3823 k = 0.3657 0.3657 0.3657 ( 2755 PWs) bands (ev): -21.8871 -21.8871 -10.0915 -10.0915 -9.9173 -9.9173 -9.8904 -9.8904 -2.7654 -2.7654 -1.8970 -1.8970 -1.8471 -1.8471 3.8396 3.8396 4.0551 4.0551 4.0788 4.0788 5.9033 5.9033 5.9749 5.9749 6.8267 6.8267 6.8691 6.8691 6.8898 6.8898 7.2349 7.2349 9.6429 9.6429 9.7102 9.7102 9.7674 9.7674 10.3500 10.3500 k = 0.3731 0.3731 0.3731 ( 2755 PWs) bands (ev): -21.8833 -21.8833 -10.1125 -10.1125 -9.9365 -9.9365 -9.9124 -9.9124 -2.7006 -2.7006 -1.8235 -1.8235 -1.7770 -1.7770 3.8322 3.8322 4.0300 4.0300 4.0541 4.0541 5.8266 5.8266 5.8922 5.8922 6.7744 6.7744 6.9079 6.9079 6.9291 6.9291 7.2528 7.2528 9.6411 9.6411 9.6869 9.6869 9.7649 9.7649 10.3192 10.3193 k = 0.3806 0.3806 0.3806 ( 2761 PWs) bands (ev): -21.8797 -21.8797 -10.1325 -10.1325 -9.9547 -9.9547 -9.9332 -9.9332 -2.6382 -2.6382 -1.7523 -1.7523 -1.7095 -1.7095 3.8265 3.8265 4.0065 4.0065 4.0309 4.0309 5.7526 5.7526 5.8122 5.8122 6.7229 6.7229 6.9485 6.9485 6.9688 6.9688 7.2700 7.2700 9.6360 9.6360 9.6625 9.6625 9.7585 9.7585 10.2906 10.2906 k = 0.3881 0.3881 0.3881 ( 2761 PWs) bands (ev): -21.8763 -21.8763 -10.1513 -10.1513 -9.9718 -9.9718 -9.9528 -9.9528 -2.5785 -2.5785 -1.6838 -1.6838 -1.6445 -1.6445 3.8223 3.8223 3.9845 3.9845 4.0091 4.0091 5.6815 5.6815 5.7352 5.7352 6.6737 6.6737 6.9894 6.9894 7.0088 7.0088 7.2864 7.2864 9.6273 9.6273 9.6375 9.6375 9.7478 9.7478 10.2649 10.2650 k = 0.3955 0.3955 0.3955 ( 2755 PWs) bands (ev): -21.8730 -21.8730 -10.1690 -10.1690 -9.9879 -9.9879 -9.9713 -9.9713 -2.5215 -2.5215 -1.6180 -1.6180 -1.5825 -1.5825 3.8194 3.8194 3.9640 3.9640 3.9887 3.9887 5.6136 5.6136 5.6615 5.6615 6.6269 6.6269 7.0302 7.0302 7.0489 7.0489 7.3020 7.3020 9.6120 9.6120 9.6151 9.6151 9.7326 9.7326 10.2427 10.2427 k = 0.4030 0.4030 0.4030 ( 2752 PWs) bands (ev): -21.8699 -21.8699 -10.1856 -10.1856 -10.0029 -10.0029 -9.9885 -9.9885 -2.4676 -2.4676 -1.5553 -1.5553 -1.5236 -1.5236 3.8177 3.8177 3.9451 3.9451 3.9697 3.9697 5.5491 5.5491 5.5914 5.5914 6.5826 6.5826 7.0709 7.0709 7.0887 7.0887 7.3167 7.3167 9.5864 9.5864 9.5995 9.5995 9.7131 9.7131 10.2241 10.2242 k = 0.4104 0.4104 0.4104 ( 2758 PWs) bands (ev): -21.8671 -21.8671 -10.2010 -10.2010 -10.0169 -10.0169 -10.0046 -10.0046 -2.4167 -2.4167 -1.4959 -1.4959 -1.4679 -1.4679 3.8169 3.8169 3.9277 3.9277 3.9522 3.9522 5.4882 5.4882 5.5251 5.5251 6.5411 6.5411 7.1109 7.1109 7.1280 7.1280 7.3306 7.3306 9.5608 9.5608 9.5807 9.5807 9.6898 9.6898 10.2091 10.2091 k = 0.4179 0.4179 0.4179 ( 2755 PWs) bands (ev): -21.8644 -21.8644 -10.2152 -10.2152 -10.0297 -10.0297 -10.0194 -10.0194 -2.3693 -2.3693 -1.4400 -1.4400 -1.4158 -1.4158 3.8169 3.8169 3.9119 3.9119 3.9361 3.9361 5.4312 5.4312 5.4628 5.4628 6.5024 6.5024 7.1501 7.1501 7.1665 7.1665 7.3435 7.3435 9.5356 9.5356 9.5592 9.5592 9.6637 9.6637 10.1974 10.1975 k = 0.4254 0.4254 0.4254 ( 2767 PWs) bands (ev): -21.8619 -21.8619 -10.2283 -10.2283 -10.0415 -10.0415 -10.0329 -10.0329 -2.3253 -2.3253 -1.3880 -1.3880 -1.3673 -1.3673 3.8173 3.8173 3.8978 3.8978 3.9214 3.9214 5.3783 5.3783 5.4049 5.4049 6.4667 6.4667 7.1880 7.1880 7.2038 7.2038 7.3554 7.3554 9.5109 9.5109 9.5357 9.5357 9.6355 9.6355 10.1886 10.1886 k = 0.4328 0.4328 0.4328 ( 2779 PWs) bands (ev): -21.8597 -21.8597 -10.2401 -10.2401 -10.0522 -10.0522 -10.0452 -10.0452 -2.2849 -2.2849 -1.3400 -1.3400 -1.3228 -1.3228 3.8180 3.8180 3.8854 3.8854 3.9081 3.9081 5.3296 5.3296 5.3516 5.3516 6.4340 6.4340 7.2242 7.2242 7.2395 7.2395 7.3663 7.3663 9.4870 9.4870 9.5108 9.5108 9.6065 9.6065 10.1821 10.1821 k = 0.4403 0.4403 0.4403 ( 2785 PWs) bands (ev): -21.8577 -21.8577 -10.2508 -10.2508 -10.0618 -10.0618 -10.0562 -10.0562 -2.2483 -2.2483 -1.2963 -1.2963 -1.2823 -1.2823 3.8186 3.8186 3.8748 3.8748 3.8962 3.8962 5.2854 5.2854 5.3031 5.3031 6.4044 6.4044 7.2584 7.2584 7.2733 7.2733 7.3762 7.3762 9.4641 9.4641 9.4853 9.4853 9.5777 9.5777 10.1775 10.1775 k = 0.4478 0.4478 0.4478 ( 2785 PWs) bands (ev): -21.8559 -21.8559 -10.2602 -10.2602 -10.0702 -10.0702 -10.0660 -10.0660 -2.2157 -2.2157 -1.2571 -1.2571 -1.2462 -1.2462 3.8187 3.8187 3.8663 3.8663 3.8858 3.8858 5.2459 5.2459 5.2597 5.2597 6.3781 6.3781 7.2901 7.2901 7.3046 7.3046 7.3850 7.3850 9.4426 9.4426 9.4603 9.4603 9.5501 9.5501 10.1744 10.1744 k = 0.4552 0.4552 0.4552 ( 2797 PWs) bands (ev): -21.8543 -21.8543 -10.2684 -10.2684 -10.0776 -10.0776 -10.0745 -10.0745 -2.1872 -2.1872 -1.2226 -1.2226 -1.2144 -1.2144 3.8182 3.8182 3.8599 3.8599 3.8767 3.8767 5.2113 5.2113 5.2215 5.2215 6.3552 6.3552 7.3188 7.3188 7.3331 7.3331 7.3928 7.3928 9.4227 9.4227 9.4364 9.4364 9.5247 9.5247 10.1723 10.1723 k = 0.4627 0.4627 0.4627 ( 2794 PWs) bands (ev): -21.8530 -21.8530 -10.2753 -10.2753 -10.0838 -10.0838 -10.0816 -10.0816 -2.1628 -2.1628 -1.1931 -1.1931 -1.1873 -1.1873 3.8169 3.8169 3.8557 3.8557 3.8690 3.8690 5.1817 5.1817 5.1889 5.1889 6.3356 6.3356 7.3439 7.3439 7.3582 7.3582 7.3997 7.3997 9.4047 9.4047 9.4145 9.4145 9.5021 9.5021 10.1709 10.1709 k = 0.4701 0.4701 0.4701 ( 2800 PWs) bands (ev): -21.8519 -21.8519 -10.2810 -10.2810 -10.0889 -10.0889 -10.0875 -10.0875 -2.1427 -2.1427 -1.1687 -1.1687 -1.1649 -1.1649 3.8150 3.8150 3.8533 3.8533 3.8626 3.8626 5.1573 5.1573 5.1619 5.1619 6.3195 6.3195 7.3650 7.3650 7.3795 7.3795 7.4055 7.4055 9.3891 9.3891 9.3954 9.3954 9.4831 9.4831 10.1701 10.1701 k = 0.4776 0.4776 0.4776 ( 2800 PWs) bands (ev): -21.8511 -21.8511 -10.2854 -10.2854 -10.0929 -10.0929 -10.0921 -10.0921 -2.1270 -2.1270 -1.1495 -1.1495 -1.1474 -1.1474 3.8129 3.8129 3.8521 3.8521 3.8577 3.8577 5.1382 5.1382 5.1408 5.1408 6.3070 6.3070 7.3815 7.3815 7.3966 7.3966 7.4106 7.4106 9.3762 9.3762 9.3798 9.3798 9.4680 9.4680 10.1696 10.1696 k = 0.4851 0.4851 0.4851 ( 2800 PWs) bands (ev): -21.8505 -21.8505 -10.2886 -10.2886 -10.0957 -10.0957 -10.0954 -10.0954 -2.1157 -2.1157 -1.1357 -1.1357 -1.1348 -1.1348 3.8111 3.8111 3.8516 3.8516 3.8542 3.8542 5.1245 5.1245 5.1256 5.1256 6.2979 6.2979 7.3928 7.3928 7.4091 7.4091 7.4148 7.4148 9.3667 9.3667 9.3683 9.3683 9.4571 9.4571 10.1694 10.1694 k = 0.4925 0.4925 0.4925 ( 2800 PWs) bands (ev): -21.8501 -21.8501 -10.2905 -10.2905 -10.0974 -10.0974 -10.0973 -10.0973 -2.1089 -2.1089 -1.1274 -1.1274 -1.1272 -1.1272 3.8099 3.8099 3.8515 3.8515 3.8521 3.8521 5.1162 5.1162 5.1165 5.1165 6.2925 6.2925 7.3992 7.3992 7.4167 7.4167 7.4180 7.4180 9.3608 9.3608 9.3612 9.3612 9.4506 9.4506 10.1692 10.1695 k = 0.5000 0.5000 0.5000 ( 2800 PWs) bands (ev): -21.8500 -21.8500 -10.2911 -10.2911 -10.0980 -10.0980 -10.0980 -10.0980 -2.1066 -2.1066 -1.1246 -1.1246 -1.1246 -1.1246 3.8094 3.8094 3.8514 3.8514 3.8514 3.8514 5.1134 5.1134 5.1134 5.1134 6.2907 6.2907 7.4011 7.4011 7.4192 7.4192 7.4192 7.4192 9.3588 9.3588 9.3588 9.3588 9.4484 9.4484 10.1692 10.1692 k = 0.5000 0.5000 0.5000 ( 2800 PWs) bands (ev): -21.8500 -21.8500 -10.2911 -10.2911 -10.0980 -10.0980 -10.0980 -10.0980 -2.1066 -2.1066 -1.1246 -1.1246 -1.1246 -1.1246 3.8094 3.8094 3.8514 3.8514 3.8514 3.8514 5.1134 5.1134 5.1134 5.1134 6.2907 6.2907 7.4011 7.4011 7.4192 7.4192 7.4192 7.4192 9.3588 9.3588 9.3588 9.3588 9.4484 9.4484 10.1692 10.1692 k = 0.4909 0.5000 0.4909 ( 2800 PWs) bands (ev): -21.8501 -21.8501 -10.2905 -10.2905 -10.0977 -10.0977 -10.0971 -10.0971 -2.1089 -2.1089 -1.1285 -1.1285 -1.1260 -1.1260 3.8098 3.8098 3.8513 3.8513 3.8523 3.8523 5.1148 5.1148 5.1178 5.1178 6.2925 6.2925 7.3992 7.3992 7.4167 7.4167 7.4180 7.4180 9.3605 9.3605 9.3613 9.3613 9.4505 9.4505 10.1691 10.1691 k = 0.4818 0.5000 0.4818 ( 2800 PWs) bands (ev): -21.8504 -21.8504 -10.2886 -10.2886 -10.0968 -10.0968 -10.0943 -10.0943 -2.1156 -2.1156 -1.1401 -1.1401 -1.1301 -1.1301 3.8109 3.8109 3.8509 3.8509 3.8550 3.8550 5.1190 5.1190 5.1307 5.1307 6.2979 6.2979 7.3929 7.3929 7.4091 7.4091 7.4150 7.4150 9.3658 9.3658 9.3690 9.3690 9.4571 9.4571 10.1686 10.1686 k = 0.4727 0.5000 0.4727 ( 2800 PWs) bands (ev): -21.8511 -21.8511 -10.2856 -10.2856 -10.0953 -10.0953 -10.0897 -10.0897 -2.1269 -2.1269 -1.1594 -1.1594 -1.1367 -1.1367 3.8123 3.8123 3.8507 3.8507 3.8596 3.8596 5.1259 5.1259 5.1522 5.1522 6.3070 6.3070 7.3816 7.3816 7.3967 7.3967 7.4108 7.4108 9.3743 9.3743 9.3814 9.3814 9.4680 9.4680 10.1679 10.1679 k = 0.4636 0.5000 0.4636 ( 2800 PWs) bands (ev): -21.8519 -21.8519 -10.2814 -10.2814 -10.0931 -10.0931 -10.0833 -10.0833 -2.1429 -2.1429 -1.1860 -1.1860 -1.1457 -1.1457 3.8132 3.8132 3.8511 3.8511 3.8664 3.8664 5.1352 5.1352 5.1820 5.1820 6.3198 6.3198 7.3653 7.3653 7.3796 7.3796 7.4059 7.4059 9.3857 9.3857 9.3980 9.3980 9.4833 9.4833 10.1669 10.1670 k = 0.4545 0.5000 0.4545 ( 2800 PWs) bands (ev): -21.8530 -21.8530 -10.2762 -10.2762 -10.0901 -10.0901 -10.0751 -10.0751 -2.1635 -2.1635 -1.2199 -1.2199 -1.1567 -1.1567 3.8130 3.8130 3.8526 3.8526 3.8756 3.8756 5.1466 5.1466 5.2200 5.2200 6.3366 6.3366 7.3442 7.3442 7.3585 7.3585 7.4002 7.4002 9.3998 9.3998 9.4184 9.4184 9.5028 9.5028 10.1657 10.1657 k = 0.4455 0.5000 0.4455 ( 2784 PWs) bands (ev): -21.8543 -21.8543 -10.2700 -10.2700 -10.0862 -10.0862 -10.0650 -10.0650 -2.1890 -2.1890 -1.2608 -1.2608 -1.1695 -1.1695 3.8113 3.8113 3.8556 3.8556 3.8873 3.8873 5.1599 5.1599 5.2657 5.2657 6.3574 6.3574 7.3189 7.3189 7.3336 7.3336 7.3935 7.3935 9.4162 9.4162 9.4419 9.4419 9.5261 9.5261 10.1642 10.1643 k = 0.4364 0.5000 0.4364 ( 2784 PWs) bands (ev): -21.8558 -21.8558 -10.2632 -10.2632 -10.0812 -10.0812 -10.0531 -10.0531 -2.2194 -2.2194 -1.3082 -1.3082 -1.1838 -1.1838 3.8081 3.8081 3.8603 3.8603 3.9015 3.9015 5.1746 5.1746 5.3188 5.3188 6.3825 6.3825 7.2897 7.2897 7.3055 7.3055 7.3857 7.3857 9.4346 9.4346 9.4679 9.4679 9.5527 9.5527 10.1624 10.1625 k = 0.4273 0.5000 0.4273 ( 2780 PWs) bands (ev): -21.8576 -21.8576 -10.2558 -10.2558 -10.0750 -10.0750 -10.0394 -10.0394 -2.2549 -2.2549 -1.3619 -1.3619 -1.1991 -1.1991 3.8037 3.8037 3.8663 3.8663 3.9183 3.9183 5.1903 5.1903 5.3791 5.3791 6.4121 6.4121 7.2569 7.2569 7.2750 7.2750 7.3767 7.3767 9.4549 9.4549 9.4958 9.4958 9.5818 9.5818 10.1605 10.1606 k = 0.4182 0.5000 0.4182 ( 2772 PWs) bands (ev): -21.8595 -21.8595 -10.2482 -10.2482 -10.0673 -10.0673 -10.0239 -10.0239 -2.2953 -2.2953 -1.4215 -1.4215 -1.2151 -1.2151 3.7985 3.7985 3.8735 3.8735 3.9376 3.9376 5.2066 5.2066 5.4460 5.4460 6.4462 6.4462 7.2210 7.2210 7.2423 7.2423 7.3665 7.3665 9.4771 9.4771 9.5250 9.5250 9.6128 9.6128 10.1582 10.1582 k = 0.4091 0.5000 0.4091 ( 2768 PWs) bands (ev): -21.8617 -21.8617 -10.2405 -10.2405 -10.0579 -10.0579 -10.0066 -10.0066 -2.3409 -2.3409 -1.4866 -1.4866 -1.2314 -1.2314 3.7928 3.7928 3.8819 3.8819 3.9593 3.9593 5.2232 5.2232 5.5191 5.5191 6.4849 6.4849 7.1822 7.1822 7.2082 7.2082 7.3551 7.3551 9.5010 9.5010 9.5547 9.5547 9.6450 9.6450 10.1558 10.1558 k = 0.4000 0.5000 0.4000 ( 2772 PWs) bands (ev): -21.8641 -21.8641 -10.2331 -10.2331 -10.0466 -10.0466 -9.9875 -9.9875 -2.3915 -2.3915 -1.5567 -1.5567 -1.2479 -1.2479 3.7869 3.7869 3.8913 3.8913 3.9833 3.9833 5.2396 5.2396 5.5981 5.5981 6.5285 6.5285 7.1410 7.1410 7.1728 7.1728 7.3423 7.3423 9.5266 9.5266 9.5840 9.5840 9.6781 9.6781 10.1532 10.1533 k = 0.3909 0.5000 0.3909 ( 2764 PWs) bands (ev): -21.8667 -21.8667 -10.2261 -10.2261 -10.0332 -10.0332 -9.9666 -9.9666 -2.4470 -2.4470 -1.6315 -1.6315 -1.2641 -1.2641 3.7812 3.7812 3.9017 3.9017 4.0095 4.0095 5.2555 5.2555 5.6823 5.6823 6.5768 6.5768 7.0976 7.0976 7.1366 7.1366 7.3282 7.3282 9.5538 9.5538 9.6119 9.6119 9.7121 9.7121 10.1505 10.1506 k = 0.3818 0.5000 0.3818 ( 2764 PWs) bands (ev): -21.8694 -21.8694 -10.2198 -10.2198 -10.0175 -10.0175 -9.9440 -9.9440 -2.5073 -2.5073 -1.7106 -1.7106 -1.2801 -1.2801 3.7758 3.7758 3.9131 3.9131 4.0379 4.0379 5.2708 5.2708 5.7715 5.7715 6.6299 6.6299 7.0525 7.0525 7.0998 7.0998 7.3127 7.3127 9.5825 9.5825 9.6373 9.6373 9.7472 9.7472 10.1477 10.1477 k = 0.3727 0.5000 0.3727 ( 2772 PWs) bands (ev): -21.8724 -21.8724 -10.2142 -10.2142 -9.9995 -9.9995 -9.9196 -9.9196 -2.5721 -2.5721 -1.7935 -1.7935 -1.2955 -1.2955 3.7710 3.7710 3.9254 3.9254 4.0683 4.0683 5.2852 5.2852 5.8652 5.8652 6.6876 6.6876 7.0059 7.0059 7.0626 7.0626 7.2957 7.2957 9.6125 9.6125 9.6596 9.6596 9.7837 9.7837 10.1449 10.1449 k = 0.3636 0.5000 0.3636 ( 2768 PWs) bands (ev): -21.8755 -21.8755 -10.2094 -10.2094 -9.9791 -9.9791 -9.8935 -9.8935 -2.6413 -2.6413 -1.8800 -1.8800 -1.3103 -1.3103 3.7670 3.7670 3.9388 3.9388 4.1007 4.1007 5.2987 5.2987 5.9629 5.9629 6.7497 6.7497 6.9582 6.9582 7.0253 7.0253 7.2773 7.2773 9.6434 9.6434 9.6787 9.6787 9.8215 9.8215 10.1420 10.1420 k = 0.3545 0.5000 0.3545 ( 2766 PWs) bands (ev): -21.8787 -21.8787 -10.2054 -10.2054 -9.9564 -9.9564 -9.8657 -9.8657 -2.7145 -2.7145 -1.9696 -1.9696 -1.3244 -1.3244 3.7640 3.7640 3.9532 3.9532 4.1351 4.1351 5.3110 5.3110 6.0643 6.0643 6.8158 6.8158 6.9096 6.9096 6.9881 6.9881 7.2574 7.2574 9.6737 9.6737 9.6959 9.6959 9.8607 9.8607 10.1392 10.1392 k = 0.3455 0.5000 0.3455 ( 2766 PWs) bands (ev): -21.8821 -21.8821 -10.2021 -10.2021 -9.9314 -9.9314 -9.8362 -9.8362 -2.7914 -2.7914 -2.0620 -2.0620 -1.3379 -1.3379 3.7623 3.7623 3.9687 3.9687 4.1713 4.1713 5.3224 5.3224 6.1688 6.1688 6.8596 6.8596 6.8864 6.8864 6.9513 6.9513 7.2359 7.2359 9.6962 9.6962 9.7187 9.7187 9.9008 9.9008 10.1366 10.1366 k = 0.3364 0.5000 0.3364 ( 2766 PWs) bands (ev): -21.8856 -21.8856 -10.1996 -10.1996 -9.9043 -9.9043 -9.8050 -9.8050 -2.8718 -2.8718 -2.1568 -2.1568 -1.3507 -1.3507 3.7619 3.7619 3.9851 3.9851 4.2093 4.2093 5.3327 5.3327 6.2762 6.2762 6.8103 6.8103 6.9123 6.9123 6.9619 6.9619 7.2129 7.2129 9.7073 9.7073 9.7509 9.7509 9.9416 9.9416 10.1342 10.1342 k = 0.3273 0.5000 0.3273 ( 2772 PWs) bands (ev): -21.8893 -21.8893 -10.1976 -10.1976 -9.8752 -9.8752 -9.7722 -9.7722 -2.9553 -2.9553 -2.2538 -2.2538 -1.3628 -1.3628 3.7631 3.7631 4.0027 4.0027 4.2490 4.2490 5.3420 5.3420 6.3860 6.3860 6.7603 6.7603 6.8764 6.8764 7.0383 7.0383 7.1883 7.1883 9.7135 9.7135 9.7862 9.7862 9.9826 9.9826 10.1322 10.1322 k = 0.3182 0.5000 0.3182 ( 2772 PWs) bands (ev): -21.8930 -21.8930 -10.1962 -10.1962 -9.8442 -9.8442 -9.7378 -9.7378 -3.0416 -3.0416 -2.3527 -2.3527 -1.3743 -1.3743 3.7662 3.7662 4.0212 4.0212 4.2902 4.2902 5.3503 5.3503 6.4978 6.4978 6.7101 6.7101 6.8403 6.8403 7.1179 7.1179 7.1627 7.1627 9.7170 9.7170 9.8228 9.8228 10.0232 10.0232 10.1312 10.1312 k = 0.3091 0.5000 0.3091 ( 2776 PWs) bands (ev): -21.8969 -21.8969 -10.1953 -10.1953 -9.8114 -9.8114 -9.7018 -9.7018 -3.1303 -3.1303 -2.4531 -2.4531 -1.3852 -1.3852 3.7711 3.7711 4.0409 4.0409 4.3329 4.3329 5.3579 5.3579 6.6109 6.6109 6.6601 6.6601 6.8048 6.8048 7.1331 7.1331 7.2024 7.2024 9.7184 9.7184 9.8602 9.8602 10.0620 10.0620 10.1324 10.1324 k = 0.3000 0.5000 0.3000 ( 2776 PWs) bands (ev): -21.9008 -21.9008 -10.1949 -10.1949 -9.7769 -9.7769 -9.6642 -9.6642 -3.2212 -3.2212 -2.5547 -2.5547 -1.3955 -1.3955 3.7781 3.7781 4.0617 4.0617 4.3771 4.3771 5.3648 5.3648 6.6103 6.6103 6.7216 6.7216 6.7736 6.7736 7.1039 7.1039 7.2875 7.2875 9.7181 9.7181 9.8981 9.8981 10.0938 10.0938 10.1410 10.1410 k = 0.2909 0.5000 0.2909 ( 2776 PWs) bands (ev): -21.9048 -21.9048 -10.1948 -10.1948 -9.7407 -9.7407 -9.6252 -9.6252 -3.3140 -3.3140 -2.6574 -2.6574 -1.4052 -1.4052 3.7874 3.7874 4.0835 4.0835 4.4224 4.4224 5.3710 5.3710 6.5609 6.5609 6.7298 6.7298 6.8461 6.8461 7.0726 7.0726 7.3748 7.3748 9.7165 9.7165 9.9364 9.9364 10.1088 10.1088 10.1667 10.1667 k = 0.2818 0.5000 0.2818 ( 2772 PWs) bands (ev): -21.9088 -21.9088 -10.1951 -10.1951 -9.7031 -9.7031 -9.5847 -9.5847 -3.4084 -3.4084 -2.7609 -2.7609 -1.4145 -1.4145 3.7989 3.7989 4.1065 4.1065 4.4690 4.4690 5.3767 5.3767 6.5120 6.5120 6.6962 6.6962 6.9616 6.9616 7.0397 7.0397 7.4639 7.4639 9.7138 9.7138 9.9744 9.9744 10.1136 10.1136 10.2032 10.2032 k = 0.2727 0.5000 0.2727 ( 2768 PWs) bands (ev): -21.9129 -21.9129 -10.1956 -10.1956 -9.6641 -9.6641 -9.5428 -9.5428 -3.5041 -3.5041 -2.8650 -2.8650 -1.4233 -1.4233 3.8130 3.8130 4.1306 4.1306 4.5166 4.5166 5.3819 5.3819 6.4637 6.4637 6.6619 6.6619 7.0047 7.0047 7.0788 7.0788 7.5544 7.5544 9.7102 9.7102 10.0116 10.0116 10.1168 10.1168 10.2424 10.2424 k = 0.2636 0.5000 0.2636 ( 2770 PWs) bands (ev): -21.9170 -21.9170 -10.1965 -10.1965 -9.6237 -9.6237 -9.4996 -9.4996 -3.6008 -3.6008 -2.9693 -2.9693 -1.4317 -1.4317 3.8295 3.8295 4.1559 4.1559 4.5650 4.5650 5.3867 5.3867 6.4161 6.4161 6.6278 6.6278 6.9684 6.9684 7.1959 7.1959 7.6459 7.6459 9.7059 9.7059 10.0458 10.0458 10.1224 10.1224 10.2820 10.2820 k = 0.2545 0.5000 0.2545 ( 2762 PWs) bands (ev): -21.9211 -21.9211 -10.1976 -10.1976 -9.5820 -9.5820 -9.4551 -9.4551 -3.6983 -3.6983 -3.0737 -3.0737 -1.4398 -1.4398 3.8487 3.8487 4.1823 4.1823 4.6143 4.6143 5.3913 5.3913 6.3694 6.3694 6.5938 6.5938 6.9303 6.9303 7.3130 7.3130 7.7384 7.7384 9.7011 9.7011 10.0725 10.0725 10.1356 10.1356 10.3214 10.3214 k = 0.2455 0.5000 0.2455 ( 2766 PWs) bands (ev): -21.9252 -21.9252 -10.1989 -10.1989 -9.5392 -9.5392 -9.4094 -9.4094 -3.7963 -3.7963 -3.1780 -3.1780 -1.4474 -1.4474 3.8706 3.8706 4.2098 4.2098 4.6641 4.6641 5.3956 5.3956 6.3236 6.3236 6.5601 6.5601 6.8907 6.8907 7.4294 7.4294 7.8313 7.8313 9.6958 9.6958 10.0872 10.0872 10.1609 10.1609 10.3603 10.3603 k = 0.2364 0.5000 0.2364 ( 2778 PWs) bands (ev): -21.9293 -21.9293 -10.2004 -10.2004 -9.4954 -9.4954 -9.3625 -9.3625 -3.8947 -3.8947 -3.2820 -3.2820 -1.4547 -1.4547 3.8951 3.8951 4.2385 4.2385 4.7144 4.7144 5.3998 5.3998 6.2788 6.2788 6.5265 6.5265 6.8494 6.8494 7.5450 7.5450 7.9245 7.9245 9.6903 9.6903 10.0937 10.0937 10.1944 10.1944 10.3984 10.3984 k = 0.2273 0.5000 0.2273 ( 2772 PWs) bands (ev): -21.9334 -21.9334 -10.2021 -10.2021 -9.4506 -9.4506 -9.3146 -9.3146 -3.9931 -3.9931 -3.3854 -3.3854 -1.4617 -1.4617 3.9225 3.9225 4.2684 4.2684 4.7650 4.7650 5.4039 5.4039 6.2351 6.2351 6.4931 6.4931 6.8065 6.8065 7.6594 7.6594 8.0178 8.0178 9.6845 9.6845 10.0970 10.0970 10.2309 10.2309 10.4358 10.4358 k = 0.2182 0.5000 0.2182 ( 2772 PWs) bands (ev): -21.9374 -21.9374 -10.2039 -10.2039 -9.4050 -9.4050 -9.2657 -9.2657 -4.0914 -4.0914 -3.4881 -3.4881 -1.4683 -1.4683 3.9525 3.9525 4.2994 4.2994 4.8158 4.8158 5.4079 5.4079 6.1926 6.1926 6.4597 6.4597 6.7622 6.7622 7.7723 7.7723 8.1109 8.1109 9.6786 9.6786 10.0992 10.0992 10.2682 10.2682 10.4721 10.4721 k = 0.2091 0.5000 0.2091 ( 2768 PWs) bands (ev): -21.9414 -21.9414 -10.2059 -10.2059 -9.3586 -9.3586 -9.2160 -9.2160 -4.1893 -4.1893 -3.5898 -3.5898 -1.4747 -1.4747 3.9854 3.9854 4.3316 4.3316 4.8664 4.8664 5.4119 5.4119 6.1514 6.1514 6.4263 6.4263 6.7164 6.7164 7.8832 7.8832 8.2035 8.2035 9.6726 9.6726 10.1010 10.1010 10.3048 10.3048 10.5056 10.5056 k = 0.2000 0.5000 0.2000 ( 2772 PWs) bands (ev): -21.9453 -21.9453 -10.2079 -10.2079 -9.3116 -9.3116 -9.1655 -9.1655 -4.2866 -4.2866 -3.6904 -3.6904 -1.4808 -1.4808 4.0209 4.0209 4.3649 4.3649 4.9168 4.9168 5.4159 5.4159 6.1115 6.1115 6.3928 6.3928 6.6693 6.6693 7.9920 7.9920 8.2954 8.2954 9.6667 9.6667 10.1026 10.1026 10.3388 10.3388 10.4957 10.4957 k = 0.1909 0.5000 0.1909 ( 2772 PWs) bands (ev): -21.9491 -21.9491 -10.2101 -10.2101 -9.2641 -9.2641 -9.1143 -9.1143 -4.3830 -4.3830 -3.7895 -3.7895 -1.4866 -1.4866 4.0591 4.0591 4.3994 4.3994 4.9667 4.9667 5.4201 5.4201 6.0730 6.0730 6.3590 6.3590 6.6209 6.6209 8.0983 8.0983 8.3864 8.3864 9.6608 9.6608 10.1042 10.1042 10.3650 10.3650 10.4744 10.4744 k = 0.1818 0.5000 0.1818 ( 2764 PWs) bands (ev): -21.9528 -21.9528 -10.2123 -10.2123 -9.2163 -9.2163 -9.0627 -9.0627 -4.4784 -4.4784 -3.8870 -3.8870 -1.4921 -1.4921 4.1000 4.1000 4.4350 4.4350 5.0159 5.0159 5.4244 5.4244 6.0359 6.0359 6.3251 6.3251 6.5713 6.5713 8.2017 8.2017 8.4763 8.4763 9.6551 9.6551 10.1057 10.1057 10.3690 10.3690 10.4705 10.4705 k = 0.1727 0.5000 0.1727 ( 2768 PWs) bands (ev): -21.9565 -21.9565 -10.2146 -10.2146 -9.1682 -9.1682 -9.0107 -9.0107 -4.5725 -4.5725 -3.9827 -3.9827 -1.4974 -1.4974 4.1433 4.1433 4.4718 4.4718 5.0641 5.0641 5.4289 5.4289 6.0003 6.0003 6.2907 6.2907 6.5206 6.5206 8.3020 8.3020 8.5647 8.5647 9.6494 9.6494 10.1069 10.1069 10.3448 10.3448 10.4908 10.4908 k = 0.1636 0.5000 0.1636 ( 2768 PWs) bands (ev): -21.9600 -21.9600 -10.2169 -10.2169 -9.1202 -9.1202 -8.9585 -8.9585 -4.6651 -4.6651 -4.0763 -4.0763 -1.5024 -1.5024 4.1891 4.1891 4.5096 4.5096 5.1110 5.1110 5.4338 5.4338 5.9662 5.9662 6.2559 6.2559 6.4689 6.4689 8.3988 8.3988 8.6515 8.6515 9.6440 9.6440 10.1076 10.1076 10.3068 10.3068 10.5216 10.5217 k = 0.1545 0.5000 0.1545 ( 2764 PWs) bands (ev): -21.9634 -21.9634 -10.2192 -10.2192 -9.0722 -9.0722 -8.9062 -8.9062 -4.7559 -4.7559 -4.1676 -4.1676 -1.5071 -1.5071 4.2372 4.2372 4.5485 4.5485 5.1563 5.1563 5.4391 5.4391 5.9338 5.9338 6.2206 6.2206 6.4163 6.4163 8.4920 8.4920 8.7363 8.7363 9.6388 9.6388 10.1068 10.1068 10.2640 10.2640 10.5554 10.5554 k = 0.1455 0.5000 0.1455 ( 2766 PWs) bands (ev): -21.9667 -21.9667 -10.2215 -10.2215 -9.0247 -9.0247 -8.8542 -8.8542 -4.8447 -4.8447 -4.2562 -4.2562 -1.5116 -1.5116 4.2874 4.2874 4.5885 4.5885 5.1997 5.1997 5.4451 5.4451 5.9030 5.9030 6.1846 6.1846 6.3629 6.3629 8.5811 8.5811 8.8188 8.8188 9.6338 9.6338 10.1025 10.1025 10.2210 10.2210 10.5899 10.5899 k = 0.1364 0.5000 0.1364 ( 2770 PWs) bands (ev): -21.9698 -21.9698 -10.2238 -10.2238 -8.9777 -8.9777 -8.8026 -8.8026 -4.9311 -4.9311 -4.3421 -4.3421 -1.5159 -1.5159 4.3397 4.3397 4.6295 4.6295 5.2404 5.2404 5.4520 5.4520 5.8739 5.8739 6.1478 6.1478 6.3089 6.3089 8.6661 8.6661 8.8987 8.8987 9.6291 9.6291 10.0896 10.0896 10.1845 10.1845 10.6241 10.6241 k = 0.1273 0.5000 0.1273 ( 2770 PWs) bands (ev): -21.9728 -21.9728 -10.2261 -10.2261 -8.9315 -8.9315 -8.7516 -8.7516 -5.0149 -5.0149 -4.4248 -4.4248 -1.5198 -1.5198 4.3937 4.3937 4.6714 4.6714 5.2781 5.2781 5.4603 5.4603 5.8465 5.8465 6.1103 6.1103 6.2543 6.2543 8.7467 8.7467 8.9757 8.9757 9.6246 9.6246 10.0608 10.0608 10.1627 10.1627 10.6576 10.6576 k = 0.1182 0.5000 0.1182 ( 2772 PWs) bands (ev): -21.9756 -21.9756 -10.2282 -10.2282 -8.8864 -8.8864 -8.7016 -8.7016 -5.0957 -5.0957 -4.5040 -4.5040 -1.5235 -1.5235 4.4492 4.4492 4.7143 4.7143 5.3117 5.3117 5.4706 5.4706 5.8209 5.8209 6.0718 6.0718 6.1994 6.1994 8.8226 8.8226 9.0494 9.0494 9.6204 9.6204 10.0185 10.0185 10.1541 10.1541 10.6902 10.6902 k = 0.1091 0.5000 0.1091 ( 2764 PWs) bands (ev): -21.9782 -21.9782 -10.2303 -10.2303 -8.8427 -8.8427 -8.6528 -8.6528 -5.1732 -5.1732 -4.5794 -4.5794 -1.5270 -1.5270 4.5060 4.5060 4.7579 4.7579 5.3405 5.3405 5.4834 5.4834 5.7971 5.7971 6.0325 6.0325 6.1442 6.1442 8.8938 8.8938 9.1194 9.1194 9.6166 9.6166 9.9702 9.9702 10.1518 10.1518 10.7216 10.7216 k = 0.1000 0.5000 0.1000 ( 2758 PWs) bands (ev): -21.9806 -21.9806 -10.2323 -10.2323 -8.8007 -8.8007 -8.6056 -8.6056 -5.2470 -5.2470 -4.6508 -4.6508 -1.5302 -1.5302 4.5638 4.5638 4.8023 4.8023 5.3639 5.3639 5.4992 5.4992 5.7751 5.7751 5.9922 5.9922 6.0890 6.0890 8.9601 8.9601 9.1853 9.1853 9.6130 9.6130 9.9204 9.9204 10.1520 10.1520 10.7515 10.7515 k = 0.0909 0.5000 0.0909 ( 2760 PWs) bands (ev): -21.9829 -21.9829 -10.2342 -10.2342 -8.7606 -8.7606 -8.5603 -8.5603 -5.3167 -5.3167 -4.7176 -4.7176 -1.5331 -1.5331 4.6222 4.6222 4.8473 4.8473 5.3818 5.3818 5.5178 5.5178 5.7550 5.7550 5.9510 5.9510 6.0341 6.0341 9.0212 9.0212 9.2468 9.2468 9.6098 9.6098 9.8713 9.8713 10.1534 10.1534 10.7797 10.7797 k = 0.0818 0.5000 0.0818 ( 2764 PWs) bands (ev): -21.9849 -21.9849 -10.2359 -10.2359 -8.7229 -8.7229 -8.5173 -8.5173 -5.3819 -5.3819 -4.7797 -4.7797 -1.5357 -1.5357 4.6808 4.6808 4.8926 4.8926 5.3952 5.3952 5.5381 5.5381 5.7368 5.7368 5.9091 5.9091 5.9795 5.9795 9.0771 9.0771 9.3036 9.3036 9.6069 9.6069 9.8241 9.8241 10.1553 10.1553 10.8059 10.8059 k = 0.0727 0.5000 0.0727 ( 2764 PWs) bands (ev): -21.9868 -21.9868 -10.2375 -10.2375 -8.6878 -8.6878 -8.4771 -8.4771 -5.4421 -5.4421 -4.8366 -4.8366 -1.5381 -1.5381 4.7391 4.7391 4.9382 4.9382 5.4050 5.4050 5.5589 5.5589 5.7206 5.7206 5.8664 5.8664 5.9258 5.9258 9.1275 9.1275 9.3552 9.3552 9.6043 9.6043 9.7797 9.7797 10.1573 10.1573 10.8299 10.8299 k = 0.0636 0.5000 0.0636 ( 2766 PWs) bands (ev): -21.9885 -21.9885 -10.2390 -10.2390 -8.6558 -8.6558 -8.4401 -8.4401 -5.4968 -5.4968 -4.8879 -4.8879 -1.5402 -1.5402 4.7964 4.7964 4.9837 4.9837 5.4122 5.4122 5.5787 5.5787 5.7065 5.7065 5.8235 5.8235 5.8733 5.8733 9.1724 9.1724 9.4015 9.4015 9.6021 9.6021 9.7390 9.7390 10.1594 10.1594 10.8514 10.8515 k = 0.0545 0.5000 0.0545 ( 2770 PWs) bands (ev): -21.9899 -21.9899 -10.2403 -10.2403 -8.6271 -8.6271 -8.4068 -8.4068 -5.5456 -5.5456 -4.9332 -4.9332 -1.5420 -1.5420 4.8519 4.8519 5.0285 5.0285 5.4176 5.4176 5.5968 5.5968 5.6945 5.6945 5.7806 5.7806 5.8226 5.8226 9.2116 9.2116 9.4420 9.4420 9.6002 9.6002 9.7025 9.7025 10.1614 10.1614 10.8701 10.8702 k = 0.0455 0.5000 0.0455 ( 2770 PWs) bands (ev): -21.9912 -21.9912 -10.2414 -10.2414 -8.6022 -8.6022 -8.3776 -8.3776 -5.5879 -5.5879 -4.9723 -4.9723 -1.5436 -1.5436 4.9046 4.9046 5.0721 5.0721 5.4217 5.4217 5.6123 5.6123 5.6848 5.6848 5.7387 5.7387 5.7746 5.7746 9.2450 9.2450 9.4767 9.4767 9.5987 9.5987 9.6707 9.6707 10.1631 10.1631 10.8860 10.8861 k = 0.0364 0.5000 0.0364 ( 2766 PWs) bands (ev): -21.9922 -21.9922 -10.2423 -10.2423 -8.5813 -8.5813 -8.3529 -8.3529 -5.6233 -5.6233 -5.0048 -5.0048 -1.5449 -1.5449 4.9530 4.9530 5.1133 5.1133 5.4248 5.4248 5.6242 5.6242 5.6775 5.6775 5.6991 5.6991 5.7306 5.7306 9.2724 9.2724 9.5052 9.5052 9.5975 9.5975 9.6442 9.6442 10.1646 10.1646 10.8990 10.8990 k = 0.0273 0.5000 0.0273 ( 2762 PWs) bands (ev): -21.9929 -21.9929 -10.2430 -10.2430 -8.5648 -8.5648 -8.3333 -8.3333 -5.6513 -5.6513 -5.0304 -5.0304 -1.5459 -1.5459 4.9952 4.9952 5.1506 5.1506 5.4270 5.4270 5.6315 5.6315 5.6617 5.6617 5.6751 5.6751 5.6922 5.6922 9.2938 9.2938 9.5273 9.5273 9.5966 9.5966 9.6234 9.6234 10.1659 10.1659 10.9089 10.9089 k = 0.0182 0.5000 0.0182 ( 2762 PWs) bands (ev): -21.9935 -21.9935 -10.2435 -10.2435 -8.5528 -8.5528 -8.3190 -8.3190 -5.6716 -5.6716 -5.0488 -5.0488 -1.5466 -1.5466 5.0286 5.0286 5.1813 5.1813 5.4285 5.4285 5.6264 5.6264 5.6413 5.6413 5.6618 5.6618 5.6734 5.6734 9.3091 9.3091 9.5428 9.5428 9.5961 9.5961 9.6086 9.6086 10.1668 10.1668 10.9160 10.9160 k = 0.0091 0.5000 0.0091 ( 2762 PWs) bands (ev): -21.9939 -21.9939 -10.2438 -10.2438 -8.5455 -8.5455 -8.3103 -8.3103 -5.6839 -5.6839 -5.0600 -5.0600 -1.5470 -1.5470 5.0504 5.0504 5.2022 5.2022 5.4294 5.4294 5.6083 5.6083 5.6382 5.6382 5.6441 5.6441 5.6737 5.6737 9.3183 9.3183 9.5519 9.5519 9.5956 9.5956 9.6002 9.6002 10.1673 10.1673 10.9202 10.9202 k = 0.0000 0.5000-0.0000 ( 2762 PWs) bands (ev): -21.9940 -21.9940 -10.2439 -10.2439 -8.5430 -8.5430 -8.3073 -8.3073 -5.6880 -5.6880 -5.0637 -5.0637 -1.5471 -1.5471 5.0580 5.0580 5.2097 5.2097 5.4296 5.4296 5.6012 5.6012 5.6334 5.6334 5.6419 5.6419 5.6740 5.6740 9.3214 9.3214 9.5547 9.5547 9.5950 9.5950 9.5979 9.5979 10.1675 10.1675 10.9216 10.9216 k = 0.5000 0.5000-0.0000 ( 2752 PWs) bands (ev): -21.9229 -21.9229 -10.2392 -10.2392 -10.1080 -10.1080 -8.4353 -8.4353 -5.3198 -5.3198 -1.7878 -1.7878 -1.1940 -1.1940 3.1369 3.1369 5.0004 5.0004 5.0067 5.0067 5.0958 5.0958 5.6813 5.6813 5.8436 5.8436 5.8658 5.8658 7.1443 7.1443 9.5179 9.5179 9.7455 9.7455 9.8588 9.8588 10.6021 10.6021 10.8709 10.8709 k = 0.5000 0.5000 0.0128 ( 2752 PWs) bands (ev): -21.9228 -21.9228 -10.2392 -10.2392 -10.1080 -10.1080 -8.4404 -8.4404 -5.3124 -5.3124 -1.7877 -1.7877 -1.1939 -1.1939 3.1379 3.1379 4.9959 4.9959 5.0021 5.0021 5.0958 5.0958 5.6815 5.6815 5.8485 5.8485 5.8705 5.8705 7.1447 7.1447 9.5106 9.5106 9.7461 9.7461 9.8593 9.8593 10.6014 10.6014 10.8684 10.8684 k = 0.5000 0.5000 0.0256 ( 2744 PWs) bands (ev): -21.9224 -21.9224 -10.2392 -10.2392 -10.1080 -10.1080 -8.4555 -8.4555 -5.2903 -5.2903 -1.7872 -1.7872 -1.1936 -1.1936 3.1410 3.1410 4.9827 4.9827 4.9888 4.9888 5.0959 5.0959 5.6821 5.6821 5.8628 5.8628 5.8846 5.8846 7.1458 7.1458 9.4893 9.4893 9.7476 9.7476 9.8607 9.8607 10.5993 10.5993 10.8611 10.8611 k = 0.5000 0.5000 0.0385 ( 2736 PWs) bands (ev): -21.9219 -21.9219 -10.2392 -10.2392 -10.1079 -10.1079 -8.4802 -8.4802 -5.2541 -5.2541 -1.7863 -1.7863 -1.1931 -1.1931 3.1460 3.1460 4.9616 4.9616 4.9675 4.9675 5.0959 5.0959 5.6832 5.6832 5.8857 5.8857 5.9071 5.9071 7.1478 7.1478 9.4550 9.4550 9.7492 9.7492 9.8630 9.8630 10.5958 10.5958 10.8489 10.8489 k = 0.5000 0.5000 0.0513 ( 2748 PWs) bands (ev): -21.9211 -21.9211 -10.2392 -10.2392 -10.1078 -10.1078 -8.5137 -8.5137 -5.2045 -5.2045 -1.7851 -1.7851 -1.1924 -1.1924 3.1530 3.1530 4.9338 4.9338 4.9396 4.9396 5.0961 5.0961 5.6846 5.6846 5.9159 5.9159 5.9368 5.9368 7.1504 7.1504 9.4087 9.4087 9.7499 9.7499 9.8663 9.8663 10.5909 10.5909 10.8321 10.8321 k = 0.5000 0.5000 0.0641 ( 2752 PWs) bands (ev): -21.9200 -21.9200 -10.2392 -10.2392 -10.1076 -10.1076 -8.5551 -8.5551 -5.1425 -5.1425 -1.7835 -1.7835 -1.1914 -1.1914 3.1620 3.1620 4.9005 4.9005 4.9062 4.9062 5.0963 5.0963 5.6864 5.6864 5.9522 5.9522 5.9726 5.9726 7.1539 7.1539 9.3514 9.3514 9.7492 9.7492 9.8704 9.8704 10.5847 10.5847 10.8108 10.8108 k = 0.5000 0.5000 0.0769 ( 2752 PWs) bands (ev): -21.9188 -21.9188 -10.2391 -10.2391 -10.1075 -10.1075 -8.6034 -8.6034 -5.0691 -5.0691 -1.7816 -1.7816 -1.1903 -1.1903 3.1729 3.1729 4.8628 4.8628 4.8686 4.8686 5.0965 5.0965 5.6885 5.6885 5.9934 5.9934 6.0133 6.0133 7.1580 7.1580 9.2838 9.2838 9.7469 9.7469 9.8754 9.8754 10.5770 10.5770 10.7851 10.7851 k = 0.5000 0.5000 0.0897 ( 2756 PWs) bands (ev): -21.9174 -21.9174 -10.2391 -10.2391 -10.1073 -10.1073 -8.6575 -8.6575 -4.9854 -4.9854 -1.7793 -1.7793 -1.1890 -1.1890 3.1857 3.1857 4.8219 4.8219 4.8279 4.8279 5.0969 5.0969 5.6909 5.6909 6.0384 6.0384 6.0579 6.0579 7.1629 7.1629 9.2064 9.2064 9.7428 9.7428 9.8812 9.8812 10.5680 10.5680 10.7553 10.7553 k = 0.5000 0.5000 0.1026 ( 2756 PWs) bands (ev): -21.9157 -21.9157 -10.2391 -10.2391 -10.1070 -10.1070 -8.7165 -8.7165 -4.8926 -4.8926 -1.7766 -1.7766 -1.1875 -1.1875 3.2002 3.2002 4.7786 4.7786 4.7848 4.7848 5.0973 5.0973 5.6936 5.6936 6.0864 6.0864 6.1055 6.1055 7.1684 7.1684 9.1199 9.1199 9.7371 9.7371 9.8877 9.8877 10.5577 10.5577 10.7217 10.7217 k = 0.5000 0.5000 0.1154 ( 2756 PWs) bands (ev): -21.9139 -21.9139 -10.2391 -10.2391 -10.1068 -10.1068 -8.7792 -8.7792 -4.7918 -4.7918 -1.7736 -1.7736 -1.1858 -1.1858 3.2165 3.2165 4.7335 4.7335 4.7402 4.7402 5.0977 5.0977 5.6965 5.6965 6.1367 6.1367 6.1554 6.1554 7.1746 7.1746 9.0247 9.0247 9.7298 9.7298 9.8950 9.8950 10.5459 10.5459 10.6846 10.6846 k = 0.5000 0.5000 0.1282 ( 2756 PWs) bands (ev): -21.9119 -21.9119 -10.2391 -10.2391 -10.1065 -10.1065 -8.8448 -8.8448 -4.6839 -4.6839 -1.7700 -1.7700 -1.1840 -1.1840 3.2344 3.2344 4.6873 4.6873 4.6945 4.6945 5.0982 5.0982 5.6996 5.6996 6.1888 6.1888 6.2071 6.2071 7.1815 7.1815 8.9214 8.9214 9.7211 9.7211 9.9030 9.9030 10.5325 10.5326 10.6442 10.6442 k = 0.5000 0.5000 0.1410 ( 2756 PWs) bands (ev): -21.9097 -21.9097 -10.2391 -10.2391 -10.1062 -10.1062 -8.9126 -8.9126 -4.5700 -4.5700 -1.7660 -1.7660 -1.1820 -1.1820 3.2539 3.2539 4.6404 4.6404 4.6483 4.6483 5.0987 5.0987 5.7026 5.7026 6.2422 6.2422 6.2601 6.2601 7.1889 7.1889 8.8108 8.8108 9.7111 9.7111 9.9115 9.9115 10.5175 10.5175 10.6009 10.6010 k = 0.5000 0.5000 0.1538 ( 2748 PWs) bands (ev): -21.9074 -21.9074 -10.2391 -10.2391 -10.1059 -10.1059 -8.9816 -8.9816 -4.4508 -4.4508 -1.7616 -1.7616 -1.1798 -1.1798 3.2749 3.2749 4.5933 4.5933 4.6018 4.6018 5.0993 5.0993 5.7057 5.7057 6.2966 6.2966 6.3141 6.3141 7.1969 7.1969 8.6934 8.6934 9.6999 9.6999 9.9205 9.9205 10.5002 10.5002 10.5550 10.5551 k = 0.5000 0.5000 0.1667 ( 2736 PWs) bands (ev): -21.9049 -21.9049 -10.2392 -10.2392 -10.1055 -10.1055 -9.0514 -9.0514 -4.3273 -4.3273 -1.7565 -1.7565 -1.1775 -1.1775 3.2972 3.2972 4.5462 4.5462 4.5555 4.5555 5.0999 5.0999 5.7086 5.7086 6.3517 6.3517 6.3688 6.3688 7.2054 7.2054 8.5699 8.5699 9.6877 9.6877 9.9299 9.9299 10.4795 10.4795 10.5069 10.5069 k = 0.5000 0.5000 0.1795 ( 2744 PWs) bands (ev): -21.9023 -21.9023 -10.2393 -10.2393 -10.1052 -10.1052 -9.1214 -9.1214 -4.2002 -4.2002 -1.7509 -1.7509 -1.1751 -1.1751 3.3208 3.3208 4.4994 4.4994 4.5095 4.5095 5.1005 5.1005 5.7113 5.7113 6.4072 6.4072 6.4239 6.4239 7.2144 7.2144 8.4412 8.4412 9.6746 9.6746 9.9396 9.9396 10.4534 10.4534 10.4570 10.4570 k = 0.5000 0.5000 0.1923 ( 2760 PWs) bands (ev): -21.8997 -21.8997 -10.2395 -10.2395 -10.1048 -10.1048 -9.1910 -9.1910 -4.0702 -4.0702 -1.7446 -1.7446 -1.1727 -1.1727 3.3454 3.3454 4.4532 4.4532 4.4641 4.4641 5.1012 5.1012 5.7136 5.7136 6.4629 6.4629 6.4793 6.4793 7.2239 7.2239 8.3081 8.3081 9.6606 9.6606 9.9493 9.9493 10.4056 10.4056 10.4192 10.4192 k = 0.5000 0.5000 0.2051 ( 2752 PWs) bands (ev): -21.8969 -21.8969 -10.2397 -10.2397 -10.1044 -10.1044 -9.2597 -9.2597 -3.9381 -3.9381 -1.7376 -1.7376 -1.1701 -1.1701 3.3711 3.3711 4.4077 4.4077 4.4195 4.4195 5.1019 5.1019 5.7152 5.7152 6.5187 6.5187 6.5347 6.5347 7.2337 7.2337 8.1713 8.1713 9.6460 9.6460 9.9588 9.9588 10.3532 10.3532 10.3763 10.3763 k = 0.5000 0.5000 0.2179 ( 2752 PWs) bands (ev): -21.8941 -21.8941 -10.2400 -10.2400 -10.1040 -10.1040 -9.3273 -9.3273 -3.8046 -3.8046 -1.7297 -1.7297 -1.1674 -1.1674 3.3975 3.3975 4.3631 4.3631 4.3759 4.3759 5.1026 5.1026 5.7161 5.7161 6.5744 6.5744 6.5901 6.5901 7.2438 7.2438 8.0317 8.0317 9.6309 9.6309 9.9678 9.9678 10.3005 10.3005 10.3272 10.3272 k = 0.5000 0.5000 0.2308 ( 2760 PWs) bands (ev): -21.8912 -21.8912 -10.2404 -10.2404 -10.1036 -10.1036 -9.3934 -9.3934 -3.6703 -3.6703 -1.7208 -1.7208 -1.1647 -1.1647 3.4247 3.4247 4.3195 4.3195 4.3333 4.3333 5.1033 5.1033 5.7160 5.7160 6.6298 6.6298 6.6451 6.6451 7.2543 7.2543 7.8903 7.8903 9.6153 9.6153 9.9754 9.9754 10.2483 10.2483 10.2744 10.2744 k = 0.5000 0.5000 0.2436 ( 2760 PWs) bands (ev): -21.8883 -21.8883 -10.2408 -10.2408 -10.1032 -10.1032 -9.4577 -9.4577 -3.5362 -3.5362 -1.7107 -1.7107 -1.1619 -1.1619 3.4523 3.4523 4.2772 4.2772 4.2920 4.2920 5.1040 5.1040 5.7145 5.7145 6.6848 6.6848 6.6998 6.6998 7.2649 7.2649 7.7481 7.7481 9.5993 9.5993 9.9805 9.9805 10.1982 10.1982 10.2196 10.2196 k = 0.5000 0.5000 0.2564 ( 2760 PWs) bands (ev): -21.8853 -21.8853 -10.2414 -10.2414 -10.1028 -10.1028 -9.5198 -9.5198 -3.4028 -3.4028 -1.6993 -1.6993 -1.1591 -1.1591 3.4803 3.4803 4.2363 4.2363 4.2520 4.2520 5.1048 5.1048 5.7113 5.7113 6.7392 6.7392 6.7539 6.7539 7.2756 7.2756 7.6062 7.6062 9.5832 9.5832 9.9801 9.9801 10.1532 10.1532 10.1636 10.1636 k = 0.5000 0.5000 0.2692 ( 2768 PWs) bands (ev): -21.8824 -21.8824 -10.2422 -10.2422 -10.1024 -10.1024 -9.5797 -9.5797 -3.2712 -3.2712 -1.6861 -1.6861 -1.1563 -1.1563 3.5085 3.5085 4.1968 4.1968 4.2134 4.2134 5.1055 5.1055 5.7059 5.7059 6.7930 6.7930 6.8073 6.8073 7.2865 7.2865 7.4656 7.4656 9.5670 9.5670 9.9693 9.9693 10.1071 10.1071 10.1185 10.1185 k = 0.5000 0.5000 0.2821 ( 2760 PWs) bands (ev): -21.8795 -21.8795 -10.2430 -10.2430 -10.1020 -10.1020 -9.6369 -9.6369 -3.1423 -3.1423 -1.6710 -1.6710 -1.1535 -1.1535 3.5367 3.5367 4.1588 4.1588 4.1764 4.1764 5.1062 5.1062 5.6979 5.6979 6.8459 6.8459 6.8600 6.8600 7.2973 7.2973 7.3279 7.3279 9.5508 9.5508 9.9433 9.9433 10.0505 10.0505 10.0991 10.0991 k = 0.5000 0.5000 0.2949 ( 2760 PWs) bands (ev): -21.8766 -21.8766 -10.2441 -10.2441 -10.1016 -10.1016 -9.6914 -9.6914 -3.0169 -3.0169 -1.6536 -1.6536 -1.1508 -1.1508 3.5646 3.5646 4.1225 4.1225 4.1411 4.1411 5.1069 5.1069 5.6865 5.6865 6.8979 6.8979 6.9116 6.9116 7.1940 7.1940 7.3081 7.3081 9.5347 9.5347 9.9040 9.9040 9.9942 9.9942 10.0932 10.0932 k = 0.5000 0.5000 0.3077 ( 2760 PWs) bands (ev): -21.8738 -21.8738 -10.2454 -10.2454 -10.1012 -10.1012 -9.7429 -9.7429 -2.8964 -2.8964 -1.6333 -1.6333 -1.1481 -1.1481 3.5922 3.5922 4.0880 4.0880 4.1075 4.1075 5.1076 5.1076 5.6712 5.6712 6.9485 6.9485 6.9622 6.9622 7.0659 7.0659 7.3188 7.3188 9.5188 9.5188 9.8575 9.8575 9.9387 9.9387 10.0949 10.0949 k = 0.5000 0.5000 0.3205 ( 2760 PWs) bands (ev): -21.8711 -21.8711 -10.2470 -10.2470 -10.1009 -10.1009 -9.7913 -9.7913 -2.7819 -2.7819 -1.6096 -1.6096 -1.1454 -1.1454 3.6191 3.6191 4.0554 4.0554 4.0757 4.0757 5.1083 5.1083 5.6510 5.6510 6.9441 6.9441 6.9988 6.9988 7.0114 7.0114 7.3292 7.3292 9.5032 9.5032 9.8081 9.8081 9.8842 9.8842 10.1002 10.1002 k = 0.5000 0.5000 0.3333 ( 2756 PWs) bands (ev): -21.8684 -21.8684 -10.2489 -10.2489 -10.1005 -10.1005 -9.8364 -9.8364 -2.6746 -2.6746 -1.5822 -1.5822 -1.1429 -1.1429 3.6453 3.6453 4.0247 4.0247 4.0457 4.0457 5.1089 5.1089 5.6252 5.6252 6.8324 6.8324 7.0464 7.0464 7.0592 7.0592 7.3394 7.3394 9.4881 9.4881 9.7580 9.7580 9.8311 9.8311 10.1072 10.1072 k = 0.5000 0.5000 0.3462 ( 2756 PWs) bands (ev): -21.8659 -21.8659 -10.2512 -10.2512 -10.1001 -10.1001 -9.8781 -9.8781 -2.5759 -2.5759 -1.5504 -1.5504 -1.1404 -1.1404 3.6704 3.6704 3.9960 3.9960 4.0177 4.0177 5.1095 5.1095 5.5931 5.5931 6.7306 6.7306 7.0925 7.0925 7.1052 7.1052 7.3492 7.3492 9.4734 9.4734 9.7085 9.7085 9.7798 9.7798 10.1148 10.1148 k = 0.5000 0.5000 0.3590 ( 2772 PWs) bands (ev): -21.8636 -21.8636 -10.2539 -10.2539 -10.0998 -10.0998 -9.9161 -9.9161 -2.4868 -2.4868 -1.5140 -1.5140 -1.1381 -1.1381 3.6944 3.6944 3.9694 3.9694 3.9918 3.9918 5.1101 5.1101 5.5545 5.5545 6.6405 6.6405 7.1367 7.1367 7.1493 7.1493 7.3586 7.3586 9.4593 9.4593 9.6603 9.6603 9.7307 9.7307 10.1224 10.1224 k = 0.5000 0.5000 0.3718 ( 2772 PWs) bands (ev): -21.8613 -21.8613 -10.2570 -10.2570 -10.0995 -10.0995 -9.9505 -9.9505 -2.4081 -2.4081 -1.4732 -1.4732 -1.1359 -1.1359 3.7169 3.7169 3.9450 3.9450 3.9679 3.9679 5.1106 5.1106 5.5096 5.5096 6.5627 6.5627 7.1787 7.1787 7.1912 7.1912 7.3674 7.3674 9.4458 9.4458 9.6140 9.6140 9.6842 9.6842 10.1299 10.1299 k = 0.5000 0.5000 0.3846 ( 2780 PWs) bands (ev): -21.8593 -21.8593 -10.2605 -10.2605 -10.0993 -10.0993 -9.9810 -9.9810 -2.3403 -2.3403 -1.4286 -1.4286 -1.1339 -1.1339 3.7378 3.7378 3.9229 3.9229 3.9461 3.9461 5.1111 5.1111 5.4594 5.4594 6.4973 6.4973 7.2181 7.2181 7.2306 7.2306 7.3757 7.3757 9.4329 9.4329 9.5702 9.5702 9.6407 9.6407 10.1369 10.1369 k = 0.5000 0.5000 0.3974 ( 2772 PWs) bands (ev): -21.8574 -21.8574 -10.2645 -10.2645 -10.0990 -10.0990 -10.0077 -10.0077 -2.2830 -2.2830 -1.3812 -1.3812 -1.1320 -1.1320 3.7568 3.7568 3.9032 3.9032 3.9264 3.9264 5.1116 5.1116 5.4055 5.4055 6.4437 6.4437 7.2547 7.2547 7.2672 7.2672 7.3834 7.3834 9.4207 9.4207 9.5293 9.5293 9.6008 9.6008 10.1434 10.1434 k = 0.5000 0.5000 0.4103 ( 2780 PWs) bands (ev): -21.8557 -21.8557 -10.2689 -10.2689 -10.0988 -10.0988 -10.0306 -10.0306 -2.2358 -2.2358 -1.3329 -1.3329 -1.1304 -1.1304 3.7736 3.7736 3.8861 3.8861 3.9090 3.9090 5.1120 5.1120 5.3502 5.3502 6.4007 6.4007 7.2880 7.2880 7.3007 7.3007 7.3904 7.3904 9.4092 9.4092 9.4918 9.4918 9.5647 9.5647 10.1493 10.1494 k = 0.5000 0.5000 0.4231 ( 2796 PWs) bands (ev): -21.8542 -21.8542 -10.2734 -10.2734 -10.0986 -10.0986 -10.0497 -10.0497 -2.1977 -2.1977 -1.2855 -1.2855 -1.1289 -1.1289 3.7879 3.7879 3.8717 3.8717 3.8938 3.8938 5.1124 5.1124 5.2960 5.2960 6.3670 6.3670 7.3178 7.3178 7.3307 7.3307 7.3967 7.3967 9.3983 9.3983 9.4582 9.4582 9.5331 9.5331 10.1545 10.1545 k = 0.5000 0.5000 0.4359 ( 2804 PWs) bands (ev): -21.8529 -21.8529 -10.2779 -10.2779 -10.0984 -10.0984 -10.0653 -10.0653 -2.1676 -2.1676 -1.2411 -1.2411 -1.1276 -1.1276 3.7992 3.7992 3.8606 3.8606 3.8809 3.8809 5.1127 5.1127 5.2453 5.2453 6.3410 6.3410 7.3436 7.3436 7.3568 7.3568 7.4023 7.4023 9.3881 9.3881 9.4289 9.4289 9.5064 9.5064 10.1590 10.1590 k = 0.5000 0.5000 0.4487 ( 2800 PWs) bands (ev): -21.8519 -21.8519 -10.2821 -10.2821 -10.0983 -10.0983 -10.0776 -10.0776 -2.1444 -2.1444 -1.2017 -1.2017 -1.1266 -1.1266 3.8068 3.8068 3.8533 3.8533 3.8704 3.8704 5.1130 5.1130 5.2006 5.2006 6.3216 6.3216 7.3650 7.3650 7.3788 7.3788 7.4072 7.4072 9.3788 9.3788 9.4042 9.4042 9.4849 9.4849 10.1626 10.1626 k = 0.5000 0.5000 0.4615 ( 2800 PWs) bands (ev): -21.8510 -21.8510 -10.2858 -10.2858 -10.0981 -10.0981 -10.0867 -10.0867 -2.1274 -2.1274 -1.1691 -1.1691 -1.1257 -1.1257 3.8102 3.8102 3.8502 3.8502 3.8621 3.8621 5.1132 5.1132 5.1637 5.1637 6.3075 6.3075 7.3815 7.3815 7.3963 7.3963 7.4115 7.4115 9.3707 9.3707 9.3846 9.3846 9.4685 9.4685 10.1655 10.1655 k = 0.5000 0.5000 0.4744 ( 2800 PWs) bands (ev): -21.8504 -21.8504 -10.2887 -10.2887 -10.0981 -10.0981 -10.0931 -10.0931 -2.1157 -2.1157 -1.1448 -1.1448 -1.1251 -1.1251 3.8105 3.8105 3.8501 3.8501 3.8562 3.8562 5.1133 5.1133 5.1361 5.1361 6.2980 6.2980 7.3929 7.3929 7.4089 7.4089 7.4152 7.4152 9.3643 9.3643 9.3703 9.3703 9.4571 9.4571 10.1676 10.1676 k = 0.5000 0.5000 0.4872 ( 2800 PWs) bands (ev): -21.8501 -21.8501 -10.2905 -10.2905 -10.0980 -10.0980 -10.0968 -10.0968 -2.1089 -2.1089 -1.1297 -1.1297 -1.1248 -1.1248 3.8098 3.8098 3.8510 3.8510 3.8526 3.8526 5.1134 5.1134 5.1192 5.1192 6.2925 6.2925 7.3992 7.3992 7.4167 7.4167 7.4181 7.4181 9.3602 9.3602 9.3617 9.3617 9.4505 9.4505 10.1688 10.1688 k = 0.5000 0.5000 0.5000 ( 2800 PWs) bands (ev): -21.8500 -21.8500 -10.2911 -10.2911 -10.0980 -10.0980 -10.0980 -10.0980 -2.1066 -2.1066 -1.1246 -1.1246 -1.1246 -1.1246 3.8094 3.8094 3.8514 3.8514 3.8514 3.8514 5.1134 5.1134 5.1134 5.1134 6.2907 6.2907 7.4011 7.4011 7.4192 7.4192 7.4192 7.4192 9.3588 9.3588 9.3588 9.3588 9.4484 9.4484 10.1692 10.1692 Writing output data file SrZrO3.save init_run : 0.16s CPU 0.26s WALL ( 1 calls) electrons : 99.01s CPU 101.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 99.00s CPU 101.05s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 300 calls) cegterg : 92.49s CPU 94.06s WALL ( 627 calls) Called by sum_band: Called by *egterg: h_psi : 37.85s CPU 39.41s WALL ( 11110 calls) s_psi : 1.77s CPU 1.84s WALL ( 11110 calls) g_psi : 0.15s CPU 0.15s WALL ( 10183 calls) cdiaghg : 48.54s CPU 48.26s WALL ( 10483 calls) cegterg:over : 3.11s CPU 3.29s WALL ( 10183 calls) cegterg:upda : 2.26s CPU 2.46s WALL ( 10183 calls) cegterg:last : 1.45s CPU 1.52s WALL ( 1514 calls) cdiaghg:chol : 2.21s CPU 2.46s WALL ( 10483 calls) cdiaghg:inve : 1.34s CPU 1.35s WALL ( 10483 calls) cdiaghg:para : 2.75s CPU 2.79s WALL ( 20966 calls) Called by h_psi: h_psi:vloc : 32.76s CPU 34.15s WALL ( 11110 calls) h_psi:vnl : 4.98s CPU 5.15s WALL ( 11110 calls) add_vuspsi : 2.27s CPU 2.41s WALL ( 11110 calls) General routines calbec : 2.68s CPU 2.71s WALL ( 11110 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 30.29s CPU 31.71s WALL ( 714904 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.16s WALL ( 600 calls) Parallel routines fft_scatter : 15.05s CPU 16.25s WALL ( 714927 calls) PWSCF : 1m48.78s CPU 1m59.35s WALL This run was terminated on: 21: 1:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=