Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:58 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: ./ZrGeSb.save/ file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 23 6 1509 1131 176 Max 28 24 7 1524 1150 189 Sum 1005 845 241 54677 41149 6617 bravais-lattice index = 14 lattice parameter (alat) = 7.2662 a.u. unit-cell volume = 861.4376 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 242.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.266185 celldm(2)= 1.000000 celldm(3)= 2.245455 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 2.245455 ) 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 0.445344 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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. # 2 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. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Zr 4.00 91.22400 Zr( 1.00) Sb 5.00 121.76000 Sb( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 346 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 2) = ( 0.0000000 0.0121951 -0.0000000), wk = 0.0028902 k( 3) = ( 0.0000000 0.0243902 -0.0000000), wk = 0.0028902 k( 4) = ( 0.0000000 0.0365854 -0.0000000), wk = 0.0028902 k( 5) = ( 0.0000000 0.0487805 -0.0000000), wk = 0.0028902 k( 6) = ( 0.0000000 0.0609756 -0.0000000), wk = 0.0028902 k( 7) = ( 0.0000000 0.0731707 -0.0000000), wk = 0.0028902 k( 8) = ( 0.0000000 0.0853658 -0.0000000), wk = 0.0028902 k( 9) = ( 0.0000000 0.0975610 -0.0000000), wk = 0.0028902 k( 10) = ( 0.0000000 0.1097561 -0.0000000), wk = 0.0028902 k( 11) = ( 0.0000000 0.1219512 -0.0000000), wk = 0.0028902 k( 12) = ( 0.0000000 0.1341463 -0.0000000), wk = 0.0028902 k( 13) = ( 0.0000000 0.1463415 -0.0000000), wk = 0.0028902 k( 14) = ( 0.0000000 0.1585366 -0.0000000), wk = 0.0028902 k( 15) = ( 0.0000000 0.1707317 -0.0000000), wk = 0.0028902 k( 16) = ( 0.0000000 0.1829268 -0.0000000), wk = 0.0028902 k( 17) = ( 0.0000000 0.1951219 -0.0000000), wk = 0.0028902 k( 18) = ( 0.0000000 0.2073171 -0.0000000), wk = 0.0028902 k( 19) = ( 0.0000000 0.2195122 -0.0000000), wk = 0.0028902 k( 20) = ( 0.0000000 0.2317073 -0.0000000), wk = 0.0028902 k( 21) = ( 0.0000000 0.2439024 -0.0000000), wk = 0.0028902 k( 22) = ( 0.0000000 0.2560976 -0.0000000), wk = 0.0028902 k( 23) = ( 0.0000000 0.2682927 -0.0000000), wk = 0.0028902 k( 24) = ( 0.0000000 0.2804878 -0.0000000), wk = 0.0028902 k( 25) = ( 0.0000000 0.2926829 -0.0000000), wk = 0.0028902 k( 26) = ( 0.0000000 0.3048781 -0.0000000), wk = 0.0028902 k( 27) = ( 0.0000000 0.3170732 -0.0000000), wk = 0.0028902 k( 28) = ( 0.0000000 0.3292683 -0.0000000), wk = 0.0028902 k( 29) = ( 0.0000000 0.3414634 -0.0000000), wk = 0.0028902 k( 30) = ( 0.0000000 0.3536585 -0.0000000), wk = 0.0028902 k( 31) = ( 0.0000000 0.3658537 -0.0000000), wk = 0.0028902 k( 32) = ( 0.0000000 0.3780488 -0.0000000), wk = 0.0028902 k( 33) = ( 0.0000000 0.3902439 -0.0000000), wk = 0.0028902 k( 34) = ( 0.0000000 0.4024390 -0.0000000), wk = 0.0028902 k( 35) = ( 0.0000000 0.4146341 -0.0000000), wk = 0.0028902 k( 36) = ( 0.0000000 0.4268293 -0.0000000), wk = 0.0028902 k( 37) = ( 0.0000000 0.4390244 -0.0000000), wk = 0.0028902 k( 38) = ( 0.0000000 0.4512195 -0.0000000), wk = 0.0028902 k( 39) = ( 0.0000000 0.4634146 -0.0000000), wk = 0.0028902 k( 40) = ( 0.0000000 0.4756098 -0.0000000), wk = 0.0028902 k( 41) = ( 0.0000000 0.4878049 -0.0000000), wk = 0.0028902 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0028902 k( 43) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0028902 k( 44) = ( 0.0121951 0.5000000 -0.0000000), wk = 0.0028902 k( 45) = ( 0.0243902 0.5000000 -0.0000000), wk = 0.0028902 k( 46) = ( 0.0365854 0.5000000 -0.0000000), wk = 0.0028902 k( 47) = ( 0.0487805 0.5000000 -0.0000000), wk = 0.0028902 k( 48) = ( 0.0609756 0.5000000 -0.0000000), wk = 0.0028902 k( 49) = ( 0.0731707 0.5000000 -0.0000000), wk = 0.0028902 k( 50) = ( 0.0853658 0.5000000 -0.0000000), wk = 0.0028902 k( 51) = ( 0.0975610 0.5000000 -0.0000000), wk = 0.0028902 k( 52) = ( 0.1097561 0.5000000 -0.0000000), wk = 0.0028902 k( 53) = ( 0.1219512 0.5000000 -0.0000000), wk = 0.0028902 k( 54) = ( 0.1341463 0.5000000 -0.0000000), wk = 0.0028902 k( 55) = ( 0.1463415 0.5000000 -0.0000000), wk = 0.0028902 k( 56) = ( 0.1585366 0.5000000 -0.0000000), wk = 0.0028902 k( 57) = ( 0.1707317 0.5000000 -0.0000000), wk = 0.0028902 k( 58) = ( 0.1829268 0.5000000 -0.0000000), wk = 0.0028902 k( 59) = ( 0.1951219 0.5000000 -0.0000000), wk = 0.0028902 k( 60) = ( 0.2073171 0.5000000 -0.0000000), wk = 0.0028902 k( 61) = ( 0.2195122 0.5000000 -0.0000000), wk = 0.0028902 k( 62) = ( 0.2317073 0.5000000 -0.0000000), wk = 0.0028902 k( 63) = ( 0.2439024 0.5000000 -0.0000000), wk = 0.0028902 k( 64) = ( 0.2560976 0.5000000 -0.0000000), wk = 0.0028902 k( 65) = ( 0.2682927 0.5000000 -0.0000000), wk = 0.0028902 k( 66) = ( 0.2804878 0.5000000 -0.0000000), wk = 0.0028902 k( 67) = ( 0.2926829 0.5000000 -0.0000000), wk = 0.0028902 k( 68) = ( 0.3048781 0.5000000 -0.0000000), wk = 0.0028902 k( 69) = ( 0.3170732 0.5000000 -0.0000000), wk = 0.0028902 k( 70) = ( 0.3292683 0.5000000 -0.0000000), wk = 0.0028902 k( 71) = ( 0.3414634 0.5000000 -0.0000000), wk = 0.0028902 k( 72) = ( 0.3536585 0.5000000 -0.0000000), wk = 0.0028902 k( 73) = ( 0.3658537 0.5000000 -0.0000000), wk = 0.0028902 k( 74) = ( 0.3780488 0.5000000 -0.0000000), wk = 0.0028902 k( 75) = ( 0.3902439 0.5000000 -0.0000000), wk = 0.0028902 k( 76) = ( 0.4024390 0.5000000 -0.0000000), wk = 0.0028902 k( 77) = ( 0.4146341 0.5000000 -0.0000000), wk = 0.0028902 k( 78) = ( 0.4268293 0.5000000 -0.0000000), wk = 0.0028902 k( 79) = ( 0.4390244 0.5000000 -0.0000000), wk = 0.0028902 k( 80) = ( 0.4512195 0.5000000 -0.0000000), wk = 0.0028902 k( 81) = ( 0.4634146 0.5000000 -0.0000000), wk = 0.0028902 k( 82) = ( 0.4756098 0.5000000 -0.0000000), wk = 0.0028902 k( 83) = ( 0.4878049 0.5000000 -0.0000000), wk = 0.0028902 k( 84) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0028902 k( 85) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0028902 k( 86) = ( 0.4913793 0.4913793 -0.0000000), wk = 0.0028902 k( 87) = ( 0.4827586 0.4827586 -0.0000000), wk = 0.0028902 k( 88) = ( 0.4741379 0.4741379 -0.0000000), wk = 0.0028902 k( 89) = ( 0.4655172 0.4655172 -0.0000000), wk = 0.0028902 k( 90) = ( 0.4568966 0.4568965 -0.0000000), wk = 0.0028902 k( 91) = ( 0.4482759 0.4482759 -0.0000000), wk = 0.0028902 k( 92) = ( 0.4396552 0.4396552 -0.0000000), wk = 0.0028902 k( 93) = ( 0.4310345 0.4310345 -0.0000000), wk = 0.0028902 k( 94) = ( 0.4224138 0.4224138 -0.0000000), wk = 0.0028902 k( 95) = ( 0.4137931 0.4137931 -0.0000000), wk = 0.0028902 k( 96) = ( 0.4051724 0.4051724 -0.0000000), wk = 0.0028902 k( 97) = ( 0.3965517 0.3965517 -0.0000000), wk = 0.0028902 k( 98) = ( 0.3879310 0.3879310 -0.0000000), wk = 0.0028902 k( 99) = ( 0.3793103 0.3793103 -0.0000000), wk = 0.0028902 k( 100) = ( 0.3706897 0.3706897 -0.0000000), wk = 0.0028902 k( 101) = ( 0.3620690 0.3620690 -0.0000000), wk = 0.0028902 k( 102) = ( 0.3534483 0.3534483 -0.0000000), wk = 0.0028902 k( 103) = ( 0.3448276 0.3448276 -0.0000000), wk = 0.0028902 k( 104) = ( 0.3362069 0.3362069 -0.0000000), wk = 0.0028902 k( 105) = ( 0.3275862 0.3275862 -0.0000000), wk = 0.0028902 k( 106) = ( 0.3189655 0.3189655 -0.0000000), wk = 0.0028902 k( 107) = ( 0.3103448 0.3103448 -0.0000000), wk = 0.0028902 k( 108) = ( 0.3017241 0.3017241 -0.0000000), wk = 0.0028902 k( 109) = ( 0.2931034 0.2931034 -0.0000000), wk = 0.0028902 k( 110) = ( 0.2844828 0.2844828 -0.0000000), wk = 0.0028902 k( 111) = ( 0.2758621 0.2758621 -0.0000000), wk = 0.0028902 k( 112) = ( 0.2672414 0.2672414 -0.0000000), wk = 0.0028902 k( 113) = ( 0.2586207 0.2586207 -0.0000000), wk = 0.0028902 k( 114) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0028902 k( 115) = ( 0.2413793 0.2413793 -0.0000000), wk = 0.0028902 k( 116) = ( 0.2327586 0.2327586 -0.0000000), wk = 0.0028902 k( 117) = ( 0.2241379 0.2241379 -0.0000000), wk = 0.0028902 k( 118) = ( 0.2155172 0.2155172 -0.0000000), wk = 0.0028902 k( 119) = ( 0.2068966 0.2068965 -0.0000000), wk = 0.0028902 k( 120) = ( 0.1982759 0.1982759 -0.0000000), wk = 0.0028902 k( 121) = ( 0.1896552 0.1896552 -0.0000000), wk = 0.0028902 k( 122) = ( 0.1810345 0.1810345 -0.0000000), wk = 0.0028902 k( 123) = ( 0.1724138 0.1724138 -0.0000000), wk = 0.0028902 k( 124) = ( 0.1637931 0.1637931 -0.0000000), wk = 0.0028902 k( 125) = ( 0.1551724 0.1551724 -0.0000000), wk = 0.0028902 k( 126) = ( 0.1465517 0.1465517 -0.0000000), wk = 0.0028902 k( 127) = ( 0.1379310 0.1379310 -0.0000000), wk = 0.0028902 k( 128) = ( 0.1293103 0.1293103 -0.0000000), wk = 0.0028902 k( 129) = ( 0.1206897 0.1206897 -0.0000000), wk = 0.0028902 k( 130) = ( 0.1120690 0.1120690 -0.0000000), wk = 0.0028902 k( 131) = ( 0.1034483 0.1034483 -0.0000000), wk = 0.0028902 k( 132) = ( 0.0948276 0.0948276 -0.0000000), wk = 0.0028902 k( 133) = ( 0.0862069 0.0862069 -0.0000000), wk = 0.0028902 k( 134) = ( 0.0775862 0.0775862 -0.0000000), wk = 0.0028902 k( 135) = ( 0.0689655 0.0689655 -0.0000000), wk = 0.0028902 k( 136) = ( 0.0603448 0.0603448 -0.0000000), wk = 0.0028902 k( 137) = ( 0.0517241 0.0517241 -0.0000000), wk = 0.0028902 k( 138) = ( 0.0431035 0.0431034 -0.0000000), wk = 0.0028902 k( 139) = ( 0.0344828 0.0344828 -0.0000000), wk = 0.0028902 k( 140) = ( 0.0258621 0.0258621 -0.0000000), wk = 0.0028902 k( 141) = ( 0.0172414 0.0172414 -0.0000000), wk = 0.0028902 k( 142) = ( 0.0086207 0.0086207 -0.0000000), wk = 0.0028902 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 145) = ( 0.0000000 0.0000000 0.0117196), wk = 0.0028902 k( 146) = ( 0.0000000 0.0000000 0.0234392), wk = 0.0028902 k( 147) = ( 0.0000000 0.0000000 0.0351587), wk = 0.0028902 k( 148) = ( 0.0000000 0.0000000 0.0468783), wk = 0.0028902 k( 149) = ( 0.0000000 0.0000000 0.0585979), wk = 0.0028902 k( 150) = ( 0.0000000 0.0000000 0.0703175), wk = 0.0028902 k( 151) = ( 0.0000000 0.0000000 0.0820371), wk = 0.0028902 k( 152) = ( 0.0000000 0.0000000 0.0937566), wk = 0.0028902 k( 153) = ( 0.0000000 0.0000000 0.1054762), wk = 0.0028902 k( 154) = ( 0.0000000 0.0000000 0.1171958), wk = 0.0028902 k( 155) = ( 0.0000000 0.0000000 0.1289154), wk = 0.0028902 k( 156) = ( 0.0000000 0.0000000 0.1406349), wk = 0.0028902 k( 157) = ( 0.0000000 0.0000000 0.1523545), wk = 0.0028902 k( 158) = ( 0.0000000 0.0000000 0.1640741), wk = 0.0028902 k( 159) = ( 0.0000000 0.0000000 0.1757937), wk = 0.0028902 k( 160) = ( 0.0000000 0.0000000 0.1875133), wk = 0.0028902 k( 161) = ( 0.0000000 0.0000000 0.1992328), wk = 0.0028902 k( 162) = ( 0.0000000 0.0000000 0.2109524), wk = 0.0028902 k( 163) = ( 0.0000000 0.0000000 0.2226720), wk = 0.0028902 k( 164) = ( 0.0000000 0.0000000 0.2226720), wk = 0.0028902 k( 165) = ( 0.0000000 0.0121951 0.2226720), wk = 0.0028902 k( 166) = ( 0.0000000 0.0243902 0.2226720), wk = 0.0028902 k( 167) = ( 0.0000000 0.0365854 0.2226720), wk = 0.0028902 k( 168) = ( 0.0000000 0.0487805 0.2226720), wk = 0.0028902 k( 169) = ( 0.0000000 0.0609756 0.2226720), wk = 0.0028902 k( 170) = ( 0.0000000 0.0731707 0.2226720), wk = 0.0028902 k( 171) = ( 0.0000000 0.0853658 0.2226720), wk = 0.0028902 k( 172) = ( 0.0000000 0.0975610 0.2226720), wk = 0.0028902 k( 173) = ( 0.0000000 0.1097561 0.2226720), wk = 0.0028902 k( 174) = ( 0.0000000 0.1219512 0.2226720), wk = 0.0028902 k( 175) = ( 0.0000000 0.1341463 0.2226720), wk = 0.0028902 k( 176) = ( 0.0000000 0.1463415 0.2226720), wk = 0.0028902 k( 177) = ( 0.0000000 0.1585366 0.2226720), wk = 0.0028902 k( 178) = ( 0.0000000 0.1707317 0.2226720), wk = 0.0028902 k( 179) = ( 0.0000000 0.1829268 0.2226720), wk = 0.0028902 k( 180) = ( 0.0000000 0.1951219 0.2226720), wk = 0.0028902 k( 181) = ( 0.0000000 0.2073171 0.2226720), wk = 0.0028902 k( 182) = ( 0.0000000 0.2195122 0.2226720), wk = 0.0028902 k( 183) = ( 0.0000000 0.2317073 0.2226720), wk = 0.0028902 k( 184) = ( 0.0000000 0.2439024 0.2226720), wk = 0.0028902 k( 185) = ( 0.0000000 0.2560976 0.2226720), wk = 0.0028902 k( 186) = ( 0.0000000 0.2682927 0.2226720), wk = 0.0028902 k( 187) = ( 0.0000000 0.2804878 0.2226720), wk = 0.0028902 k( 188) = ( 0.0000000 0.2926829 0.2226720), wk = 0.0028902 k( 189) = ( 0.0000000 0.3048781 0.2226720), wk = 0.0028902 k( 190) = ( 0.0000000 0.3170732 0.2226720), wk = 0.0028902 k( 191) = ( 0.0000000 0.3292683 0.2226720), wk = 0.0028902 k( 192) = ( 0.0000000 0.3414634 0.2226720), wk = 0.0028902 k( 193) = ( 0.0000000 0.3536585 0.2226720), wk = 0.0028902 k( 194) = ( 0.0000000 0.3658537 0.2226720), wk = 0.0028902 k( 195) = ( 0.0000000 0.3780488 0.2226720), wk = 0.0028902 k( 196) = ( 0.0000000 0.3902439 0.2226720), wk = 0.0028902 k( 197) = ( 0.0000000 0.4024390 0.2226720), wk = 0.0028902 k( 198) = ( 0.0000000 0.4146341 0.2226720), wk = 0.0028902 k( 199) = ( 0.0000000 0.4268293 0.2226720), wk = 0.0028902 k( 200) = ( 0.0000000 0.4390244 0.2226720), wk = 0.0028902 k( 201) = ( 0.0000000 0.4512195 0.2226720), wk = 0.0028902 k( 202) = ( 0.0000000 0.4634146 0.2226720), wk = 0.0028902 k( 203) = ( 0.0000000 0.4756098 0.2226720), wk = 0.0028902 k( 204) = ( 0.0000000 0.4878049 0.2226720), wk = 0.0028902 k( 205) = ( 0.0000000 0.5000000 0.2226720), wk = 0.0028902 k( 206) = ( 0.0000000 0.5000000 0.2226720), wk = 0.0028902 k( 207) = ( 0.0121951 0.5000000 0.2226720), wk = 0.0028902 k( 208) = ( 0.0243902 0.5000000 0.2226720), wk = 0.0028902 k( 209) = ( 0.0365854 0.5000000 0.2226720), wk = 0.0028902 k( 210) = ( 0.0487805 0.5000000 0.2226720), wk = 0.0028902 k( 211) = ( 0.0609756 0.5000000 0.2226720), wk = 0.0028902 k( 212) = ( 0.0731707 0.5000000 0.2226720), wk = 0.0028902 k( 213) = ( 0.0853658 0.5000000 0.2226720), wk = 0.0028902 k( 214) = ( 0.0975610 0.5000000 0.2226720), wk = 0.0028902 k( 215) = ( 0.1097561 0.5000000 0.2226720), wk = 0.0028902 k( 216) = ( 0.1219512 0.5000000 0.2226720), wk = 0.0028902 k( 217) = ( 0.1341463 0.5000000 0.2226720), wk = 0.0028902 k( 218) = ( 0.1463415 0.5000000 0.2226720), wk = 0.0028902 k( 219) = ( 0.1585366 0.5000000 0.2226720), wk = 0.0028902 k( 220) = ( 0.1707317 0.5000000 0.2226720), wk = 0.0028902 k( 221) = ( 0.1829268 0.5000000 0.2226720), wk = 0.0028902 k( 222) = ( 0.1951219 0.5000000 0.2226720), wk = 0.0028902 k( 223) = ( 0.2073171 0.5000000 0.2226720), wk = 0.0028902 k( 224) = ( 0.2195122 0.5000000 0.2226720), wk = 0.0028902 k( 225) = ( 0.2317073 0.5000000 0.2226720), wk = 0.0028902 k( 226) = ( 0.2439024 0.5000000 0.2226720), wk = 0.0028902 k( 227) = ( 0.2560976 0.5000000 0.2226720), wk = 0.0028902 k( 228) = ( 0.2682927 0.5000000 0.2226720), wk = 0.0028902 k( 229) = ( 0.2804878 0.5000000 0.2226720), wk = 0.0028902 k( 230) = ( 0.2926829 0.5000000 0.2226720), wk = 0.0028902 k( 231) = ( 0.3048781 0.5000000 0.2226720), wk = 0.0028902 k( 232) = ( 0.3170732 0.5000000 0.2226720), wk = 0.0028902 k( 233) = ( 0.3292683 0.5000000 0.2226720), wk = 0.0028902 k( 234) = ( 0.3414634 0.5000000 0.2226720), wk = 0.0028902 k( 235) = ( 0.3536585 0.5000000 0.2226720), wk = 0.0028902 k( 236) = ( 0.3658537 0.5000000 0.2226720), wk = 0.0028902 k( 237) = ( 0.3780488 0.5000000 0.2226720), wk = 0.0028902 k( 238) = ( 0.3902439 0.5000000 0.2226720), wk = 0.0028902 k( 239) = ( 0.4024390 0.5000000 0.2226720), wk = 0.0028902 k( 240) = ( 0.4146341 0.5000000 0.2226720), wk = 0.0028902 k( 241) = ( 0.4268293 0.5000000 0.2226720), wk = 0.0028902 k( 242) = ( 0.4390244 0.5000000 0.2226720), wk = 0.0028902 k( 243) = ( 0.4512195 0.5000000 0.2226720), wk = 0.0028902 k( 244) = ( 0.4634146 0.5000000 0.2226720), wk = 0.0028902 k( 245) = ( 0.4756098 0.5000000 0.2226720), wk = 0.0028902 k( 246) = ( 0.4878049 0.5000000 0.2226720), wk = 0.0028902 k( 247) = ( 0.5000000 0.5000000 0.2226720), wk = 0.0028902 k( 248) = ( 0.5000000 0.5000000 0.2226720), wk = 0.0028902 k( 249) = ( 0.4913793 0.4913793 0.2226720), wk = 0.0028902 k( 250) = ( 0.4827586 0.4827586 0.2226720), wk = 0.0028902 k( 251) = ( 0.4741379 0.4741379 0.2226720), wk = 0.0028902 k( 252) = ( 0.4655172 0.4655172 0.2226720), wk = 0.0028902 k( 253) = ( 0.4568966 0.4568965 0.2226720), wk = 0.0028902 k( 254) = ( 0.4482759 0.4482759 0.2226720), wk = 0.0028902 k( 255) = ( 0.4396552 0.4396552 0.2226720), wk = 0.0028902 k( 256) = ( 0.4310345 0.4310345 0.2226720), wk = 0.0028902 k( 257) = ( 0.4224138 0.4224138 0.2226720), wk = 0.0028902 k( 258) = ( 0.4137931 0.4137931 0.2226720), wk = 0.0028902 k( 259) = ( 0.4051724 0.4051724 0.2226720), wk = 0.0028902 k( 260) = ( 0.3965517 0.3965517 0.2226720), wk = 0.0028902 k( 261) = ( 0.3879310 0.3879310 0.2226720), wk = 0.0028902 k( 262) = ( 0.3793103 0.3793103 0.2226720), wk = 0.0028902 k( 263) = ( 0.3706897 0.3706897 0.2226720), wk = 0.0028902 k( 264) = ( 0.3620690 0.3620690 0.2226720), wk = 0.0028902 k( 265) = ( 0.3534483 0.3534483 0.2226720), wk = 0.0028902 k( 266) = ( 0.3448276 0.3448276 0.2226720), wk = 0.0028902 k( 267) = ( 0.3362069 0.3362069 0.2226720), wk = 0.0028902 k( 268) = ( 0.3275862 0.3275862 0.2226720), wk = 0.0028902 k( 269) = ( 0.3189655 0.3189655 0.2226720), wk = 0.0028902 k( 270) = ( 0.3103448 0.3103448 0.2226720), wk = 0.0028902 k( 271) = ( 0.3017241 0.3017241 0.2226720), wk = 0.0028902 k( 272) = ( 0.2931034 0.2931034 0.2226720), wk = 0.0028902 k( 273) = ( 0.2844828 0.2844828 0.2226720), wk = 0.0028902 k( 274) = ( 0.2758621 0.2758621 0.2226720), wk = 0.0028902 k( 275) = ( 0.2672414 0.2672414 0.2226720), wk = 0.0028902 k( 276) = ( 0.2586207 0.2586207 0.2226720), wk = 0.0028902 k( 277) = ( 0.2500000 0.2500000 0.2226720), wk = 0.0028902 k( 278) = ( 0.2413793 0.2413793 0.2226720), wk = 0.0028902 k( 279) = ( 0.2327586 0.2327586 0.2226720), wk = 0.0028902 k( 280) = ( 0.2241379 0.2241379 0.2226720), wk = 0.0028902 k( 281) = ( 0.2155172 0.2155172 0.2226720), wk = 0.0028902 k( 282) = ( 0.2068966 0.2068965 0.2226720), wk = 0.0028902 k( 283) = ( 0.1982759 0.1982759 0.2226720), wk = 0.0028902 k( 284) = ( 0.1896552 0.1896552 0.2226720), wk = 0.0028902 k( 285) = ( 0.1810345 0.1810345 0.2226720), wk = 0.0028902 k( 286) = ( 0.1724138 0.1724138 0.2226720), wk = 0.0028902 k( 287) = ( 0.1637931 0.1637931 0.2226720), wk = 0.0028902 k( 288) = ( 0.1551724 0.1551724 0.2226720), wk = 0.0028902 k( 289) = ( 0.1465517 0.1465517 0.2226720), wk = 0.0028902 k( 290) = ( 0.1379310 0.1379310 0.2226720), wk = 0.0028902 k( 291) = ( 0.1293103 0.1293103 0.2226720), wk = 0.0028902 k( 292) = ( 0.1206897 0.1206897 0.2226720), wk = 0.0028902 k( 293) = ( 0.1120690 0.1120690 0.2226720), wk = 0.0028902 k( 294) = ( 0.1034483 0.1034483 0.2226720), wk = 0.0028902 k( 295) = ( 0.0948276 0.0948276 0.2226720), wk = 0.0028902 k( 296) = ( 0.0862069 0.0862069 0.2226720), wk = 0.0028902 k( 297) = ( 0.0775862 0.0775862 0.2226720), wk = 0.0028902 k( 298) = ( 0.0689655 0.0689655 0.2226720), wk = 0.0028902 k( 299) = ( 0.0603448 0.0603448 0.2226720), wk = 0.0028902 k( 300) = ( 0.0517241 0.0517241 0.2226720), wk = 0.0028902 k( 301) = ( 0.0431035 0.0431034 0.2226720), wk = 0.0028902 k( 302) = ( 0.0344828 0.0344828 0.2226720), wk = 0.0028902 k( 303) = ( 0.0258621 0.0258621 0.2226720), wk = 0.0028902 k( 304) = ( 0.0172414 0.0172414 0.2226720), wk = 0.0028902 k( 305) = ( 0.0086207 0.0086207 0.2226720), wk = 0.0028902 k( 306) = ( 0.0000000 0.0000000 0.2226720), wk = 0.0028902 k( 307) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0028902 k( 308) = ( 0.0000000 0.5000000 0.0117196), wk = 0.0028902 k( 309) = ( 0.0000000 0.5000000 0.0234392), wk = 0.0028902 k( 310) = ( 0.0000000 0.5000000 0.0351587), wk = 0.0028902 k( 311) = ( 0.0000000 0.5000000 0.0468783), wk = 0.0028902 k( 312) = ( 0.0000000 0.5000000 0.0585979), wk = 0.0028902 k( 313) = ( 0.0000000 0.5000000 0.0703175), wk = 0.0028902 k( 314) = ( 0.0000000 0.5000000 0.0820371), wk = 0.0028902 k( 315) = ( 0.0000000 0.5000000 0.0937566), wk = 0.0028902 k( 316) = ( 0.0000000 0.5000000 0.1054762), wk = 0.0028902 k( 317) = ( 0.0000000 0.5000000 0.1171958), wk = 0.0028902 k( 318) = ( 0.0000000 0.5000000 0.1289154), wk = 0.0028902 k( 319) = ( 0.0000000 0.5000000 0.1406349), wk = 0.0028902 k( 320) = ( 0.0000000 0.5000000 0.1523545), wk = 0.0028902 k( 321) = ( 0.0000000 0.5000000 0.1640741), wk = 0.0028902 k( 322) = ( 0.0000000 0.5000000 0.1757937), wk = 0.0028902 k( 323) = ( 0.0000000 0.5000000 0.1875133), wk = 0.0028902 k( 324) = ( 0.0000000 0.5000000 0.1992328), wk = 0.0028902 k( 325) = ( 0.0000000 0.5000000 0.2109524), wk = 0.0028902 k( 326) = ( 0.0000000 0.5000000 0.2226720), wk = 0.0028902 k( 327) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0028902 k( 328) = ( 0.5000000 0.5000000 0.0117196), wk = 0.0028902 k( 329) = ( 0.5000000 0.5000000 0.0234392), wk = 0.0028902 k( 330) = ( 0.5000000 0.5000000 0.0351587), wk = 0.0028902 k( 331) = ( 0.5000000 0.5000000 0.0468783), wk = 0.0028902 k( 332) = ( 0.5000000 0.5000000 0.0585979), wk = 0.0028902 k( 333) = ( 0.5000000 0.5000000 0.0703175), wk = 0.0028902 k( 334) = ( 0.5000000 0.5000000 0.0820371), wk = 0.0028902 k( 335) = ( 0.5000000 0.5000000 0.0937566), wk = 0.0028902 k( 336) = ( 0.5000000 0.5000000 0.1054762), wk = 0.0028902 k( 337) = ( 0.5000000 0.5000000 0.1171958), wk = 0.0028902 k( 338) = ( 0.5000000 0.5000000 0.1289154), wk = 0.0028902 k( 339) = ( 0.5000000 0.5000000 0.1406349), wk = 0.0028902 k( 340) = ( 0.5000000 0.5000000 0.1523545), wk = 0.0028902 k( 341) = ( 0.5000000 0.5000000 0.1640741), wk = 0.0028902 k( 342) = ( 0.5000000 0.5000000 0.1757937), wk = 0.0028902 k( 343) = ( 0.5000000 0.5000000 0.1875133), wk = 0.0028902 k( 344) = ( 0.5000000 0.5000000 0.1992328), wk = 0.0028902 k( 345) = ( 0.5000000 0.5000000 0.2109524), wk = 0.0028902 k( 346) = ( 0.5000000 0.5000000 0.2226720), wk = 0.0028902 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 2) = ( 0.0000000 0.0121951 -0.0000000), wk = 0.0028902 k( 3) = ( 0.0000000 0.0243902 -0.0000000), wk = 0.0028902 k( 4) = ( 0.0000000 0.0365854 0.0000000), wk = 0.0028902 k( 5) = ( 0.0000000 0.0487805 -0.0000000), wk = 0.0028902 k( 6) = ( 0.0000000 0.0609756 -0.0000000), wk = 0.0028902 k( 7) = ( 0.0000000 0.0731707 -0.0000000), wk = 0.0028902 k( 8) = ( 0.0000000 0.0853658 -0.0000000), wk = 0.0028902 k( 9) = ( 0.0000000 0.0975610 -0.0000000), wk = 0.0028902 k( 10) = ( 0.0000000 0.1097561 0.0000000), wk = 0.0028902 k( 11) = ( 0.0000000 0.1219512 -0.0000000), wk = 0.0028902 k( 12) = ( 0.0000000 0.1341463 -0.0000000), wk = 0.0028902 k( 13) = ( 0.0000000 0.1463415 -0.0000000), wk = 0.0028902 k( 14) = ( 0.0000000 0.1585366 -0.0000000), wk = 0.0028902 k( 15) = ( 0.0000000 0.1707317 0.0000000), wk = 0.0028902 k( 16) = ( 0.0000000 0.1829268 -0.0000000), wk = 0.0028902 k( 17) = ( 0.0000000 0.1951219 -0.0000000), wk = 0.0028902 k( 18) = ( 0.0000000 0.2073171 -0.0000000), wk = 0.0028902 k( 19) = ( 0.0000000 0.2195122 0.0000000), wk = 0.0028902 k( 20) = ( 0.0000000 0.2317073 -0.0000000), wk = 0.0028902 k( 21) = ( 0.0000000 0.2439024 -0.0000000), wk = 0.0028902 k( 22) = ( 0.0000000 0.2560976 -0.0000000), wk = 0.0028902 k( 23) = ( 0.0000000 0.2682927 -0.0000000), wk = 0.0028902 k( 24) = ( 0.0000000 0.2804878 0.0000000), wk = 0.0028902 k( 25) = ( 0.0000000 0.2926829 -0.0000000), wk = 0.0028902 k( 26) = ( 0.0000000 0.3048781 0.0000000), wk = 0.0028902 k( 27) = ( 0.0000000 0.3170732 0.0000000), wk = 0.0028902 k( 28) = ( 0.0000000 0.3292683 -0.0000000), wk = 0.0028902 k( 29) = ( 0.0000000 0.3414634 -0.0000000), wk = 0.0028902 k( 30) = ( 0.0000000 0.3536585 -0.0000000), wk = 0.0028902 k( 31) = ( 0.0000000 0.3658537 -0.0000000), wk = 0.0028902 k( 32) = ( 0.0000000 0.3780488 0.0000000), wk = 0.0028902 k( 33) = ( 0.0000000 0.3902439 -0.0000000), wk = 0.0028902 k( 34) = ( 0.0000000 0.4024390 -0.0000000), wk = 0.0028902 k( 35) = ( 0.0000000 0.4146341 -0.0000000), wk = 0.0028902 k( 36) = ( 0.0000000 0.4268293 -0.0000000), wk = 0.0028902 k( 37) = ( 0.0000000 0.4390244 -0.0000000), wk = 0.0028902 k( 38) = ( 0.0000000 0.4512195 0.0000000), wk = 0.0028902 k( 39) = ( 0.0000000 0.4634146 -0.0000000), wk = 0.0028902 k( 40) = ( 0.0000000 0.4756098 -0.0000000), wk = 0.0028902 k( 41) = ( 0.0000000 0.4878049 -0.0000000), wk = 0.0028902 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0028902 k( 43) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0028902 k( 44) = ( 0.0121951 0.5000000 -0.0000000), wk = 0.0028902 k( 45) = ( 0.0243902 0.5000000 0.0000000), wk = 0.0028902 k( 46) = ( 0.0365854 0.5000000 -0.0000000), wk = 0.0028902 k( 47) = ( 0.0487805 0.5000000 0.0000000), wk = 0.0028902 k( 48) = ( 0.0609756 0.5000000 -0.0000000), wk = 0.0028902 k( 49) = ( 0.0731707 0.5000000 -0.0000000), wk = 0.0028902 k( 50) = ( 0.0853658 0.5000000 0.0000000), wk = 0.0028902 k( 51) = ( 0.0975610 0.5000000 0.0000000), wk = 0.0028902 k( 52) = ( 0.1097561 0.5000000 0.0000000), wk = 0.0028902 k( 53) = ( 0.1219512 0.5000000 -0.0000000), wk = 0.0028902 k( 54) = ( 0.1341463 0.5000000 -0.0000000), wk = 0.0028902 k( 55) = ( 0.1463415 0.5000000 -0.0000000), wk = 0.0028902 k( 56) = ( 0.1585366 0.5000000 -0.0000000), wk = 0.0028902 k( 57) = ( 0.1707317 0.5000000 -0.0000000), wk = 0.0028902 k( 58) = ( 0.1829268 0.5000000 -0.0000000), wk = 0.0028902 k( 59) = ( 0.1951219 0.5000000 0.0000000), wk = 0.0028902 k( 60) = ( 0.2073171 0.5000000 -0.0000000), wk = 0.0028902 k( 61) = ( 0.2195122 0.5000000 0.0000000), wk = 0.0028902 k( 62) = ( 0.2317073 0.5000000 -0.0000000), wk = 0.0028902 k( 63) = ( 0.2439024 0.5000000 0.0000000), wk = 0.0028902 k( 64) = ( 0.2560976 0.5000000 -0.0000000), wk = 0.0028902 k( 65) = ( 0.2682927 0.5000000 0.0000000), wk = 0.0028902 k( 66) = ( 0.2804878 0.5000000 -0.0000000), wk = 0.0028902 k( 67) = ( 0.2926829 0.5000000 -0.0000000), wk = 0.0028902 k( 68) = ( 0.3048781 0.5000000 -0.0000000), wk = 0.0028902 k( 69) = ( 0.3170732 0.5000000 -0.0000000), wk = 0.0028902 k( 70) = ( 0.3292683 0.5000000 -0.0000000), wk = 0.0028902 k( 71) = ( 0.3414634 0.5000000 -0.0000000), wk = 0.0028902 k( 72) = ( 0.3536585 0.5000000 -0.0000000), wk = 0.0028902 k( 73) = ( 0.3658537 0.5000000 -0.0000000), wk = 0.0028902 k( 74) = ( 0.3780488 0.5000000 -0.0000000), wk = 0.0028902 k( 75) = ( 0.3902439 0.5000000 -0.0000000), wk = 0.0028902 k( 76) = ( 0.4024390 0.5000000 -0.0000000), wk = 0.0028902 k( 77) = ( 0.4146341 0.5000000 -0.0000000), wk = 0.0028902 k( 78) = ( 0.4268293 0.5000000 -0.0000000), wk = 0.0028902 k( 79) = ( 0.4390244 0.5000000 -0.0000000), wk = 0.0028902 k( 80) = ( 0.4512195 0.5000000 -0.0000000), wk = 0.0028902 k( 81) = ( 0.4634146 0.5000000 -0.0000000), wk = 0.0028902 k( 82) = ( 0.4756098 0.5000000 -0.0000000), wk = 0.0028902 k( 83) = ( 0.4878049 0.5000000 -0.0000000), wk = 0.0028902 k( 84) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0028902 k( 85) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0028902 k( 86) = ( 0.4913793 0.4913793 -0.0000000), wk = 0.0028902 k( 87) = ( 0.4827586 0.4827586 -0.0000000), wk = 0.0028902 k( 88) = ( 0.4741379 0.4741379 -0.0000000), wk = 0.0028902 k( 89) = ( 0.4655172 0.4655172 0.0000000), wk = 0.0028902 k( 90) = ( 0.4568966 0.4568966 -0.0000000), wk = 0.0028902 k( 91) = ( 0.4482759 0.4482759 -0.0000000), wk = 0.0028902 k( 92) = ( 0.4396552 0.4396552 -0.0000000), wk = 0.0028902 k( 93) = ( 0.4310345 0.4310345 -0.0000000), wk = 0.0028902 k( 94) = ( 0.4224138 0.4224138 -0.0000000), wk = 0.0028902 k( 95) = ( 0.4137931 0.4137931 -0.0000000), wk = 0.0028902 k( 96) = ( 0.4051724 0.4051724 -0.0000000), wk = 0.0028902 k( 97) = ( 0.3965517 0.3965517 -0.0000000), wk = 0.0028902 k( 98) = ( 0.3879310 0.3879310 0.0000000), wk = 0.0028902 k( 99) = ( 0.3793103 0.3793103 -0.0000000), wk = 0.0028902 k( 100) = ( 0.3706897 0.3706897 -0.0000000), wk = 0.0028902 k( 101) = ( 0.3620690 0.3620690 -0.0000000), wk = 0.0028902 k( 102) = ( 0.3534483 0.3534483 -0.0000000), wk = 0.0028902 k( 103) = ( 0.3448276 0.3448276 -0.0000000), wk = 0.0028902 k( 104) = ( 0.3362069 0.3362069 -0.0000000), wk = 0.0028902 k( 105) = ( 0.3275862 0.3275862 -0.0000000), wk = 0.0028902 k( 106) = ( 0.3189655 0.3189655 -0.0000000), wk = 0.0028902 k( 107) = ( 0.3103448 0.3103448 -0.0000000), wk = 0.0028902 k( 108) = ( 0.3017241 0.3017241 0.0000000), wk = 0.0028902 k( 109) = ( 0.2931034 0.2931034 -0.0000000), wk = 0.0028902 k( 110) = ( 0.2844828 0.2844828 -0.0000000), wk = 0.0028902 k( 111) = ( 0.2758621 0.2758621 -0.0000000), wk = 0.0028902 k( 112) = ( 0.2672414 0.2672414 -0.0000000), wk = 0.0028902 k( 113) = ( 0.2586207 0.2586207 0.0000000), wk = 0.0028902 k( 114) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0028902 k( 115) = ( 0.2413793 0.2413793 -0.0000000), wk = 0.0028902 k( 116) = ( 0.2327586 0.2327586 0.0000000), wk = 0.0028902 k( 117) = ( 0.2241379 0.2241379 -0.0000000), wk = 0.0028902 k( 118) = ( 0.2155172 0.2155172 -0.0000000), wk = 0.0028902 k( 119) = ( 0.2068966 0.2068966 -0.0000000), wk = 0.0028902 k( 120) = ( 0.1982759 0.1982759 -0.0000000), wk = 0.0028902 k( 121) = ( 0.1896552 0.1896552 -0.0000000), wk = 0.0028902 k( 122) = ( 0.1810345 0.1810345 -0.0000000), wk = 0.0028902 k( 123) = ( 0.1724138 0.1724138 -0.0000000), wk = 0.0028902 k( 124) = ( 0.1637931 0.1637931 -0.0000000), wk = 0.0028902 k( 125) = ( 0.1551724 0.1551724 -0.0000000), wk = 0.0028902 k( 126) = ( 0.1465517 0.1465517 -0.0000000), wk = 0.0028902 k( 127) = ( 0.1379310 0.1379310 -0.0000000), wk = 0.0028902 k( 128) = ( 0.1293103 0.1293103 0.0000000), wk = 0.0028902 k( 129) = ( 0.1206897 0.1206897 -0.0000000), wk = 0.0028902 k( 130) = ( 0.1120690 0.1120690 -0.0000000), wk = 0.0028902 k( 131) = ( 0.1034483 0.1034483 -0.0000000), wk = 0.0028902 k( 132) = ( 0.0948276 0.0948276 -0.0000000), wk = 0.0028902 k( 133) = ( 0.0862069 0.0862069 0.0000000), wk = 0.0028902 k( 134) = ( 0.0775862 0.0775862 -0.0000000), wk = 0.0028902 k( 135) = ( 0.0689655 0.0689655 -0.0000000), wk = 0.0028902 k( 136) = ( 0.0603448 0.0603448 -0.0000000), wk = 0.0028902 k( 137) = ( 0.0517241 0.0517241 -0.0000000), wk = 0.0028902 k( 138) = ( 0.0431035 0.0431035 0.0000000), wk = 0.0028902 k( 139) = ( 0.0344828 0.0344828 -0.0000000), wk = 0.0028902 k( 140) = ( 0.0258621 0.0258621 -0.0000000), wk = 0.0028902 k( 141) = ( 0.0172414 0.0172414 -0.0000000), wk = 0.0028902 k( 142) = ( 0.0086207 0.0086207 -0.0000000), wk = 0.0028902 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 145) = ( 0.0000000 0.0000000 0.0263158), wk = 0.0028902 k( 146) = ( 0.0000000 0.0000000 0.0526316), wk = 0.0028902 k( 147) = ( 0.0000000 0.0000000 0.0789474), wk = 0.0028902 k( 148) = ( 0.0000000 0.0000000 0.1052632), wk = 0.0028902 k( 149) = ( 0.0000000 0.0000000 0.1315790), wk = 0.0028902 k( 150) = ( 0.0000000 0.0000000 0.1578947), wk = 0.0028902 k( 151) = ( 0.0000000 0.0000000 0.1842105), wk = 0.0028902 k( 152) = ( 0.0000000 0.0000000 0.2105263), wk = 0.0028902 k( 153) = ( 0.0000000 0.0000000 0.2368421), wk = 0.0028902 k( 154) = ( 0.0000000 0.0000000 0.2631579), wk = 0.0028902 k( 155) = ( 0.0000000 0.0000000 0.2894737), wk = 0.0028902 k( 156) = ( 0.0000000 0.0000000 0.3157895), wk = 0.0028902 k( 157) = ( 0.0000000 0.0000000 0.3421053), wk = 0.0028902 k( 158) = ( 0.0000000 0.0000000 0.3684211), wk = 0.0028902 k( 159) = ( 0.0000000 0.0000000 0.3947368), wk = 0.0028902 k( 160) = ( 0.0000000 0.0000000 0.4210526), wk = 0.0028902 k( 161) = ( 0.0000000 0.0000000 0.4473684), wk = 0.0028902 k( 162) = ( 0.0000000 0.0000000 0.4736842), wk = 0.0028902 k( 163) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028902 k( 164) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028902 k( 165) = ( 0.0000000 0.0121951 0.5000000), wk = 0.0028902 k( 166) = ( 0.0000000 0.0243902 0.5000000), wk = 0.0028902 k( 167) = ( 0.0000000 0.0365854 0.5000000), wk = 0.0028902 k( 168) = ( 0.0000000 0.0487805 0.5000000), wk = 0.0028902 k( 169) = ( 0.0000000 0.0609756 0.5000000), wk = 0.0028902 k( 170) = ( 0.0000000 0.0731707 0.5000000), wk = 0.0028902 k( 171) = ( 0.0000000 0.0853658 0.5000000), wk = 0.0028902 k( 172) = ( 0.0000000 0.0975610 0.5000000), wk = 0.0028902 k( 173) = ( 0.0000000 0.1097561 0.5000000), wk = 0.0028902 k( 174) = ( 0.0000000 0.1219512 0.5000000), wk = 0.0028902 k( 175) = ( 0.0000000 0.1341463 0.5000000), wk = 0.0028902 k( 176) = ( 0.0000000 0.1463415 0.5000000), wk = 0.0028902 k( 177) = ( 0.0000000 0.1585366 0.5000000), wk = 0.0028902 k( 178) = ( 0.0000000 0.1707317 0.5000000), wk = 0.0028902 k( 179) = ( 0.0000000 0.1829268 0.5000000), wk = 0.0028902 k( 180) = ( 0.0000000 0.1951219 0.5000000), wk = 0.0028902 k( 181) = ( 0.0000000 0.2073171 0.5000000), wk = 0.0028902 k( 182) = ( 0.0000000 0.2195122 0.5000000), wk = 0.0028902 k( 183) = ( 0.0000000 0.2317073 0.5000000), wk = 0.0028902 k( 184) = ( 0.0000000 0.2439024 0.5000000), wk = 0.0028902 k( 185) = ( 0.0000000 0.2560976 0.5000000), wk = 0.0028902 k( 186) = ( 0.0000000 0.2682927 0.5000000), wk = 0.0028902 k( 187) = ( 0.0000000 0.2804878 0.5000000), wk = 0.0028902 k( 188) = ( 0.0000000 0.2926829 0.5000000), wk = 0.0028902 k( 189) = ( 0.0000000 0.3048781 0.5000000), wk = 0.0028902 k( 190) = ( 0.0000000 0.3170732 0.5000000), wk = 0.0028902 k( 191) = ( 0.0000000 0.3292683 0.5000000), wk = 0.0028902 k( 192) = ( 0.0000000 0.3414634 0.5000000), wk = 0.0028902 k( 193) = ( 0.0000000 0.3536585 0.5000000), wk = 0.0028902 k( 194) = ( 0.0000000 0.3658537 0.5000000), wk = 0.0028902 k( 195) = ( 0.0000000 0.3780488 0.5000000), wk = 0.0028902 k( 196) = ( 0.0000000 0.3902439 0.5000000), wk = 0.0028902 k( 197) = ( 0.0000000 0.4024390 0.5000000), wk = 0.0028902 k( 198) = ( 0.0000000 0.4146341 0.5000000), wk = 0.0028902 k( 199) = ( 0.0000000 0.4268293 0.5000000), wk = 0.0028902 k( 200) = ( 0.0000000 0.4390244 0.5000000), wk = 0.0028902 k( 201) = ( 0.0000000 0.4512195 0.5000000), wk = 0.0028902 k( 202) = ( 0.0000000 0.4634146 0.5000000), wk = 0.0028902 k( 203) = ( 0.0000000 0.4756098 0.5000000), wk = 0.0028902 k( 204) = ( 0.0000000 0.4878049 0.5000000), wk = 0.0028902 k( 205) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0028902 k( 206) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0028902 k( 207) = ( 0.0121951 0.5000000 0.5000000), wk = 0.0028902 k( 208) = ( 0.0243902 0.5000000 0.5000000), wk = 0.0028902 k( 209) = ( 0.0365854 0.5000000 0.5000000), wk = 0.0028902 k( 210) = ( 0.0487805 0.5000000 0.5000000), wk = 0.0028902 k( 211) = ( 0.0609756 0.5000000 0.5000000), wk = 0.0028902 k( 212) = ( 0.0731707 0.5000000 0.5000000), wk = 0.0028902 k( 213) = ( 0.0853658 0.5000000 0.5000000), wk = 0.0028902 k( 214) = ( 0.0975610 0.5000000 0.5000000), wk = 0.0028902 k( 215) = ( 0.1097561 0.5000000 0.5000000), wk = 0.0028902 k( 216) = ( 0.1219512 0.5000000 0.5000000), wk = 0.0028902 k( 217) = ( 0.1341463 0.5000000 0.5000000), wk = 0.0028902 k( 218) = ( 0.1463415 0.5000000 0.5000000), wk = 0.0028902 k( 219) = ( 0.1585366 0.5000000 0.5000000), wk = 0.0028902 k( 220) = ( 0.1707317 0.5000000 0.5000000), wk = 0.0028902 k( 221) = ( 0.1829268 0.5000000 0.5000000), wk = 0.0028902 k( 222) = ( 0.1951219 0.5000000 0.5000000), wk = 0.0028902 k( 223) = ( 0.2073171 0.5000000 0.5000000), wk = 0.0028902 k( 224) = ( 0.2195122 0.5000000 0.5000000), wk = 0.0028902 k( 225) = ( 0.2317073 0.5000000 0.5000000), wk = 0.0028902 k( 226) = ( 0.2439024 0.5000000 0.5000000), wk = 0.0028902 k( 227) = ( 0.2560976 0.5000000 0.5000000), wk = 0.0028902 k( 228) = ( 0.2682927 0.5000000 0.5000000), wk = 0.0028902 k( 229) = ( 0.2804878 0.5000000 0.5000000), wk = 0.0028902 k( 230) = ( 0.2926829 0.5000000 0.5000000), wk = 0.0028902 k( 231) = ( 0.3048781 0.5000000 0.5000000), wk = 0.0028902 k( 232) = ( 0.3170732 0.5000000 0.5000000), wk = 0.0028902 k( 233) = ( 0.3292683 0.5000000 0.5000000), wk = 0.0028902 k( 234) = ( 0.3414634 0.5000000 0.5000000), wk = 0.0028902 k( 235) = ( 0.3536585 0.5000000 0.5000000), wk = 0.0028902 k( 236) = ( 0.3658537 0.5000000 0.5000000), wk = 0.0028902 k( 237) = ( 0.3780488 0.5000000 0.5000000), wk = 0.0028902 k( 238) = ( 0.3902439 0.5000000 0.5000000), wk = 0.0028902 k( 239) = ( 0.4024390 0.5000000 0.5000000), wk = 0.0028902 k( 240) = ( 0.4146341 0.5000000 0.5000000), wk = 0.0028902 k( 241) = ( 0.4268293 0.5000000 0.5000000), wk = 0.0028902 k( 242) = ( 0.4390244 0.5000000 0.5000000), wk = 0.0028902 k( 243) = ( 0.4512195 0.5000000 0.5000000), wk = 0.0028902 k( 244) = ( 0.4634146 0.5000000 0.5000000), wk = 0.0028902 k( 245) = ( 0.4756098 0.5000000 0.5000000), wk = 0.0028902 k( 246) = ( 0.4878049 0.5000000 0.5000000), wk = 0.0028902 k( 247) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028902 k( 248) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028902 k( 249) = ( 0.4913793 0.4913793 0.5000000), wk = 0.0028902 k( 250) = ( 0.4827586 0.4827586 0.5000000), wk = 0.0028902 k( 251) = ( 0.4741379 0.4741379 0.5000000), wk = 0.0028902 k( 252) = ( 0.4655172 0.4655172 0.5000000), wk = 0.0028902 k( 253) = ( 0.4568966 0.4568966 0.5000000), wk = 0.0028902 k( 254) = ( 0.4482759 0.4482759 0.5000000), wk = 0.0028902 k( 255) = ( 0.4396552 0.4396552 0.5000000), wk = 0.0028902 k( 256) = ( 0.4310345 0.4310345 0.5000000), wk = 0.0028902 k( 257) = ( 0.4224138 0.4224138 0.5000000), wk = 0.0028902 k( 258) = ( 0.4137931 0.4137931 0.5000000), wk = 0.0028902 k( 259) = ( 0.4051724 0.4051724 0.5000000), wk = 0.0028902 k( 260) = ( 0.3965517 0.3965517 0.5000000), wk = 0.0028902 k( 261) = ( 0.3879310 0.3879310 0.5000000), wk = 0.0028902 k( 262) = ( 0.3793103 0.3793103 0.5000000), wk = 0.0028902 k( 263) = ( 0.3706897 0.3706897 0.5000000), wk = 0.0028902 k( 264) = ( 0.3620690 0.3620690 0.5000000), wk = 0.0028902 k( 265) = ( 0.3534483 0.3534483 0.5000000), wk = 0.0028902 k( 266) = ( 0.3448276 0.3448276 0.5000000), wk = 0.0028902 k( 267) = ( 0.3362069 0.3362069 0.5000000), wk = 0.0028902 k( 268) = ( 0.3275862 0.3275862 0.5000000), wk = 0.0028902 k( 269) = ( 0.3189655 0.3189655 0.5000000), wk = 0.0028902 k( 270) = ( 0.3103448 0.3103448 0.5000000), wk = 0.0028902 k( 271) = ( 0.3017241 0.3017241 0.5000000), wk = 0.0028902 k( 272) = ( 0.2931034 0.2931034 0.5000000), wk = 0.0028902 k( 273) = ( 0.2844828 0.2844828 0.5000000), wk = 0.0028902 k( 274) = ( 0.2758621 0.2758621 0.5000000), wk = 0.0028902 k( 275) = ( 0.2672414 0.2672414 0.5000000), wk = 0.0028902 k( 276) = ( 0.2586207 0.2586207 0.5000000), wk = 0.0028902 k( 277) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0028902 k( 278) = ( 0.2413793 0.2413793 0.5000000), wk = 0.0028902 k( 279) = ( 0.2327586 0.2327586 0.5000000), wk = 0.0028902 k( 280) = ( 0.2241379 0.2241379 0.5000000), wk = 0.0028902 k( 281) = ( 0.2155172 0.2155172 0.5000000), wk = 0.0028902 k( 282) = ( 0.2068966 0.2068966 0.5000000), wk = 0.0028902 k( 283) = ( 0.1982759 0.1982759 0.5000000), wk = 0.0028902 k( 284) = ( 0.1896552 0.1896552 0.5000000), wk = 0.0028902 k( 285) = ( 0.1810345 0.1810345 0.5000000), wk = 0.0028902 k( 286) = ( 0.1724138 0.1724138 0.5000000), wk = 0.0028902 k( 287) = ( 0.1637931 0.1637931 0.5000000), wk = 0.0028902 k( 288) = ( 0.1551724 0.1551724 0.5000000), wk = 0.0028902 k( 289) = ( 0.1465517 0.1465517 0.5000000), wk = 0.0028902 k( 290) = ( 0.1379310 0.1379310 0.5000000), wk = 0.0028902 k( 291) = ( 0.1293103 0.1293103 0.5000000), wk = 0.0028902 k( 292) = ( 0.1206897 0.1206897 0.5000000), wk = 0.0028902 k( 293) = ( 0.1120690 0.1120690 0.5000000), wk = 0.0028902 k( 294) = ( 0.1034483 0.1034483 0.5000000), wk = 0.0028902 k( 295) = ( 0.0948276 0.0948276 0.5000000), wk = 0.0028902 k( 296) = ( 0.0862069 0.0862069 0.5000000), wk = 0.0028902 k( 297) = ( 0.0775862 0.0775862 0.5000000), wk = 0.0028902 k( 298) = ( 0.0689655 0.0689655 0.5000000), wk = 0.0028902 k( 299) = ( 0.0603448 0.0603448 0.5000000), wk = 0.0028902 k( 300) = ( 0.0517241 0.0517241 0.5000000), wk = 0.0028902 k( 301) = ( 0.0431035 0.0431035 0.5000000), wk = 0.0028902 k( 302) = ( 0.0344828 0.0344828 0.5000000), wk = 0.0028902 k( 303) = ( 0.0258621 0.0258621 0.5000000), wk = 0.0028902 k( 304) = ( 0.0172414 0.0172414 0.5000000), wk = 0.0028902 k( 305) = ( 0.0086207 0.0086207 0.5000000), wk = 0.0028902 k( 306) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028902 k( 307) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0028902 k( 308) = ( 0.0000000 0.5000000 0.0263158), wk = 0.0028902 k( 309) = ( 0.0000000 0.5000000 0.0526316), wk = 0.0028902 k( 310) = ( 0.0000000 0.5000000 0.0789474), wk = 0.0028902 k( 311) = ( 0.0000000 0.5000000 0.1052632), wk = 0.0028902 k( 312) = ( 0.0000000 0.5000000 0.1315790), wk = 0.0028902 k( 313) = ( 0.0000000 0.5000000 0.1578947), wk = 0.0028902 k( 314) = ( 0.0000000 0.5000000 0.1842105), wk = 0.0028902 k( 315) = ( 0.0000000 0.5000000 0.2105263), wk = 0.0028902 k( 316) = ( 0.0000000 0.5000000 0.2368421), wk = 0.0028902 k( 317) = ( 0.0000000 0.5000000 0.2631579), wk = 0.0028902 k( 318) = ( 0.0000000 0.5000000 0.2894737), wk = 0.0028902 k( 319) = ( 0.0000000 0.5000000 0.3157895), wk = 0.0028902 k( 320) = ( 0.0000000 0.5000000 0.3421053), wk = 0.0028902 k( 321) = ( 0.0000000 0.5000000 0.3684211), wk = 0.0028902 k( 322) = ( 0.0000000 0.5000000 0.3947368), wk = 0.0028902 k( 323) = ( 0.0000000 0.5000000 0.4210526), wk = 0.0028902 k( 324) = ( 0.0000000 0.5000000 0.4473684), wk = 0.0028902 k( 325) = ( 0.0000000 0.5000000 0.4736842), wk = 0.0028902 k( 326) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0028902 k( 327) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0028902 k( 328) = ( 0.5000000 0.5000000 0.0263158), wk = 0.0028902 k( 329) = ( 0.5000000 0.5000000 0.0526316), wk = 0.0028902 k( 330) = ( 0.5000000 0.5000000 0.0789474), wk = 0.0028902 k( 331) = ( 0.5000000 0.5000000 0.1052632), wk = 0.0028902 k( 332) = ( 0.5000000 0.5000000 0.1315790), wk = 0.0028902 k( 333) = ( 0.5000000 0.5000000 0.1578947), wk = 0.0028902 k( 334) = ( 0.5000000 0.5000000 0.1842105), wk = 0.0028902 k( 335) = ( 0.5000000 0.5000000 0.2105263), wk = 0.0028902 k( 336) = ( 0.5000000 0.5000000 0.2368421), wk = 0.0028902 k( 337) = ( 0.5000000 0.5000000 0.2631579), wk = 0.0028902 k( 338) = ( 0.5000000 0.5000000 0.2894737), wk = 0.0028902 k( 339) = ( 0.5000000 0.5000000 0.3157895), wk = 0.0028902 k( 340) = ( 0.5000000 0.5000000 0.3421053), wk = 0.0028902 k( 341) = ( 0.5000000 0.5000000 0.3684211), wk = 0.0028902 k( 342) = ( 0.5000000 0.5000000 0.3947368), wk = 0.0028902 k( 343) = ( 0.5000000 0.5000000 0.4210526), wk = 0.0028902 k( 344) = ( 0.5000000 0.5000000 0.4473684), wk = 0.0028902 k( 345) = ( 0.5000000 0.5000000 0.4736842), wk = 0.0028902 k( 346) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028902 Dense grid: 54677 G-vectors FFT dimensions: ( 36, 36, 81) Smooth grid: 41149 G-vectors FFT dimensions: ( 36, 36, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 284, 34) NL pseudopotentials 0.28 Mb ( 142, 128) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1522) G-vector shells 0.01 Mb ( 775) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.59 Mb ( 284, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.13 Mb ( 128, 2, 34) The potential is recalculated from file : ./ZrGeSb.save/charge-density.dat Starting wfc are 68 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.8 secs Computing kpt #: 3 total cpu time spent up to now is 3.3 secs Computing kpt #: 4 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 4.8 secs Computing kpt #: 7 total cpu time spent up to now is 5.2 secs Computing kpt #: 8 total cpu time spent up to now is 5.7 secs Computing kpt #: 9 total cpu time spent up to now is 6.1 secs Computing kpt #: 10 total cpu time spent up to now is 6.4 secs Computing kpt #: 11 total cpu time spent up to now is 6.8 secs Computing kpt #: 12 total cpu time spent up to now is 7.2 secs Computing kpt #: 13 total cpu time spent up to now is 7.6 secs Computing kpt #: 14 total cpu time spent up to now is 8.0 secs Computing kpt #: 15 total cpu time spent up to now is 8.4 secs Computing kpt #: 16 total cpu time spent up to now is 8.8 secs Computing kpt #: 17 total cpu time spent up to now is 9.3 secs Computing kpt #: 18 total cpu time spent up to now is 9.7 secs Computing kpt #: 19 total cpu time spent up to now is 10.1 secs Computing kpt #: 20 total cpu time spent up to now is 10.5 secs Computing kpt #: 21 total cpu time spent up to now is 11.0 secs Computing kpt #: 22 total cpu time spent up to now is 11.4 secs Computing kpt #: 23 total cpu time spent up to now is 11.8 secs Computing kpt #: 24 total cpu time spent up to now is 12.2 secs Computing kpt #: 25 total cpu time spent up to now is 12.6 secs Computing kpt #: 26 total cpu time spent up to now is 13.0 secs Computing kpt #: 27 total cpu time spent up to now is 13.4 secs Computing kpt #: 28 total cpu time spent up to now is 13.8 secs Computing kpt #: 29 total cpu time spent up to now is 14.2 secs Computing kpt #: 30 total cpu time spent up to now is 14.6 secs Computing kpt #: 31 total cpu time spent up to now is 15.0 secs Computing kpt #: 32 total cpu time spent up to now is 15.4 secs Computing kpt #: 33 total cpu time spent up to now is 15.8 secs Computing kpt #: 34 total cpu time spent up to now is 16.2 secs Computing kpt #: 35 total cpu time spent up to now is 16.7 secs Computing kpt #: 36 total cpu time spent up to now is 17.1 secs Computing kpt #: 37 total cpu time spent up to now is 17.6 secs Computing kpt #: 38 total cpu time spent up to now is 18.1 secs Computing kpt #: 39 total cpu time spent up to now is 18.5 secs Computing kpt #: 40 total cpu time spent up to now is 19.0 secs Computing kpt #: 41 total cpu time spent up to now is 19.5 secs Computing kpt #: 42 total cpu time spent up to now is 19.9 secs Computing kpt #: 43 total cpu time spent up to now is 20.3 secs Computing kpt #: 44 total cpu time spent up to now is 20.8 secs Computing kpt #: 45 total cpu time spent up to now is 21.3 secs Computing kpt #: 46 total cpu time spent up to now is 21.8 secs Computing kpt #: 47 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 22.8 secs Computing kpt #: 48 total cpu time spent up to now is 23.4 secs Computing kpt #: 49 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 24.4 secs Computing kpt #: 50 total cpu time spent up to now is 25.2 secs Computing kpt #: 51 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 26.2 secs Computing kpt #: 52 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 27.2 secs Computing kpt #: 53 total cpu time spent up to now is 27.8 secs Computing kpt #: 54 total cpu time spent up to now is 28.3 secs Computing kpt #: 55 total cpu time spent up to now is 29.2 secs Computing kpt #: 56 total cpu time spent up to now is 29.8 secs Computing kpt #: 57 total cpu time spent up to now is 30.2 secs Computing kpt #: 58 total cpu time spent up to now is 30.7 secs Computing kpt #: 59 total cpu time spent up to now is 31.2 secs Computing kpt #: 60 total cpu time spent up to now is 31.6 secs Computing kpt #: 61 total cpu time spent up to now is 32.1 secs Computing kpt #: 62 total cpu time spent up to now is 32.6 secs Computing kpt #: 63 total cpu time spent up to now is 33.2 secs Computing kpt #: 64 total cpu time spent up to now is 33.8 secs Computing kpt #: 65 total cpu time spent up to now is 34.4 secs Computing kpt #: 66 total cpu time spent up to now is 34.9 secs Computing kpt #: 67 total cpu time spent up to now is 35.4 secs Computing kpt #: 68 total cpu time spent up to now is 35.9 secs Computing kpt #: 69 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 36.9 secs Computing kpt #: 70 total cpu time spent up to now is 37.4 secs Computing kpt #: 71 total cpu time spent up to now is 38.0 secs Computing kpt #: 72 total cpu time spent up to now is 38.4 secs Computing kpt #: 73 total cpu time spent up to now is 39.0 secs Computing kpt #: 74 total cpu time spent up to now is 39.8 secs Computing kpt #: 75 total cpu time spent up to now is 40.4 secs Computing kpt #: 76 total cpu time spent up to now is 41.1 secs Computing kpt #: 77 total cpu time spent up to now is 41.7 secs Computing kpt #: 78 total cpu time spent up to now is 42.3 secs Computing kpt #: 79 total cpu time spent up to now is 43.1 secs Computing kpt #: 80 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 44.1 secs Computing kpt #: 81 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 45.1 secs Computing kpt #: 82 total cpu time spent up to now is 46.0 secs Computing kpt #: 83 total cpu time spent up to now is 46.7 secs Computing kpt #: 84 total cpu time spent up to now is 47.2 secs Computing kpt #: 85 total cpu time spent up to now is 47.7 secs Computing kpt #: 86 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 48.8 secs Computing kpt #: 87 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 49.8 secs Computing kpt #: 88 total cpu time spent up to now is 50.8 secs Computing kpt #: 89 total cpu time spent up to now is 51.4 secs Computing kpt #: 90 total cpu time spent up to now is 52.0 secs Computing kpt #: 91 total cpu time spent up to now is 52.5 secs Computing kpt #: 92 total cpu time spent up to now is 53.1 secs Computing kpt #: 93 total cpu time spent up to now is 53.7 secs Computing kpt #: 94 total cpu time spent up to now is 54.4 secs Computing kpt #: 95 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 55.5 secs Computing kpt #: 96 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 56.6 secs Computing kpt #: 97 total cpu time spent up to now is 57.6 secs Computing kpt #: 98 total cpu time spent up to now is 58.3 secs Computing kpt #: 99 total cpu time spent up to now is 59.0 secs Computing kpt #: 100 total cpu time spent up to now is 59.5 secs Computing kpt #: 101 total cpu time spent up to now is 60.0 secs Computing kpt #: 102 total cpu time spent up to now is 60.5 secs Computing kpt #: 103 total cpu time spent up to now is 60.9 secs Computing kpt #: 104 total cpu time spent up to now is 61.4 secs Computing kpt #: 105 total cpu time spent up to now is 61.8 secs Computing kpt #: 106 total cpu time spent up to now is 62.2 secs Computing kpt #: 107 total cpu time spent up to now is 62.5 secs Computing kpt #: 108 total cpu time spent up to now is 62.9 secs Computing kpt #: 109 total cpu time spent up to now is 63.3 secs Computing kpt #: 110 total cpu time spent up to now is 63.7 secs Computing kpt #: 111 total cpu time spent up to now is 64.1 secs Computing kpt #: 112 total cpu time spent up to now is 64.5 secs Computing kpt #: 113 total cpu time spent up to now is 65.0 secs Computing kpt #: 114 total cpu time spent up to now is 65.4 secs Computing kpt #: 115 total cpu time spent up to now is 65.8 secs Computing kpt #: 116 total cpu time spent up to now is 66.2 secs Computing kpt #: 117 total cpu time spent up to now is 66.6 secs Computing kpt #: 118 total cpu time spent up to now is 67.1 secs Computing kpt #: 119 total cpu time spent up to now is 67.5 secs Computing kpt #: 120 total cpu time spent up to now is 67.9 secs Computing kpt #: 121 total cpu time spent up to now is 68.3 secs Computing kpt #: 122 total cpu time spent up to now is 68.8 secs Computing kpt #: 123 total cpu time spent up to now is 69.2 secs Computing kpt #: 124 total cpu time spent up to now is 69.6 secs Computing kpt #: 125 total cpu time spent up to now is 70.0 secs Computing kpt #: 126 total cpu time spent up to now is 70.4 secs Computing kpt #: 127 total cpu time spent up to now is 70.8 secs Computing kpt #: 128 total cpu time spent up to now is 71.2 secs Computing kpt #: 129 total cpu time spent up to now is 71.6 secs Computing kpt #: 130 total cpu time spent up to now is 72.0 secs Computing kpt #: 131 total cpu time spent up to now is 72.4 secs Computing kpt #: 132 total cpu time spent up to now is 72.8 secs Computing kpt #: 133 total cpu time spent up to now is 73.2 secs Computing kpt #: 134 total cpu time spent up to now is 73.6 secs Computing kpt #: 135 total cpu time spent up to now is 74.1 secs Computing kpt #: 136 total cpu time spent up to now is 74.5 secs Computing kpt #: 137 total cpu time spent up to now is 74.9 secs Computing kpt #: 138 total cpu time spent up to now is 75.3 secs Computing kpt #: 139 total cpu time spent up to now is 75.8 secs Computing kpt #: 140 total cpu time spent up to now is 76.3 secs Computing kpt #: 141 total cpu time spent up to now is 76.9 secs Computing kpt #: 142 total cpu time spent up to now is 77.4 secs Computing kpt #: 143 total cpu time spent up to now is 78.0 secs Computing kpt #: 144 total cpu time spent up to now is 78.5 secs Computing kpt #: 145 total cpu time spent up to now is 79.1 secs Computing kpt #: 146 total cpu time spent up to now is 79.6 secs Computing kpt #: 147 total cpu time spent up to now is 80.2 secs Computing kpt #: 148 total cpu time spent up to now is 80.8 secs Computing kpt #: 149 total cpu time spent up to now is 81.4 secs Computing kpt #: 150 total cpu time spent up to now is 82.1 secs Computing kpt #: 151 total cpu time spent up to now is 82.7 secs Computing kpt #: 152 total cpu time spent up to now is 83.3 secs Computing kpt #: 153 total cpu time spent up to now is 83.7 secs Computing kpt #: 154 total cpu time spent up to now is 84.2 secs Computing kpt #: 155 total cpu time spent up to now is 84.8 secs Computing kpt #: 156 total cpu time spent up to now is 85.4 secs Computing kpt #: 157 total cpu time spent up to now is 86.0 secs Computing kpt #: 158 total cpu time spent up to now is 86.7 secs Computing kpt #: 159 total cpu time spent up to now is 87.4 secs Computing kpt #: 160 total cpu time spent up to now is 88.0 secs Computing kpt #: 161 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 89.1 secs Computing kpt #: 162 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 90.1 secs Computing kpt #: 163 total cpu time spent up to now is 91.0 secs Computing kpt #: 164 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 92.1 secs Computing kpt #: 165 total cpu time spent up to now is 92.8 secs Computing kpt #: 166 total cpu time spent up to now is 93.3 secs Computing kpt #: 167 total cpu time spent up to now is 93.7 secs Computing kpt #: 168 total cpu time spent up to now is 94.1 secs Computing kpt #: 169 total cpu time spent up to now is 94.4 secs Computing kpt #: 170 total cpu time spent up to now is 94.8 secs Computing kpt #: 171 total cpu time spent up to now is 95.2 secs Computing kpt #: 172 total cpu time spent up to now is 95.5 secs Computing kpt #: 173 total cpu time spent up to now is 95.9 secs Computing kpt #: 174 total cpu time spent up to now is 96.3 secs Computing kpt #: 175 total cpu time spent up to now is 96.7 secs Computing kpt #: 176 total cpu time spent up to now is 97.0 secs Computing kpt #: 177 total cpu time spent up to now is 97.4 secs Computing kpt #: 178 total cpu time spent up to now is 97.8 secs Computing kpt #: 179 total cpu time spent up to now is 98.1 secs Computing kpt #: 180 total cpu time spent up to now is 98.5 secs Computing kpt #: 181 total cpu time spent up to now is 98.9 secs Computing kpt #: 182 total cpu time spent up to now is 99.3 secs Computing kpt #: 183 total cpu time spent up to now is 99.6 secs Computing kpt #: 184 total cpu time spent up to now is 100.0 secs Computing kpt #: 185 total cpu time spent up to now is 100.5 secs Computing kpt #: 186 total cpu time spent up to now is 100.9 secs Computing kpt #: 187 total cpu time spent up to now is 101.3 secs Computing kpt #: 188 total cpu time spent up to now is 101.8 secs Computing kpt #: 189 total cpu time spent up to now is 102.3 secs Computing kpt #: 190 total cpu time spent up to now is 102.7 secs Computing kpt #: 191 total cpu time spent up to now is 103.2 secs Computing kpt #: 192 total cpu time spent up to now is 103.7 secs Computing kpt #: 193 total cpu time spent up to now is 104.2 secs Computing kpt #: 194 total cpu time spent up to now is 104.7 secs Computing kpt #: 195 total cpu time spent up to now is 105.2 secs Computing kpt #: 196 total cpu time spent up to now is 105.8 secs Computing kpt #: 197 total cpu time spent up to now is 106.3 secs Computing kpt #: 198 total cpu time spent up to now is 107.0 secs Computing kpt #: 199 total cpu time spent up to now is 107.6 secs Computing kpt #: 200 total cpu time spent up to now is 108.2 secs Computing kpt #: 201 total cpu time spent up to now is 108.8 secs Computing kpt #: 202 total cpu time spent up to now is 109.4 secs Computing kpt #: 203 total cpu time spent up to now is 110.1 secs Computing kpt #: 204 total cpu time spent up to now is 110.6 secs Computing kpt #: 205 total cpu time spent up to now is 111.0 secs Computing kpt #: 206 total cpu time spent up to now is 111.5 secs Computing kpt #: 207 total cpu time spent up to now is 112.2 secs Computing kpt #: 208 total cpu time spent up to now is 112.8 secs Computing kpt #: 209 total cpu time spent up to now is 113.4 secs Computing kpt #: 210 total cpu time spent up to now is 113.9 secs Computing kpt #: 211 total cpu time spent up to now is 114.4 secs Computing kpt #: 212 total cpu time spent up to now is 115.0 secs Computing kpt #: 213 total cpu time spent up to now is 115.5 secs Computing kpt #: 214 total cpu time spent up to now is 116.1 secs Computing kpt #: 215 total cpu time spent up to now is 116.6 secs Computing kpt #: 216 total cpu time spent up to now is 117.2 secs Computing kpt #: 217 total cpu time spent up to now is 117.8 secs Computing kpt #: 218 total cpu time spent up to now is 118.8 secs Computing kpt #: 219 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 119.8 secs Computing kpt #: 220 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 120.8 secs Computing kpt #: 221 total cpu time spent up to now is 121.7 secs Computing kpt #: 222 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 122.8 secs Computing kpt #: 223 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 123.7 secs Computing kpt #: 224 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 124.8 secs Computing kpt #: 225 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 125.8 secs Computing kpt #: 226 total cpu time spent up to now is 126.8 secs Computing kpt #: 227 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 127.8 secs Computing kpt #: 228 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 128.9 secs Computing kpt #: 229 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 129.9 secs Computing kpt #: 230 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 130.9 secs Computing kpt #: 231 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 132.0 secs Computing kpt #: 232 total cpu time spent up to now is 132.8 secs Computing kpt #: 233 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 133.9 secs Computing kpt #: 234 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 134.9 secs Computing kpt #: 235 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 135.9 secs Computing kpt #: 236 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 137.0 secs Computing kpt #: 237 total cpu time spent up to now is 137.8 secs Computing kpt #: 238 total cpu time spent up to now is 138.3 secs Computing kpt #: 239 total cpu time spent up to now is 138.8 secs Computing kpt #: 240 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 139.9 secs Computing kpt #: 241 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 141.0 secs Computing kpt #: 242 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 142.0 secs Computing kpt #: 243 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 143.0 secs Computing kpt #: 244 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 144.1 secs Computing kpt #: 245 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 145.1 secs Computing kpt #: 246 total cpu time spent up to now is 145.8 secs Computing kpt #: 247 total cpu time spent up to now is 146.2 secs Computing kpt #: 248 total cpu time spent up to now is 146.6 secs Computing kpt #: 249 total cpu time spent up to now is 147.6 secs Computing kpt #: 250 total cpu time spent up to now is 148.5 secs Computing kpt #: 251 total cpu time spent up to now is 149.3 secs Computing kpt #: 252 total cpu time spent up to now is 149.9 secs Computing kpt #: 253 total cpu time spent up to now is 150.4 secs Computing kpt #: 254 total cpu time spent up to now is 151.0 secs Computing kpt #: 255 total cpu time spent up to now is 151.5 secs Computing kpt #: 256 total cpu time spent up to now is 152.0 secs Computing kpt #: 257 total cpu time spent up to now is 152.6 secs Computing kpt #: 258 total cpu time spent up to now is 153.1 secs Computing kpt #: 259 total cpu time spent up to now is 153.6 secs Computing kpt #: 260 total cpu time spent up to now is 154.0 secs Computing kpt #: 261 total cpu time spent up to now is 154.5 secs Computing kpt #: 262 total cpu time spent up to now is 154.9 secs Computing kpt #: 263 total cpu time spent up to now is 155.3 secs Computing kpt #: 264 total cpu time spent up to now is 155.8 secs Computing kpt #: 265 total cpu time spent up to now is 156.2 secs Computing kpt #: 266 total cpu time spent up to now is 156.7 secs Computing kpt #: 267 total cpu time spent up to now is 157.1 secs Computing kpt #: 268 total cpu time spent up to now is 157.6 secs Computing kpt #: 269 total cpu time spent up to now is 158.1 secs Computing kpt #: 270 total cpu time spent up to now is 158.6 secs Computing kpt #: 271 total cpu time spent up to now is 159.0 secs Computing kpt #: 272 total cpu time spent up to now is 159.5 secs Computing kpt #: 273 total cpu time spent up to now is 160.0 secs Computing kpt #: 274 total cpu time spent up to now is 160.5 secs Computing kpt #: 275 total cpu time spent up to now is 161.0 secs Computing kpt #: 276 total cpu time spent up to now is 161.4 secs Computing kpt #: 277 total cpu time spent up to now is 161.8 secs Computing kpt #: 278 total cpu time spent up to now is 162.3 secs Computing kpt #: 279 total cpu time spent up to now is 162.7 secs Computing kpt #: 280 total cpu time spent up to now is 163.1 secs Computing kpt #: 281 total cpu time spent up to now is 163.6 secs Computing kpt #: 282 total cpu time spent up to now is 164.1 secs Computing kpt #: 283 total cpu time spent up to now is 164.6 secs Computing kpt #: 284 total cpu time spent up to now is 165.0 secs Computing kpt #: 285 total cpu time spent up to now is 165.4 secs Computing kpt #: 286 total cpu time spent up to now is 165.8 secs Computing kpt #: 287 total cpu time spent up to now is 166.1 secs Computing kpt #: 288 total cpu time spent up to now is 166.5 secs Computing kpt #: 289 total cpu time spent up to now is 166.9 secs Computing kpt #: 290 total cpu time spent up to now is 167.3 secs Computing kpt #: 291 total cpu time spent up to now is 167.6 secs Computing kpt #: 292 total cpu time spent up to now is 168.0 secs Computing kpt #: 293 total cpu time spent up to now is 168.4 secs Computing kpt #: 294 total cpu time spent up to now is 168.7 secs Computing kpt #: 295 total cpu time spent up to now is 169.1 secs Computing kpt #: 296 total cpu time spent up to now is 169.5 secs Computing kpt #: 297 total cpu time spent up to now is 169.8 secs Computing kpt #: 298 total cpu time spent up to now is 170.2 secs Computing kpt #: 299 total cpu time spent up to now is 170.6 secs Computing kpt #: 300 total cpu time spent up to now is 170.9 secs Computing kpt #: 301 total cpu time spent up to now is 171.3 secs Computing kpt #: 302 total cpu time spent up to now is 171.7 secs Computing kpt #: 303 total cpu time spent up to now is 172.2 secs Computing kpt #: 304 total cpu time spent up to now is 172.7 secs Computing kpt #: 305 total cpu time spent up to now is 173.4 secs Computing kpt #: 306 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 174.5 secs Computing kpt #: 307 total cpu time spent up to now is 174.9 secs Computing kpt #: 308 total cpu time spent up to now is 175.3 secs Computing kpt #: 309 total cpu time spent up to now is 175.7 secs Computing kpt #: 310 total cpu time spent up to now is 176.2 secs Computing kpt #: 311 total cpu time spent up to now is 176.6 secs Computing kpt #: 312 total cpu time spent up to now is 177.0 secs Computing kpt #: 313 total cpu time spent up to now is 177.4 secs Computing kpt #: 314 total cpu time spent up to now is 177.9 secs Computing kpt #: 315 total cpu time spent up to now is 178.4 secs Computing kpt #: 316 total cpu time spent up to now is 179.2 secs Computing kpt #: 317 total cpu time spent up to now is 179.7 secs Computing kpt #: 318 total cpu time spent up to now is 180.2 secs Computing kpt #: 319 total cpu time spent up to now is 180.8 secs Computing kpt #: 320 total cpu time spent up to now is 181.2 secs Computing kpt #: 321 total cpu time spent up to now is 181.7 secs Computing kpt #: 322 total cpu time spent up to now is 182.1 secs Computing kpt #: 323 total cpu time spent up to now is 182.6 secs Computing kpt #: 324 total cpu time spent up to now is 183.0 secs Computing kpt #: 325 total cpu time spent up to now is 183.5 secs Computing kpt #: 326 total cpu time spent up to now is 184.0 secs Computing kpt #: 327 total cpu time spent up to now is 184.5 secs Computing kpt #: 328 total cpu time spent up to now is 185.0 secs Computing kpt #: 329 total cpu time spent up to now is 185.6 secs Computing kpt #: 330 total cpu time spent up to now is 186.2 secs Computing kpt #: 331 total cpu time spent up to now is 186.9 secs Computing kpt #: 332 total cpu time spent up to now is 187.6 secs Computing kpt #: 333 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 188.7 secs Computing kpt #: 334 total cpu time spent up to now is 189.5 secs Computing kpt #: 335 total cpu time spent up to now is 190.3 secs Computing kpt #: 336 total cpu time spent up to now is 191.0 secs Computing kpt #: 337 total cpu time spent up to now is 191.5 secs Computing kpt #: 338 total cpu time spent up to now is 192.1 secs Computing kpt #: 339 total cpu time spent up to now is 192.6 secs Computing kpt #: 340 total cpu time spent up to now is 193.1 secs Computing kpt #: 341 total cpu time spent up to now is 193.5 secs Computing kpt #: 342 total cpu time spent up to now is 194.0 secs Computing kpt #: 343 total cpu time spent up to now is 194.4 secs Computing kpt #: 344 total cpu time spent up to now is 194.8 secs Computing kpt #: 345 total cpu time spent up to now is 195.2 secs Computing kpt #: 346 total cpu time spent up to now is 195.7 secs ethr = 3.85E-08, avg # of iterations = 46.0 total cpu time spent up to now is 195.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5161 PWs) bands (ev): -3.3508 -3.3508 -2.2655 -2.2655 -0.2823 -0.2823 4.6901 4.6901 4.8887 4.8887 5.3162 5.3162 6.1878 6.1878 6.2281 6.2281 7.0720 7.0720 7.2233 7.2233 7.3987 7.3987 8.8974 8.8974 8.9025 8.9025 9.1180 9.1180 9.2932 9.2932 9.8432 9.8432 10.4072 10.4072 k = 0.0000 0.0122-0.0000 ( 5147 PWs) bands (ev): -3.3493 -3.3493 -2.2642 -2.2642 -0.2813 -0.2813 4.6780 4.6780 4.8901 4.8901 5.3115 5.3115 6.1915 6.1915 6.2309 6.2309 7.0723 7.0723 7.2225 7.2225 7.3972 7.3972 8.8992 8.8992 8.9093 8.9093 9.1182 9.1182 9.2906 9.2906 9.8443 9.8443 10.3984 10.3984 k = 0.0000 0.0244-0.0000 ( 5149 PWs) bands (ev): -3.3446 -3.3446 -2.2605 -2.2605 -0.2783 -0.2783 4.6424 4.6424 4.8941 4.8941 5.2974 5.2974 6.2011 6.2011 6.2400 6.2400 7.0731 7.0731 7.2202 7.2202 7.3929 7.3929 8.9035 8.9035 8.9292 8.9292 9.1194 9.1194 9.2829 9.2829 9.8475 9.8475 10.3733 10.3733 k = 0.0000 0.0366-0.0000 ( 5149 PWs) bands (ev): -3.3369 -3.3369 -2.2543 -2.2543 -0.2733 -0.2733 4.5852 4.5852 4.9008 4.9008 5.2740 5.2740 6.2140 6.2140 6.2563 6.2563 7.0750 7.0750 7.2161 7.2161 7.3864 7.3864 8.9081 8.9081 8.9614 8.9614 9.1236 9.1236 9.2701 9.2701 9.8530 9.8530 10.3354 10.3354 k = 0.0000 0.0488-0.0000 ( 5145 PWs) bands (ev): -3.3260 -3.3260 -2.2456 -2.2456 -0.2664 -0.2664 4.5093 4.5093 4.9097 4.9097 5.2418 5.2418 6.2282 6.2282 6.2795 6.2795 7.0782 7.0782 7.2101 7.2101 7.3785 7.3785 8.9091 8.9091 9.0040 9.0040 9.1337 9.1337 9.2527 9.2527 9.8610 9.8610 10.2888 10.2888 k = 0.0000 0.0610-0.0000 ( 5145 PWs) bands (ev): -3.3121 -3.3121 -2.2344 -2.2344 -0.2577 -0.2577 4.4175 4.4175 4.9207 4.9207 5.2014 5.2014 6.2437 6.2437 6.3070 6.3070 7.0833 7.0833 7.2020 7.2020 7.3701 7.3701 8.9027 8.9027 9.0549 9.0549 9.1526 9.1526 9.2310 9.2310 9.8720 9.8720 10.2375 10.2375 k = 0.0000 0.0732-0.0000 ( 5145 PWs) bands (ev): -3.2951 -3.2951 -2.2207 -2.2207 -0.2471 -0.2471 4.3127 4.3127 4.9324 4.9324 5.1541 5.1541 6.2613 6.2613 6.3365 6.3365 7.0907 7.0907 7.1914 7.1914 7.3619 7.3619 8.8868 8.8868 9.1105 9.1105 9.1799 9.1799 9.2081 9.2081 9.8865 9.8865 10.1851 10.1851 k = 0.0000 0.0854-0.0000 ( 5141 PWs) bands (ev): -3.2750 -3.2750 -2.2046 -2.2046 -0.2349 -0.2349 4.1971 4.1971 4.9419 4.9419 5.1035 5.1035 6.2812 6.2812 6.3662 6.3662 7.1004 7.1004 7.1780 7.1780 7.3548 7.3548 8.8617 8.8617 9.1493 9.1493 9.1935 9.1935 9.2240 9.2240 9.9046 9.9046 10.1349 10.1349 k = 0.0000 0.0976-0.0000 ( 5139 PWs) bands (ev): -3.2518 -3.2518 -2.1860 -2.1860 -0.2210 -0.2210 4.0730 4.0730 4.9383 4.9383 5.0610 5.0610 6.3037 6.3037 6.3952 6.3952 7.1124 7.1124 7.1613 7.1613 7.3493 7.3493 8.8287 8.8287 9.1249 9.1249 9.2443 9.2443 9.2697 9.2697 9.9252 9.9252 10.0910 10.0910 k = 0.0000 0.1098-0.0000 ( 5143 PWs) bands (ev): -3.2256 -3.2256 -2.1649 -2.1649 -0.2057 -0.2057 3.9420 3.9420 4.9012 4.9012 5.0476 5.0476 6.3289 6.3289 6.4230 6.4230 7.1258 7.1258 7.1409 7.1409 7.3462 7.3462 8.7894 8.7894 9.0848 9.0848 9.3001 9.3001 9.3253 9.3253 9.9422 9.9422 10.0626 10.0626 k = 0.0000 0.1220-0.0000 ( 5149 PWs) bands (ev): -3.1963 -3.1963 -2.1414 -2.1414 -0.1892 -0.1892 3.8055 3.8055 4.8350 4.8350 5.0598 5.0598 6.3568 6.3568 6.4498 6.4498 7.1155 7.1155 7.1402 7.1402 7.3465 7.3465 8.7452 8.7452 9.0386 9.0386 9.3496 9.3496 9.3882 9.3882 9.9397 9.9397 10.0674 10.0674 k = 0.0000 0.1341-0.0000 ( 5141 PWs) bands (ev): -3.1640 -3.1640 -2.1154 -2.1154 -0.1715 -0.1715 3.6646 3.6646 4.7552 4.7552 5.0828 5.0828 6.3874 6.3874 6.4758 6.4758 7.0855 7.0855 7.1536 7.1536 7.3510 7.3510 8.6976 8.6976 8.9875 8.9875 9.3931 9.3931 9.4540 9.4540 9.9177 9.9177 10.1065 10.1065 k = 0.0000 0.1463-0.0000 ( 5151 PWs) bands (ev): -3.1286 -3.1286 -2.0870 -2.0870 -0.1530 -0.1530 3.5204 3.5204 4.6684 4.6684 5.1110 5.1110 6.4207 6.4207 6.5013 6.5013 7.0498 7.0498 7.1650 7.1650 7.3606 7.3606 8.6476 8.6476 8.9323 8.9323 9.4301 9.4301 9.5213 9.5213 9.8905 9.8905 10.1652 10.1652 k = 0.0000 0.1585-0.0000 ( 5155 PWs) bands (ev): -3.0903 -3.0903 -2.0561 -2.0561 -0.1338 -0.1338 3.3735 3.3735 4.5773 4.5773 5.1425 5.1425 6.4565 6.4565 6.5269 6.5269 7.0080 7.0080 7.1735 7.1735 7.3759 7.3759 8.5963 8.5963 8.8737 8.8737 9.4600 9.4600 9.5896 9.5896 9.8643 9.8643 10.2357 10.2357 k = 0.0000 0.1707-0.0000 ( 5153 PWs) bands (ev): -3.0489 -3.0489 -2.0229 -2.0229 -0.1143 -0.1143 3.2246 3.2246 4.4836 4.4836 5.1764 5.1764 6.4947 6.4947 6.5529 6.5529 6.9601 6.9601 7.1788 7.1788 7.3966 7.3966 8.5444 8.5444 8.8123 8.8123 9.4832 9.4832 9.6588 9.6588 9.8404 9.8404 10.3138 10.3138 k = 0.0000 0.1829-0.0000 ( 5152 PWs) bands (ev): -3.0046 -3.0046 -1.9872 -1.9872 -0.0948 -0.0948 3.0744 3.0744 4.3886 4.3886 5.2120 5.2120 6.5345 6.5345 6.5802 6.5802 6.9059 6.9059 7.1815 7.1815 7.4219 7.4219 8.4924 8.4924 8.7490 8.7490 9.5006 9.5006 9.7282 9.7282 9.8194 9.8194 10.3955 10.3955 k = 0.0000 0.1951-0.0000 ( 5150 PWs) bands (ev): -2.9574 -2.9574 -1.9492 -1.9492 -0.0756 -0.0756 2.9233 2.9233 4.2934 4.2934 5.2489 5.2489 6.5745 6.5745 6.6103 6.6103 6.8460 6.8460 7.1821 7.1821 7.4507 7.4507 8.4408 8.4408 8.6845 8.6845 9.5134 9.5134 9.7846 9.7846 9.8142 9.8142 10.4748 10.4748 k = 0.0000 0.2073-0.0000 ( 5146 PWs) bands (ev): -2.9072 -2.9072 -1.9087 -1.9087 -0.0571 -0.0571 2.7717 2.7717 4.1991 4.1991 5.2862 5.2862 6.6112 6.6112 6.6465 6.6465 6.7815 6.7815 7.1814 7.1814 7.4820 7.4820 8.3896 8.3896 8.6198 8.6198 9.5225 9.5225 9.7751 9.7751 9.8767 9.8767 10.5361 10.5361 k = 0.0000 0.2195-0.0000 ( 5150 PWs) bands (ev): -2.8541 -2.8541 -1.8659 -1.8659 -0.0398 -0.0398 2.6201 2.6201 4.1067 4.1067 5.3232 5.3232 6.6424 6.6424 6.6855 6.6855 6.7187 6.7187 7.1798 7.1798 7.5148 7.5148 8.3386 8.3386 8.5553 8.5553 9.5290 9.5290 9.7570 9.7570 9.9489 9.9489 10.5542 10.5542 k = 0.0000 0.2317-0.0000 ( 5146 PWs) bands (ev): -2.7982 -2.7982 -1.8208 -1.8208 -0.0241 -0.0241 2.4688 2.4688 4.0171 4.0171 5.3586 5.3586 6.6330 6.6330 6.6772 6.6772 6.7447 6.7447 7.1779 7.1779 7.5483 7.5483 8.2879 8.2879 8.4919 8.4919 9.5336 9.5336 9.7379 9.7379 10.0226 10.0226 10.5500 10.5500 k = 0.0000 0.2439-0.0000 ( 5142 PWs) bands (ev): -2.7394 -2.7394 -1.7734 -1.7734 -0.0107 -0.0107 2.3181 2.3181 3.9313 3.9313 5.3909 5.3909 6.5635 6.5635 6.7044 6.7044 6.7979 6.7979 7.1761 7.1761 7.5817 7.5817 8.2369 8.2369 8.4299 8.4299 9.5370 9.5370 9.7177 9.7177 10.0973 10.0973 10.5454 10.5454 k = 0.0000 0.2561-0.0000 ( 5142 PWs) bands (ev): -2.6777 -2.6777 -1.7237 -1.7237 0.0001 0.0001 2.1682 2.1682 3.8502 3.8502 5.4179 5.4179 6.4941 6.4941 6.7332 6.7332 6.8549 6.8549 7.1744 7.1744 7.6143 7.6143 8.1857 8.1857 8.3699 8.3699 9.5399 9.5399 9.6956 9.6956 10.1728 10.1728 10.5459 10.5459 k = 0.0000 0.2683-0.0000 ( 5138 PWs) bands (ev): -2.6134 -2.6134 -1.6717 -1.6717 0.0075 0.0075 2.0195 2.0195 3.7746 3.7746 5.4365 5.4365 6.4303 6.4303 6.7625 6.7625 6.9148 6.9148 7.1733 7.1733 7.6453 7.6453 8.1341 8.1341 8.3120 8.3120 9.5428 9.5428 9.6714 9.6714 10.2491 10.2491 10.5526 10.5526 k = 0.0000 0.2805-0.0000 ( 5136 PWs) bands (ev): -2.5462 -2.5462 -1.6175 -1.6175 0.0109 0.0109 1.8722 1.8722 3.7054 3.7054 5.4431 5.4431 6.3767 6.3767 6.7920 6.7920 6.9773 6.9773 7.1730 7.1730 7.6737 7.6737 8.0824 8.0824 8.2564 8.2564 9.5461 9.5461 9.6444 9.6444 10.3260 10.3260 10.5656 10.5656 k = 0.0000 0.2927-0.0000 ( 5128 PWs) bands (ev): -2.4764 -2.4764 -1.5610 -1.5610 0.0098 0.0098 1.7266 1.7266 3.6434 3.6434 5.4340 5.4340 6.3377 6.3377 6.8218 6.8218 7.0422 7.0422 7.1737 7.1737 7.6985 7.6985 8.0311 8.0311 8.2029 8.2029 9.5498 9.5498 9.6150 9.6150 10.4035 10.4035 10.5846 10.5846 k = 0.0000 0.3049-0.0000 ( 5128 PWs) bands (ev): -2.4039 -2.4039 -1.5024 -1.5024 0.0035 0.0035 1.5828 1.5828 3.5891 3.5891 5.4064 5.4064 6.3168 6.3168 6.8519 6.8519 7.1085 7.1085 7.1763 7.1763 7.7183 7.7183 7.9810 7.9810 8.1514 8.1514 9.5505 9.5505 9.5866 9.5866 10.4809 10.4809 10.6093 10.6093 k = 0.0000 0.3171-0.0000 ( 5134 PWs) bands (ev): -2.3289 -2.3289 -1.4416 -1.4416 -0.0086 -0.0086 1.4413 1.4413 3.5434 3.5434 5.3597 5.3597 6.3149 6.3149 6.8820 6.8820 7.1650 7.1650 7.1923 7.1923 7.7310 7.7310 7.9340 7.9340 8.1015 8.1015 9.5291 9.5291 9.5787 9.5787 10.5571 10.5571 10.6400 10.6400 k = 0.0000 0.3293-0.0000 ( 5130 PWs) bands (ev): -2.2513 -2.2513 -1.3787 -1.3787 -0.0270 -0.0270 1.3021 1.3021 3.5067 3.5067 5.2958 5.2958 6.3308 6.3308 6.9123 6.9123 7.1775 7.1775 7.2559 7.2559 7.7335 7.7335 7.8925 7.8925 8.0531 8.0531 9.4887 9.4887 9.5885 9.5885 10.6272 10.6272 10.6802 10.6802 k = 0.0000 0.3415-0.0000 ( 5138 PWs) bands (ev): -2.1712 -2.1712 -1.3137 -1.3137 -0.0520 -0.0520 1.1657 1.1657 3.4795 3.4795 5.2181 5.2181 6.3613 6.3613 6.9425 6.9425 7.1840 7.1840 7.3290 7.3290 7.7221 7.7221 7.8600 7.8600 8.0061 8.0061 9.4409 9.4409 9.6049 9.6049 10.6801 10.6801 10.7392 10.7392 k = 0.0000 0.3537-0.0000 ( 5138 PWs) bands (ev): -2.0888 -2.0888 -1.2467 -1.2467 -0.0841 -0.0841 1.0321 1.0321 3.4620 3.4620 5.1301 5.1301 6.4034 6.4034 6.9726 6.9726 7.1915 7.1915 7.4047 7.4047 7.6959 7.6959 7.8371 7.8371 7.9603 7.9603 9.3877 9.3877 9.6265 9.6265 10.7192 10.7192 10.8114 10.8114 k = 0.0000 0.3659-0.0000 ( 5132 PWs) bands (ev): -2.0040 -2.0040 -1.1777 -1.1777 -0.1235 -0.1235 0.9018 0.9018 3.4545 3.4545 5.0348 5.0348 6.4542 6.4542 7.0026 7.0026 7.2007 7.2007 7.4819 7.4819 7.6594 7.6594 7.8192 7.8192 7.9158 7.9158 9.3294 9.3294 9.6535 9.6535 10.7523 10.7523 10.8855 10.8855 k = 0.0000 0.3780-0.0000 ( 5136 PWs) bands (ev): -1.9171 -1.9171 -1.1068 -1.1068 -0.1703 -0.1703 0.7748 0.7748 3.4568 3.4568 4.9349 4.9349 6.5114 6.5114 7.0324 7.0324 7.2120 7.2120 7.5598 7.5598 7.6180 7.6180 7.8008 7.8008 7.8732 7.8732 9.2662 9.2662 9.6863 9.6863 10.7796 10.7796 10.9563 10.9563 k = 0.0000 0.3902-0.0000 ( 5150 PWs) bands (ev): -1.8280 -1.8280 -1.0339 -1.0339 -0.2243 -0.2243 0.6515 0.6515 3.4688 3.4688 4.8321 4.8321 6.5733 6.5733 7.0619 7.0619 7.2254 7.2254 7.5747 7.5747 7.6357 7.6357 7.7796 7.7796 7.8343 7.8343 9.1985 9.1985 9.7249 9.7249 10.7981 10.7981 11.0192 11.0192 k = 0.0000 0.4024-0.0000 ( 5148 PWs) bands (ev): -1.7370 -1.7370 -0.9591 -0.9591 -0.2855 -0.2855 0.5320 0.5320 3.4904 3.4904 4.7279 4.7279 6.6385 6.6385 7.0911 7.0911 7.2412 7.2412 7.5311 7.5311 7.6956 7.6956 7.7557 7.7557 7.8115 7.8115 9.1267 9.1267 9.7696 9.7696 10.8031 10.8031 11.0690 11.0690 k = 0.0000 0.4146-0.0000 ( 5148 PWs) bands (ev): -1.6442 -1.6442 -0.8825 -0.8825 -0.3534 -0.3534 0.4164 0.4164 3.5211 3.5211 4.6236 4.6236 6.7059 6.7059 7.1201 7.1201 7.2594 7.2594 7.4881 7.4881 7.6997 7.6997 7.7261 7.7261 7.8472 7.8472 9.0510 9.0510 9.8202 9.8202 10.7896 10.7896 11.1042 11.1042 k = 0.0000 0.4268-0.0000 ( 5140 PWs) bands (ev): -1.5498 -1.5498 -0.8040 -0.8040 -0.4276 -0.4276 0.3046 0.3046 3.5606 3.5606 4.5199 4.5199 6.7745 6.7745 7.1489 7.1489 7.2797 7.2797 7.4462 7.4462 7.6692 7.6692 7.6891 7.6891 7.9222 7.9222 8.9719 8.9719 9.8764 9.8764 10.7547 10.7547 11.1289 11.1289 k = 0.0000 0.4390-0.0000 ( 5144 PWs) bands (ev): -1.4540 -1.4540 -0.7239 -0.7239 -0.5074 -0.5074 0.1967 0.1967 3.6082 3.6082 4.4177 4.4177 6.8432 6.8432 7.1775 7.1775 7.3015 7.3015 7.4061 7.4061 7.6294 7.6294 7.6501 7.6501 8.0062 8.0062 8.8900 8.8900 9.9381 9.9381 10.7004 10.7004 11.1478 11.1478 k = 0.0000 0.4512-0.0000 ( 5152 PWs) bands (ev): -1.3571 -1.3571 -0.6426 -0.6426 -0.5914 -0.5914 0.0924 0.0924 3.6635 3.6635 4.3177 4.3177 6.9112 6.9112 7.2055 7.2055 7.3214 7.3214 7.3715 7.3715 7.5850 7.5850 7.6118 7.6118 8.0934 8.0934 8.8055 8.8055 10.0047 10.0047 10.6322 10.6322 11.1637 11.1637 k = 0.0000 0.4634-0.0000 ( 5154 PWs) bands (ev): -1.2594 -1.2594 -0.6819 -0.6819 -0.5570 -0.5570 -0.0084 -0.0084 3.7260 3.7260 4.2204 4.2204 6.9772 6.9772 7.2288 7.2288 7.3196 7.3196 7.3654 7.3654 7.5388 7.5388 7.5747 7.5747 8.1822 8.1822 8.7191 8.7191 10.0757 10.0757 10.5555 10.5555 11.1777 11.1777 k = 0.0000 0.4756-0.0000 ( 5136 PWs) bands (ev): -1.1612 -1.1612 -0.7740 -0.7740 -0.4714 -0.4714 -0.1062 -0.1062 3.7951 3.7951 4.1265 4.1265 7.0402 7.0402 7.2298 7.2298 7.3142 7.3142 7.3839 7.3839 7.4954 7.4954 7.5392 7.5392 8.2719 8.2719 8.6311 8.6311 10.1507 10.1507 10.4746 10.4746 11.1898 11.1898 k = 0.0000 0.4878-0.0000 ( 5132 PWs) bands (ev): -1.0630 -1.0630 -0.8687 -0.8687 -0.3835 -0.3835 -0.2011 -0.2011 3.8703 3.8703 4.0365 4.0365 7.0989 7.0989 7.1983 7.1983 7.3371 7.3371 7.3923 7.3923 7.4688 7.4688 7.5061 7.5061 8.3620 8.3620 8.5420 8.5420 10.2290 10.2290 10.3920 10.3920 11.1997 11.1998 k = 0.0000 0.5000-0.0000 ( 5120 PWs) bands (ev): -0.9653 -0.9653 -0.9653 -0.9653 -0.2935 -0.2935 -0.2935 -0.2935 3.9509 3.9509 3.9509 3.9509 7.1523 7.1523 7.1523 7.1523 7.3700 7.3700 7.3700 7.3700 7.4784 7.4784 7.4784 7.4784 8.4522 8.4522 8.4522 8.4522 10.3097 10.3097 10.3097 10.3097 11.2074 11.2074 k = 0.0000 0.5000-0.0000 ( 5120 PWs) bands (ev): -0.9653 -0.9653 -0.9653 -0.9653 -0.2935 -0.2935 -0.2935 -0.2935 3.9509 3.9509 3.9509 3.9509 7.1523 7.1523 7.1523 7.1523 7.3700 7.3700 7.3700 7.3700 7.4784 7.4784 7.4784 7.4784 8.4522 8.4522 8.4522 8.4522 10.3097 10.3097 10.3097 10.3097 11.2074 11.2074 k = 0.0122 0.5000-0.0000 ( 5124 PWs) bands (ev): -0.9643 -0.9643 -0.9643 -0.9643 -0.2927 -0.2927 -0.2922 -0.2922 3.9505 3.9505 3.9529 3.9529 7.1501 7.1501 7.1503 7.1503 7.3590 7.3590 7.3729 7.3729 7.4719 7.4719 7.4844 7.4844 8.4300 8.4300 8.4462 8.4462 10.3207 10.3207 10.3228 10.3228 11.2056 11.2061 k = 0.0244 0.5000-0.0000 ( 5132 PWs) bands (ev): -0.9612 -0.9612 -0.9612 -0.9612 -0.2896 -0.2896 -0.2886 -0.2886 3.9518 3.9518 3.9566 3.9566 7.1432 7.1432 7.1443 7.1443 7.3422 7.3422 7.3669 7.3669 7.4668 7.4668 7.4875 7.4875 8.3811 8.3811 8.4136 8.4136 10.3544 10.3544 10.3581 10.3581 11.2018 11.2023 k = 0.0366 0.5000-0.0000 ( 5140 PWs) bands (ev): -0.9561 -0.9561 -0.9560 -0.9560 -0.2844 -0.2844 -0.2829 -0.2829 3.9547 3.9547 3.9619 3.9619 7.1302 7.1302 7.1338 7.1338 7.3214 7.3214 7.3534 7.3534 7.4630 7.4630 7.4857 7.4857 8.3092 8.3092 8.3582 8.3582 10.4075 10.4075 10.4120 10.4120 11.1946 11.1955 k = 0.0488 0.5000-0.0000 ( 5140 PWs) bands (ev): -0.9490 -0.9490 -0.9489 -0.9489 -0.2769 -0.2769 -0.2749 -0.2749 3.9591 3.9591 3.9688 3.9688 7.1095 7.1095 7.1177 7.1177 7.2985 7.2985 7.3363 7.3363 7.4585 7.4585 7.4773 7.4773 8.2191 8.2191 8.2855 8.2855 10.4752 10.4752 10.4797 10.4797 11.1857 11.1870 k = 0.0610 0.5000-0.0000 ( 5134 PWs) bands (ev): -0.9398 -0.9398 -0.9397 -0.9397 -0.2673 -0.2673 -0.2648 -0.2648 3.9649 3.9649 3.9773 3.9773 7.0793 7.0793 7.0948 7.0948 7.2751 7.2751 7.3191 7.3191 7.4512 7.4512 7.4610 7.4610 8.1159 8.1159 8.2014 8.2014 10.5526 10.5526 10.5563 10.5563 11.1743 11.1745 k = 0.0732 0.5000-0.0000 ( 5134 PWs) bands (ev): -0.9286 -0.9286 -0.9285 -0.9285 -0.2556 -0.2556 -0.2526 -0.2526 3.9720 3.9720 3.9872 3.9872 7.0386 7.0386 7.0635 7.0635 7.2526 7.2526 7.3038 7.3038 7.4357 7.4357 7.4391 7.4391 8.0049 8.0049 8.1119 8.1119 10.6353 10.6353 10.6378 10.6378 11.1614 11.1629 k = 0.0854 0.5000-0.0000 ( 5138 PWs) bands (ev): -0.9155 -0.9155 -0.9154 -0.9154 -0.2416 -0.2416 -0.2382 -0.2382 3.9803 3.9803 3.9985 3.9985 6.9877 6.9877 7.0231 7.0231 7.2309 7.2309 7.2910 7.2910 7.4004 7.4004 7.4200 7.4200 7.8916 7.8916 8.0226 8.0226 10.7196 10.7196 10.7207 10.7207 11.1471 11.1474 k = 0.0976 0.5000-0.0000 ( 5134 PWs) bands (ev): -0.9005 -0.9005 -0.9004 -0.9004 -0.2256 -0.2256 -0.2216 -0.2216 3.9896 3.9896 4.0109 4.0109 6.9272 6.9272 6.9734 6.9734 7.2080 7.2080 7.2797 7.2797 7.3555 7.3555 7.3903 7.3903 7.7825 7.7825 7.9383 7.9383 10.8023 10.8023 10.8027 10.8027 11.1325 11.1335 k = 0.1098 0.5000-0.0000 ( 5146 PWs) bands (ev): -0.8836 -0.8836 -0.8835 -0.8835 -0.2074 -0.2074 -0.2030 -0.2030 3.9997 3.9997 4.0244 4.0244 6.8582 6.8582 6.9144 6.9144 7.1788 7.1788 7.2668 7.2668 7.3056 7.3056 7.3465 7.3465 7.6862 7.6862 7.8626 7.8626 10.8804 10.8804 10.8822 10.8822 11.1180 11.1198 k = 0.1220 0.5000-0.0000 ( 5142 PWs) bands (ev): -0.8648 -0.8648 -0.8648 -0.8648 -0.1871 -0.1871 -0.1822 -0.1822 4.0104 4.0104 4.0388 4.0388 6.7813 6.7813 6.8456 6.8456 7.1340 7.1340 7.2366 7.2366 7.2613 7.2613 7.2983 7.2983 7.6102 7.6102 7.7968 7.7968 10.9525 10.9525 10.9556 10.9556 11.1063 11.1073 k = 0.1341 0.5000-0.0000 ( 5142 PWs) bands (ev): -0.8443 -0.8443 -0.8443 -0.8443 -0.1648 -0.1648 -0.1595 -0.1595 4.0214 4.0214 4.0538 4.0538 6.6971 6.6971 6.7664 6.7664 7.0691 7.0691 7.1597 7.1597 7.2305 7.2305 7.2759 7.2759 7.5552 7.5552 7.7403 7.7403 11.0117 11.0117 11.0158 11.0158 11.1037 11.1038 k = 0.1463 0.5000-0.0000 ( 5138 PWs) bands (ev): -0.8221 -0.8221 -0.8221 -0.8221 -0.1404 -0.1404 -0.1347 -0.1347 4.0326 4.0326 4.0692 4.0692 6.6055 6.6055 6.6758 6.6758 6.9923 6.9923 7.0573 7.0573 7.2095 7.2095 7.2659 7.2659 7.5152 7.5152 7.6913 7.6913 11.0403 11.0403 11.0422 11.0422 11.1317 11.1319 k = 0.1585 0.5000-0.0000 ( 5138 PWs) bands (ev): -0.7983 -0.7983 -0.7982 -0.7982 -0.1141 -0.1141 -0.1079 -0.1079 4.0435 4.0435 4.0846 4.0846 6.5067 6.5067 6.5737 6.5737 6.9128 6.9128 6.9475 6.9475 7.1930 7.1930 7.2581 7.2581 7.4837 7.4837 7.6477 7.6477 11.0412 11.0412 11.0413 11.0413 11.1846 11.1861 k = 0.1707 0.5000-0.0000 ( 5140 PWs) bands (ev): -0.7730 -0.7730 -0.7728 -0.7728 -0.0858 -0.0858 -0.0792 -0.0792 4.0539 4.0539 4.0998 4.0998 6.4006 6.4006 6.4611 6.4611 6.8353 6.8353 6.8377 6.8377 7.1783 7.1783 7.2506 7.2506 7.4568 7.4568 7.6080 7.6080 11.0349 11.0349 11.0356 11.0356 11.2415 11.2415 k = 0.1829 0.5000-0.0000 ( 5134 PWs) bands (ev): -0.7462 -0.7462 -0.7459 -0.7459 -0.0557 -0.0557 -0.0486 -0.0486 4.0634 4.0634 4.1144 4.1144 6.2875 6.2875 6.3399 6.3399 6.7319 6.7319 6.7618 6.7618 7.1644 7.1644 7.2427 7.2427 7.4325 7.4325 7.5708 7.5708 11.0293 11.0293 11.0298 11.0298 11.2958 11.2958 k = 0.1951 0.5000-0.0000 ( 5134 PWs) bands (ev): -0.7180 -0.7180 -0.7177 -0.7177 -0.0237 -0.0237 -0.0162 -0.0162 4.0718 4.0718 4.1281 4.1281 6.1682 6.1682 6.2125 6.2125 6.6318 6.6318 6.6926 6.6926 7.1506 7.1506 7.2340 7.2340 7.4099 7.4099 7.5355 7.5355 11.0260 11.0260 11.0260 11.0260 11.3476 11.3476 k = 0.2073 0.5000-0.0000 ( 5126 PWs) bands (ev): -0.6886 -0.6886 -0.6882 -0.6882 0.0100 0.0100 0.0179 0.0179 4.0786 4.0786 4.1403 4.1403 6.0439 6.0439 6.0810 6.0810 6.5384 6.5384 6.6276 6.6276 7.1366 7.1366 7.2243 7.2243 7.3883 7.3883 7.5014 7.5014 11.0250 11.0250 11.0257 11.0257 11.3964 11.3965 k = 0.2195 0.5000-0.0000 ( 5136 PWs) bands (ev): -0.6581 -0.6581 -0.6575 -0.6575 0.0455 0.0455 0.0537 0.0537 4.0835 4.0835 4.1507 4.1507 5.9159 5.9159 5.9472 5.9472 6.4519 6.4519 6.5668 6.5668 7.1223 7.1223 7.2134 7.2134 7.3678 7.3678 7.4683 7.4683 11.0272 11.0272 11.0289 11.0289 11.4421 11.4424 k = 0.2317 0.5000-0.0000 ( 5144 PWs) bands (ev): -0.6266 -0.6266 -0.6258 -0.6258 0.0825 0.0825 0.0911 0.0911 4.0862 4.0862 4.1587 4.1587 5.7858 5.7858 5.8124 5.8124 6.3723 6.3723 6.5103 6.5103 7.1077 7.1077 7.2011 7.2011 7.3482 7.3482 7.4361 7.4361 11.0331 11.0331 11.0358 11.0358 11.4842 11.4845 k = 0.2439 0.5000-0.0000 ( 5152 PWs) bands (ev): -0.5942 -0.5942 -0.5933 -0.5933 0.1210 0.1210 0.1299 0.1299 4.0863 4.0863 4.1640 4.1640 5.6546 5.6546 5.6777 5.6777 6.2995 6.2995 6.4581 6.4581 7.0927 7.0927 7.1876 7.1876 7.3295 7.3295 7.4046 7.4046 11.0426 11.0426 11.0466 11.0466 11.5227 11.5231 k = 0.2561 0.5000-0.0000 ( 5152 PWs) bands (ev): -0.5610 -0.5610 -0.5600 -0.5600 0.1609 0.1609 0.1701 0.1701 4.0837 4.0837 4.1662 4.1662 5.5236 5.5236 5.5439 5.5439 6.2337 6.2337 6.4105 6.4105 7.0774 7.0774 7.1729 7.1729 7.3116 7.3116 7.3739 7.3739 11.0561 11.0561 11.0614 11.0614 11.5572 11.5574 k = 0.2683 0.5000-0.0000 ( 5150 PWs) bands (ev): -0.5273 -0.5273 -0.5262 -0.5262 0.2021 0.2021 0.2115 0.2115 4.0782 4.0782 4.1648 4.1648 5.3935 5.3935 5.4116 5.4116 6.1749 6.1749 6.3674 6.3674 7.0619 7.0619 7.1570 7.1570 7.2946 7.2946 7.3439 7.3439 11.0734 11.0734 11.0803 11.0803 11.5876 11.5877 k = 0.2805 0.5000-0.0000 ( 5158 PWs) bands (ev): -0.4933 -0.4933 -0.4919 -0.4919 0.2443 0.2443 0.2539 0.2539 4.0698 4.0698 4.1596 4.1596 5.2651 5.2651 5.2814 5.2814 6.1233 6.1233 6.3291 6.3291 7.0463 7.0463 7.1404 7.1404 7.2781 7.2781 7.3147 7.3147 11.0947 11.0947 11.1031 11.1031 11.6140 11.6142 k = 0.2927 0.5000-0.0000 ( 5158 PWs) bands (ev): -0.4590 -0.4590 -0.4575 -0.4575 0.2874 0.2874 0.2972 0.2972 4.0583 4.0583 4.1505 4.1505 5.1390 5.1390 5.1539 5.1539 6.0788 6.0788 6.2955 6.2955 7.0307 7.0307 7.1232 7.1232 7.2621 7.2621 7.2864 7.2864 11.1199 11.1199 11.1299 11.1299 11.6367 11.6368 k = 0.3049 0.5000-0.0000 ( 5170 PWs) bands (ev): -0.4247 -0.4247 -0.4231 -0.4231 0.3313 0.3313 0.3412 0.3412 4.0440 4.0440 4.1374 4.1374 5.0159 5.0159 5.0295 5.0295 6.0416 6.0416 6.2664 6.2664 7.0153 7.0153 7.1057 7.1057 7.2465 7.2465 7.2590 7.2590 11.1488 11.1488 11.1603 11.1603 11.6562 11.6562 k = 0.3171 0.5000-0.0000 ( 5174 PWs) bands (ev): -0.3907 -0.3907 -0.3889 -0.3889 0.3757 0.3757 0.3857 0.3857 4.0271 4.0271 4.1204 4.1204 4.8962 4.8962 4.9087 4.9087 6.0116 6.0116 6.2418 6.2418 7.0004 7.0004 7.0882 7.0882 7.2310 7.2310 7.2326 7.2326 11.1813 11.1813 11.1944 11.1944 11.6729 11.6731 k = 0.3293 0.5000-0.0000 ( 5178 PWs) bands (ev): -0.3570 -0.3570 -0.3552 -0.3552 0.4204 0.4204 0.4303 0.4303 4.0080 4.0080 4.0998 4.0998 4.7804 4.7804 4.7918 4.7918 5.9883 5.9883 6.2211 6.2211 6.9860 6.9860 7.0710 7.0710 7.2074 7.2074 7.2156 7.2156 11.2170 11.2170 11.2316 11.2316 11.6873 11.6873 k = 0.3415 0.5000-0.0000 ( 5186 PWs) bands (ev): -0.3241 -0.3241 -0.3221 -0.3221 0.4649 0.4649 0.4749 0.4749 3.9870 3.9870 4.0762 4.0762 4.6689 4.6689 4.6793 4.6793 5.9715 5.9715 6.2041 6.2041 6.9724 6.9724 7.0542 7.0542 7.1833 7.1833 7.2002 7.2002 11.2558 11.2558 11.2718 11.2718 11.6999 11.7000 k = 0.3537 0.5000-0.0000 ( 5182 PWs) bands (ev): -0.2921 -0.2921 -0.2900 -0.2900 0.5092 0.5092 0.5189 0.5189 3.9647 3.9647 4.0502 4.0502 4.5624 4.5624 4.5717 4.5717 5.9607 5.9607 6.1901 6.1901 6.9598 6.9598 7.0381 7.0381 7.1606 7.1606 7.1848 7.1848 11.2971 11.2971 11.3144 11.3144 11.7112 11.7112 k = 0.3659 0.5000-0.0000 ( 5182 PWs) bands (ev): -0.2612 -0.2612 -0.2592 -0.2592 0.5526 0.5526 0.5622 0.5622 3.9418 3.9418 4.0223 4.0223 4.4612 4.4612 4.4694 4.4694 5.9553 5.9553 6.1787 6.1787 6.9485 6.9485 7.0228 7.0228 7.1392 7.1392 7.1694 7.1694 11.3406 11.3406 11.3588 11.3588 11.7215 11.7216 k = 0.3780 0.5000-0.0000 ( 5182 PWs) bands (ev): -0.2319 -0.2319 -0.2298 -0.2298 0.5950 0.5950 0.6042 0.6042 3.9187 3.9187 3.9933 3.9933 4.3659 4.3659 4.3729 4.3729 5.9546 5.9546 6.1692 6.1692 6.9385 6.9385 7.0085 7.0085 7.1193 7.1193 7.1540 7.1540 11.3856 11.3856 11.4044 11.4044 11.7311 11.7312 k = 0.3902 0.5000-0.0000 ( 5178 PWs) bands (ev): -0.2042 -0.2042 -0.2021 -0.2021 0.6357 0.6357 0.6445 0.6445 3.8962 3.8962 3.9641 3.9641 4.2769 4.2769 4.2827 4.2827 5.9580 5.9580 6.1610 6.1610 6.9301 6.9301 6.9953 6.9953 7.1010 7.1010 7.1387 7.1387 11.4313 11.4313 11.4503 11.4503 11.7404 11.7405 k = 0.4024 0.5000-0.0000 ( 5180 PWs) bands (ev): -0.1785 -0.1785 -0.1765 -0.1765 0.6744 0.6744 0.6826 0.6826 3.8748 3.8748 3.9355 3.9355 4.1948 4.1948 4.1993 4.1993 5.9649 5.9649 6.1535 6.1535 6.9235 6.9235 6.9831 6.9831 7.0845 7.0845 7.1235 7.1235 11.4767 11.4767 11.4953 11.4953 11.7496 11.7497 k = 0.4146 0.5000-0.0000 ( 5180 PWs) bands (ev): -0.1550 -0.1550 -0.1531 -0.1531 0.7104 0.7104 0.7180 0.7180 3.8553 3.8553 3.9083 3.9083 4.1201 4.1201 4.1232 4.1232 5.9745 5.9745 6.1462 6.1462 6.9185 6.9185 6.9722 6.9722 7.0698 7.0698 7.1087 7.1087 11.5206 11.5206 11.5381 11.5381 11.7594 11.7597 k = 0.4268 0.5000-0.0000 ( 5192 PWs) bands (ev): -0.1340 -0.1340 -0.1323 -0.1323 0.7433 0.7433 0.7501 0.7501 3.8383 3.8383 3.8833 3.8833 4.0532 4.0532 4.0551 4.0551 5.9863 5.9863 6.1386 6.1386 6.9154 6.9154 6.9624 6.9624 7.0572 7.0572 7.0943 7.0943 11.5615 11.5615 11.5770 11.5770 11.7703 11.7706 k = 0.4390 0.5000-0.0000 ( 5184 PWs) bands (ev): -0.1158 -0.1158 -0.1143 -0.1143 0.7725 0.7725 0.7784 0.7784 3.8243 3.8243 3.8613 3.8613 3.9945 3.9945 3.9953 3.9953 5.9996 5.9996 6.1304 6.1304 6.9139 6.9139 6.9538 6.9538 7.0468 7.0468 7.0806 7.0806 11.5976 11.5976 11.6104 11.6104 11.7828 11.7828 k = 0.4512 0.5000-0.0000 ( 5188 PWs) bands (ev): -0.1005 -0.1005 -0.0993 -0.0993 0.7974 0.7974 0.8023 0.8023 3.8140 3.8140 3.8430 3.8430 3.9443 3.9443 3.9443 3.9443 6.0140 6.0140 6.1212 6.1212 6.9140 6.9140 6.9463 6.9463 7.0387 7.0387 7.0678 7.0678 11.6273 11.6273 11.6369 11.6369 11.7972 11.7974 k = 0.4634 0.5000-0.0000 ( 5180 PWs) bands (ev): -0.0884 -0.0884 -0.0874 -0.0874 0.8175 0.8175 0.8213 0.8213 3.8079 3.8079 3.8294 3.8294 3.9025 3.9025 3.9028 3.9028 6.0290 6.0290 6.1110 6.1110 6.9153 6.9153 6.9397 6.9397 7.0332 7.0332 7.0564 7.0564 11.6496 11.6496 11.6562 11.6562 11.8129 11.8158 k = 0.4756 0.5000-0.0000 ( 5192 PWs) bands (ev): -0.0795 -0.0795 -0.0789 -0.0789 0.8324 0.8324 0.8350 0.8350 3.8065 3.8065 3.8211 3.8211 3.8702 3.8702 3.8702 3.8702 6.0442 6.0442 6.0996 6.0996 6.9177 6.9177 6.9340 6.9340 7.0305 7.0305 7.0466 7.0466 11.6647 11.6647 11.6686 11.6686 11.8280 11.8283 k = 0.4878 0.5000-0.0000 ( 5192 PWs) bands (ev): -0.0741 -0.0741 -0.0738 -0.0738 0.8418 0.8418 0.8431 0.8431 3.8098 3.8098 3.8180 3.8180 3.8470 3.8470 3.8479 3.8479 6.0591 6.0591 6.0870 6.0870 6.9209 6.9209 6.9291 6.9291 7.0305 7.0305 7.0388 7.0388 11.6735 11.6735 11.6753 11.6753 11.8395 11.8399 k = 0.5000 0.5000-0.0000 ( 5192 PWs) bands (ev): -0.0722 -0.0722 -0.0722 -0.0722 0.8454 0.8454 0.8454 0.8454 3.8157 3.8157 3.8157 3.8157 3.8380 3.8380 3.8380 3.8380 6.0735 6.0735 6.0735 6.0735 6.9247 6.9247 6.9247 6.9247 7.0333 7.0333 7.0333 7.0333 11.6769 11.6769 11.6769 11.6769 11.8454 11.8454 k = 0.5000 0.5000-0.0000 ( 5192 PWs) bands (ev): -0.0722 -0.0722 -0.0722 -0.0722 0.8454 0.8454 0.8454 0.8454 3.8157 3.8157 3.8157 3.8158 3.8380 3.8380 3.8380 3.8380 6.0735 6.0735 6.0735 6.0735 6.9247 6.9247 6.9247 6.9247 7.0333 7.0333 7.0333 7.0333 11.6769 11.6769 11.6769 11.6769 11.8454 11.8454 k = 0.4914 0.4914-0.0000 ( 5192 PWs) bands (ev): -0.0764 -0.0764 -0.0715 -0.0715 0.8381 0.8381 0.8468 0.8468 3.8101 3.8101 3.8187 3.8187 3.8396 3.8396 3.8543 3.8543 6.0585 6.0585 6.0876 6.0876 6.9209 6.9209 6.9291 6.9291 7.0304 7.0304 7.0388 7.0388 11.6709 11.6709 11.6779 11.6779 11.8383 11.8393 k = 0.4828 0.4828-0.0000 ( 5192 PWs) bands (ev): -0.0890 -0.0890 -0.0695 -0.0695 0.8166 0.8166 0.8510 0.8510 3.8090 3.8090 3.8219 3.8219 3.8446 3.8446 3.8923 3.8923 6.0398 6.0398 6.1038 6.1038 6.9178 6.9178 6.9339 6.9339 7.0299 7.0299 7.0472 7.0472 11.6539 11.6539 11.6807 11.6807 11.8188 11.8192 k = 0.4741 0.4741-0.0000 ( 5192 PWs) bands (ev): -0.1097 -0.1097 -0.0661 -0.0661 0.7820 0.7820 0.8580 0.8580 3.8140 3.8140 3.8272 3.8272 3.8534 3.8534 3.9476 3.9476 6.0153 6.0153 6.1242 6.1242 6.9155 6.9155 6.9393 6.9393 7.0316 7.0316 7.0585 7.0585 11.6268 11.6268 11.6851 11.6851 11.7879 11.7879 k = 0.4655 0.4655-0.0000 ( 5188 PWs) bands (ev): -0.1385 -0.1385 -0.0614 -0.0614 0.7354 0.7354 0.8678 0.8678 3.8230 3.8230 3.8352 3.8352 3.8663 3.8663 4.0195 4.0195 5.9839 5.9839 6.1497 6.1497 6.9141 6.9141 6.9453 6.9453 7.0353 7.0353 7.0728 7.0728 11.5908 11.5908 11.6899 11.6900 11.7474 11.7474 k = 0.4569 0.4569-0.0000 ( 5186 PWs) bands (ev): -0.1749 -0.1749 -0.0555 -0.0555 0.6785 0.6785 0.8804 0.8804 3.8337 3.8337 3.8467 3.8467 3.8841 3.8841 4.1070 4.1070 5.9456 5.9456 6.1805 6.1805 6.9136 6.9136 6.9521 6.9521 7.0410 7.0410 7.0901 7.0901 11.5476 11.5476 11.6809 11.6809 11.7134 11.7134 k = 0.4483 0.4483-0.0000 ( 5186 PWs) bands (ev): -0.2187 -0.2187 -0.0484 -0.0484 0.6131 0.6131 0.8958 0.8958 3.8452 3.8452 3.8617 3.8617 3.9074 3.9074 4.2088 4.2088 5.9004 5.9004 6.2164 6.2164 6.9140 6.9140 6.9600 6.9600 7.0487 7.0487 7.1104 7.1104 11.4986 11.4986 11.6294 11.6294 11.7163 11.7163 k = 0.4397 0.4397-0.0000 ( 5174 PWs) bands (ev): -0.2695 -0.2695 -0.0401 -0.0401 0.5408 0.5408 0.9140 0.9140 3.8577 3.8577 3.8793 3.8793 3.9364 3.9364 4.3234 4.3234 5.8488 5.8488 6.2569 6.2569 6.9149 6.9149 6.9690 6.9690 7.0586 7.0586 7.1337 7.1337 11.4449 11.4449 11.5660 11.5660 11.7271 11.7271 k = 0.4310 0.4310-0.0000 ( 5168 PWs) bands (ev): -0.3266 -0.3266 -0.0308 -0.0308 0.4632 0.4632 0.9349 0.9349 3.8716 3.8716 3.8990 3.8990 3.9707 3.9707 4.4493 4.4493 5.7916 5.7916 6.3014 6.3014 6.9161 6.9161 6.9792 6.9792 7.0708 7.0708 7.1600 7.1600 11.3875 11.3875 11.4983 11.4983 11.7400 11.7400 k = 0.4224 0.4224-0.0000 ( 5174 PWs) bands (ev): -0.3897 -0.3897 -0.0205 -0.0205 0.3815 0.3815 0.9587 0.9587 3.8873 3.8873 3.9207 3.9207 4.0101 4.0101 4.5852 4.5852 5.7294 5.7294 6.3489 6.3489 6.9175 6.9175 6.9907 6.9907 7.0854 7.0854 7.1892 7.1892 11.3272 11.3272 11.4288 11.4288 11.7534 11.7534 k = 0.4138 0.4138-0.0000 ( 5182 PWs) bands (ev): -0.4581 -0.4581 -0.0094 -0.0094 0.2971 0.2971 0.9852 0.9852 3.9047 3.9047 3.9445 3.9445 4.0541 4.0541 4.7299 4.7299 5.6630 5.6630 6.3987 6.3987 6.9188 6.9188 7.0035 7.0035 7.1028 7.1028 7.2215 7.2215 11.2647 11.2647 11.3591 11.3591 11.7589 11.7590 k = 0.4052 0.4052-0.0000 ( 5178 PWs) bands (ev): -0.5314 -0.5314 0.0024 0.0024 0.2107 0.2107 1.0145 1.0145 3.9239 3.9239 3.9705 3.9705 4.1025 4.1025 4.8821 4.8821 5.5933 5.5933 6.4499 6.4499 6.9200 6.9200 7.0174 7.0174 7.1229 7.1229 7.2569 7.2569 11.2005 11.2005 11.2909 11.2909 11.7435 11.7438 k = 0.3966 0.3966-0.0000 ( 5178 PWs) bands (ev): -0.6089 -0.6089 0.0148 0.0148 0.1231 0.1231 1.0467 1.0467 3.9449 3.9449 3.9987 3.9987 4.1551 4.1551 5.0410 5.0410 5.5212 5.5212 6.5013 6.5013 6.9211 6.9211 7.0324 7.0324 7.1458 7.1458 7.2953 7.2953 11.1352 11.1352 11.2254 11.2254 11.7214 11.7214 k = 0.3879 0.3879-0.0000 ( 5170 PWs) bands (ev): -0.6901 -0.6901 0.0264 0.0264 0.0363 0.0363 1.0815 1.0815 3.9678 3.9678 4.0290 4.0290 4.2114 4.2114 5.2055 5.2055 5.4475 5.4475 6.5521 6.5521 6.9221 6.9221 7.0483 7.0483 7.1717 7.1717 7.3367 7.3367 11.0689 11.0689 11.1639 11.1639 11.6962 11.6962 k = 0.3793 0.3793-0.0000 ( 5166 PWs) bands (ev): -0.7743 -0.7743 -0.0535 -0.0535 0.0412 0.0412 1.1192 1.1192 3.9925 3.9925 4.0616 4.0616 4.2715 4.2715 5.3644 5.3644 5.3834 5.3834 6.6012 6.6012 6.9232 6.9232 7.0651 7.0651 7.2003 7.2003 7.3812 7.3812 11.0020 11.0020 11.1072 11.1072 11.6684 11.6684 k = 0.3707 0.3707-0.0000 ( 5160 PWs) bands (ev): -0.8611 -0.8611 -0.1414 -0.1414 0.0544 0.0544 1.1596 1.1596 4.0190 4.0190 4.0964 4.0964 4.3349 4.3349 5.2971 5.2971 5.5495 5.5495 6.6479 6.6479 6.9244 6.9244 7.0826 7.0826 7.2317 7.2317 7.4286 7.4286 10.9345 10.9345 11.0564 11.0564 11.6382 11.6382 k = 0.3621 0.3621-0.0000 ( 5150 PWs) bands (ev): -0.9498 -0.9498 -0.2288 -0.2288 0.0676 0.0676 1.2028 1.2028 4.0474 4.0474 4.1333 4.1333 4.4015 4.4015 5.2232 5.2232 5.7261 5.7261 6.6915 6.6915 6.9262 6.9262 7.1008 7.1008 7.2657 7.2657 7.4790 7.4790 10.8663 10.8663 11.0119 11.0119 11.6059 11.6059 k = 0.3534 0.3534-0.0000 ( 5152 PWs) bands (ev): -1.0401 -1.0401 -0.3154 -0.3154 0.0806 0.0806 1.2487 1.2487 4.0775 4.0775 4.1724 4.1724 4.4711 4.4711 5.1505 5.1505 5.9047 5.9047 6.7316 6.7316 6.9287 6.9287 7.1197 7.1197 7.3022 7.3022 7.5323 7.5323 10.7976 10.7976 10.9740 10.9740 11.5714 11.5714 k = 0.3448 0.3448-0.0000 ( 5154 PWs) bands (ev): -1.1314 -1.1314 -0.4010 -0.4010 0.0931 0.0931 1.2974 1.2974 4.1094 4.1094 4.2137 4.2137 4.5431 4.5431 5.0801 5.0801 6.0835 6.0835 6.7684 6.7684 6.9326 6.9326 7.1392 7.1392 7.3411 7.3411 7.5883 7.5883 10.7283 10.7283 10.9427 10.9427 11.5350 11.5350 k = 0.3362 0.3362-0.0000 ( 5154 PWs) bands (ev): -1.2232 -1.2232 -0.4855 -0.4855 0.1050 0.1050 1.3489 1.3489 4.1429 4.1429 4.2570 4.2570 4.6173 4.6173 5.0127 5.0127 6.2594 6.2594 6.8027 6.8027 6.9390 6.9390 7.1595 7.1595 7.3823 7.3823 7.6470 7.6470 10.6584 10.6584 10.9174 10.9174 11.4968 11.4968 k = 0.3276 0.3276-0.0000 ( 5160 PWs) bands (ev): -1.3153 -1.3153 -0.5688 -0.5688 0.1160 0.1160 1.4030 1.4030 4.1779 4.1779 4.3023 4.3023 4.6929 4.6929 4.9494 4.9494 6.4261 6.4261 6.8369 6.8369 6.9511 6.9511 7.1810 7.1810 7.4255 7.4255 7.7083 7.7083 10.5878 10.5878 10.8974 10.8974 11.4568 11.4568 k = 0.3190 0.3190-0.0000 ( 5156 PWs) bands (ev): -1.4073 -1.4073 -0.6508 -0.6508 0.1260 0.1260 1.4599 1.4599 4.2142 4.2142 4.3496 4.3496 4.7675 4.7675 4.8930 4.8930 6.5705 6.5705 6.8721 6.8721 6.9792 6.9792 7.2050 7.2050 7.4708 7.4708 7.7719 7.7719 10.5166 10.5166 10.8819 10.8819 11.4153 11.4153 k = 0.3103 0.3103-0.0000 ( 5152 PWs) bands (ev): -1.4988 -1.4988 -0.7314 -0.7314 0.1347 0.1347 1.5195 1.5195 4.2514 4.2514 4.3987 4.3987 4.8125 4.8125 4.8723 4.8723 6.6728 6.6728 6.9006 6.9006 7.0458 7.0458 7.2364 7.2364 7.5181 7.5181 7.8378 7.8378 10.4446 10.4446 10.8700 10.8700 11.3722 11.3722 k = 0.3017 0.3017-0.0000 ( 5150 PWs) bands (ev): -1.5895 -1.5895 -0.8104 -0.8104 0.1420 0.1420 1.5818 1.5818 4.2888 4.2888 4.4493 4.4493 4.7788 4.7788 4.9371 4.9371 6.7295 6.7295 6.9173 6.9173 7.1400 7.1400 7.2949 7.2949 7.5673 7.5673 7.9057 7.9057 10.3717 10.3717 10.8608 10.8608 11.3276 11.3276 k = 0.2931 0.2931-0.0000 ( 5148 PWs) bands (ev): -1.6793 -1.6793 -0.8879 -0.8879 0.1476 0.1476 1.6468 1.6468 4.3255 4.3255 4.5011 4.5011 4.7414 4.7414 5.0133 5.0133 6.7585 6.7585 6.9279 6.9279 7.2026 7.2026 7.4165 7.4165 7.6184 7.6184 7.9755 7.9755 10.2978 10.2978 10.8539 10.8539 11.2816 11.2816 k = 0.2845 0.2845-0.0000 ( 5146 PWs) bands (ev): -1.7679 -1.7679 -0.9637 -0.9637 0.1515 0.1515 1.7145 1.7145 4.3597 4.3597 4.5530 4.5530 4.7142 4.7142 5.0891 5.0891 6.7750 6.7750 6.9363 6.9363 7.2352 7.2352 7.5798 7.5798 7.6729 7.6729 8.0469 8.0469 10.2226 10.2226 10.8491 10.8491 11.2341 11.2341 k = 0.2759 0.2759-0.0000 ( 5152 PWs) bands (ev): -1.8551 -1.8551 -1.0378 -1.0378 0.1534 0.1534 1.7848 1.7848 4.3886 4.3886 4.6022 4.6022 4.7039 4.7039 5.1622 5.1622 6.7868 6.7868 6.9442 6.9442 7.2580 7.2580 7.7154 7.7154 7.7708 7.7708 8.1199 8.1199 10.1459 10.1459 10.8468 10.8468 11.1851 11.1851 k = 0.2672 0.2672-0.0000 ( 5148 PWs) bands (ev): -1.9407 -1.9407 -1.1102 -1.1102 0.1533 0.1533 1.8578 1.8578 4.4091 4.4091 4.6427 4.6427 4.7201 4.7201 5.2311 5.2311 6.7982 6.7982 6.9524 6.9524 7.2770 7.2770 7.7757 7.7757 7.9496 7.9496 8.1941 8.1941 10.0675 10.0675 10.8475 10.8475 11.1345 11.1345 k = 0.2586 0.2586-0.0000 ( 5152 PWs) bands (ev): -2.0245 -2.0245 -1.1807 -1.1807 0.1510 0.1510 1.9334 1.9334 4.4198 4.4198 4.6759 4.6759 4.7627 4.7627 5.2941 5.2941 6.8124 6.8124 6.9616 6.9616 7.2937 7.2937 7.8330 7.8330 8.1320 8.1320 8.2698 8.2698 9.9871 9.9871 10.8522 10.8522 11.0822 11.0822 k = 0.2500 0.2500-0.0000 ( 5154 PWs) bands (ev): -2.1065 -2.1065 -1.2493 -1.2493 0.1467 0.1467 2.0116 2.0116 4.4230 4.4230 4.7133 4.7133 4.8180 4.8180 5.3497 5.3497 6.8314 6.8314 6.9727 6.9727 7.3086 7.3086 7.8908 7.8908 8.3071 8.3071 8.3510 8.3510 9.9044 9.9044 10.8620 10.8620 11.0281 11.0281 k = 0.2414 0.2414-0.0000 ( 5150 PWs) bands (ev): -2.1865 -2.1865 -1.3159 -1.3159 0.1401 0.1401 2.0924 2.0924 4.4227 4.4227 4.7586 4.7586 4.8783 4.8783 5.3963 5.3963 6.8565 6.8565 6.9870 6.9870 7.3218 7.3218 7.9496 7.9496 8.4147 8.4147 8.4946 8.4946 9.8191 9.8191 10.8781 10.8781 10.9721 10.9721 k = 0.2328 0.2328-0.0000 ( 5150 PWs) bands (ev): -2.2644 -2.2644 -1.3806 -1.3806 0.1314 0.1314 2.1757 2.1757 4.4223 4.4223 4.8104 4.8104 4.9411 4.9411 5.4331 5.4331 6.8865 6.8865 7.0073 7.0073 7.3333 7.3333 8.0092 8.0092 8.4922 8.4922 8.6609 8.6609 9.7309 9.7309 10.9000 10.9000 10.9160 10.9160 k = 0.2241 0.2241-0.0000 ( 5144 PWs) bands (ev): -2.3401 -2.3401 -1.4432 -1.4432 0.1207 0.1207 2.2615 2.2615 4.4242 4.4242 4.8673 4.8673 5.0052 5.0052 5.4599 5.4599 6.9177 6.9177 7.0387 7.0387 7.3431 7.3431 8.0694 8.0694 8.5677 8.5677 8.8190 8.8190 9.6395 9.6395 10.8528 10.8528 10.9359 10.9359 k = 0.2155 0.2155-0.0000 ( 5135 PWs) bands (ev): -2.4134 -2.4134 -1.5038 -1.5038 0.1079 0.1079 2.3498 2.3498 4.4295 4.4295 4.9281 4.9281 5.0695 5.0695 5.4774 5.4774 6.9447 6.9447 7.0867 7.0867 7.3510 7.3510 8.1303 8.1303 8.6419 8.6419 8.9654 8.9654 9.5446 9.5446 10.7906 10.7906 10.9788 10.9788 k = 0.2069 0.2069-0.0000 ( 5139 PWs) bands (ev): -2.4844 -2.4844 -1.5622 -1.5622 0.0933 0.0933 2.4405 2.4405 4.4388 4.4388 4.9921 4.9921 5.1327 5.1327 5.4875 5.4875 6.9659 6.9659 7.1523 7.1523 7.3571 7.3571 8.1916 8.1916 8.7146 8.7146 9.0980 9.0980 9.4461 9.4461 10.7264 10.7264 11.0321 11.0321 k = 0.1983 0.1983-0.0000 ( 5141 PWs) bands (ev): -2.5530 -2.5530 -1.6185 -1.6185 0.0771 0.0771 2.5336 2.5336 4.4526 4.4526 5.0586 5.0586 5.1926 5.1926 5.4935 5.4935 6.9832 6.9832 7.2316 7.2316 7.3625 7.3625 8.2531 8.2531 8.7852 8.7852 9.2139 9.2139 9.3454 9.3454 10.6606 10.6606 11.0063 11.0063 k = 0.1897 0.1897-0.0000 ( 5137 PWs) bands (ev): -2.6190 -2.6190 -1.6726 -1.6726 0.0593 0.0593 2.6291 2.6291 4.4709 4.4709 5.1269 5.1269 5.2449 5.2449 5.5011 5.5011 6.9984 6.9984 7.3132 7.3132 7.3750 7.3750 8.3148 8.3148 8.8531 8.8531 9.2298 9.2298 9.3254 9.3254 10.5938 10.5938 10.8660 10.8660 k = 0.1810 0.1810-0.0000 ( 5151 PWs) bands (ev): -2.6824 -2.6824 -1.7244 -1.7244 0.0403 0.0403 2.7267 2.7267 4.4936 4.4936 5.1957 5.1957 5.2837 5.2837 5.5187 5.5187 7.0127 7.0127 7.3453 7.3453 7.4438 7.4438 8.3763 8.3763 8.9164 8.9164 9.1237 9.1237 9.4096 9.4096 10.5265 10.5265 10.7270 10.7270 k = 0.1724 0.1724-0.0000 ( 5141 PWs) bands (ev): -2.7432 -2.7432 -1.7740 -1.7740 0.0202 0.0202 2.8266 2.8266 4.5205 4.5205 5.2573 5.2573 5.3105 5.3105 5.5534 5.5534 7.0266 7.0266 7.3455 7.3455 7.5491 7.5491 8.4375 8.4375 8.9583 8.9583 9.0282 9.0282 9.4828 9.4828 10.4594 10.4594 10.5909 10.5909 k = 0.1638 0.1638-0.0000 ( 5141 PWs) bands (ev): -2.8013 -2.8013 -1.8214 -1.8214 -0.0007 -0.0007 2.9285 2.9285 4.5514 4.5514 5.2778 5.2778 5.3604 5.3604 5.6043 5.6043 7.0403 7.0403 7.3396 7.3396 7.6634 7.6634 8.4980 8.4980 8.8750 8.8750 9.0496 9.0496 9.5444 9.5444 10.3930 10.3930 10.4584 10.4584 k = 0.1552 0.1552-0.0000 ( 5143 PWs) bands (ev): -2.8566 -2.8566 -1.8664 -1.8664 -0.0223 -0.0223 3.0324 3.0324 4.5860 4.5860 5.2661 5.2661 5.4312 5.4312 5.6656 5.6656 7.0540 7.0540 7.3303 7.3303 7.7822 7.7822 8.5570 8.5570 8.7553 8.7553 9.0995 9.0995 9.5962 9.5962 10.3209 10.3209 10.3375 10.3375 k = 0.1466 0.1466-0.0000 ( 5133 PWs) bands (ev): -2.9092 -2.9092 -1.9091 -1.9091 -0.0441 -0.0441 3.1381 3.1381 4.6239 4.6239 5.2439 5.2439 5.5060 5.5060 5.7322 5.7322 7.0677 7.0677 7.3183 7.3183 7.9036 7.9036 8.5984 8.5984 8.6469 8.6469 9.1461 9.1461 9.6404 9.6404 10.2024 10.2024 10.2698 10.2698 k = 0.1379 0.1379-0.0000 ( 5127 PWs) bands (ev): -2.9590 -2.9590 -1.9495 -1.9495 -0.0661 -0.0661 3.2456 3.2456 4.6649 4.6649 5.2172 5.2172 5.5818 5.5818 5.8013 5.8013 7.0813 7.0813 7.3040 7.3040 8.0256 8.0256 8.4928 8.4928 8.6816 8.6816 9.1868 9.1868 9.6790 9.6790 10.0824 10.0824 10.2116 10.2116 k = 0.1293 0.1293-0.0000 ( 5125 PWs) bands (ev): -3.0059 -3.0059 -1.9875 -1.9875 -0.0880 -0.0880 3.3545 3.3545 4.7083 4.7083 5.1884 5.1884 5.6575 5.6575 5.8711 5.8711 7.0948 7.0948 7.2879 7.2879 8.1466 8.1466 8.3630 8.3630 8.7380 8.7380 9.2202 9.2202 9.7138 9.7138 9.9667 9.9667 10.1580 10.1580 k = 0.1207 0.1207-0.0000 ( 5137 PWs) bands (ev): -3.0499 -3.0499 -2.0231 -2.0231 -0.1095 -0.1095 3.4647 3.4647 4.7538 4.7538 5.1591 5.1591 5.7323 5.7323 5.9402 5.9402 7.1080 7.1080 7.2703 7.2703 8.2300 8.2300 8.2664 8.2664 8.7944 8.7944 9.2454 9.2454 9.7458 9.7458 9.8564 9.8564 10.1098 10.1098 k = 0.1121 0.1121-0.0000 ( 5133 PWs) bands (ev): -3.0910 -3.0910 -2.0563 -2.0563 -0.1305 -0.1305 3.5759 3.5759 4.8005 4.8005 5.1306 5.1306 5.8052 5.8052 6.0074 6.0074 7.1209 7.1209 7.2520 7.2520 8.1006 8.1006 8.3784 8.3784 8.8501 8.8501 9.2617 9.2617 9.7386 9.7386 9.7893 9.7893 10.0677 10.0677 k = 0.1034 0.1034-0.0000 ( 5133 PWs) bands (ev): -3.1292 -3.1292 -2.0871 -2.0871 -0.1507 -0.1507 3.6878 3.6878 4.8475 4.8475 5.1040 5.1040 5.8753 5.8753 6.0714 6.0714 7.1332 7.1332 7.2336 7.2336 7.9728 7.9728 8.4845 8.4845 8.9049 8.9049 9.2685 9.2685 9.6408 9.6408 9.8180 9.8180 10.0327 10.0327 k = 0.0948 0.0948-0.0000 ( 5133 PWs) bands (ev): -3.1644 -3.1644 -2.1155 -2.1155 -0.1700 -0.1700 3.7999 3.7999 4.8928 4.8928 5.0811 5.0811 5.9414 5.9414 6.1310 6.1310 7.1445 7.1445 7.2158 7.2158 7.8497 7.8497 8.5812 8.5812 8.9587 8.9587 9.2660 9.2660 9.5427 9.5427 9.8518 9.8518 10.0066 10.0066 k = 0.0862 0.0862-0.0000 ( 5137 PWs) bands (ev): -3.1966 -3.1966 -2.1415 -2.1415 -0.1882 -0.1882 3.9116 3.9116 4.9322 4.9322 5.0661 5.0661 6.0022 6.0022 6.1846 6.1846 7.1541 7.1541 7.1999 7.1999 7.7343 7.7343 8.6666 8.6666 9.0113 9.0113 9.2550 9.2550 9.4489 9.4489 9.8824 9.8824 9.9943 9.9943 k = 0.0776 0.0776-0.0000 ( 5145 PWs) bands (ev): -3.2258 -3.2258 -2.1650 -2.1650 -0.2052 -0.2052 4.0223 4.0223 4.9557 4.9557 5.0686 5.0686 6.0562 6.0562 6.2302 6.2302 7.1591 7.1591 7.1884 7.1884 7.6300 7.6300 8.7393 8.7393 9.0617 9.0617 9.2367 9.2367 9.3602 9.3602 9.8980 9.8980 10.0073 10.0073 k = 0.0690 0.0690-0.0000 ( 5145 PWs) bands (ev): -3.2519 -3.2519 -2.1860 -2.1860 -0.2207 -0.2207 4.1310 4.1310 4.9574 4.9574 5.0940 5.0940 6.1023 6.1023 6.2659 6.2659 7.1531 7.1531 7.1870 7.1870 7.5411 7.5411 8.7987 8.7987 9.1086 9.1086 9.2130 9.2130 9.2779 9.2779 9.8960 9.8960 10.0471 10.0471 k = 0.0603 0.0603-0.0000 ( 5153 PWs) bands (ev): -3.2750 -3.2750 -2.2046 -2.2046 -0.2347 -0.2347 4.2365 4.2365 4.9472 4.9472 5.1318 5.1318 6.1393 6.1393 6.2896 6.2896 7.1384 7.1384 7.1923 7.1923 7.4722 7.4722 8.8447 8.8447 9.1480 9.1480 9.1821 9.1821 9.2096 9.2096 9.8871 9.8871 10.1013 10.1013 k = 0.0517 0.0517-0.0000 ( 5139 PWs) bands (ev): -3.2951 -3.2951 -2.2208 -2.2208 -0.2470 -0.2470 4.3373 4.3373 4.9340 4.9340 5.1723 5.1723 6.1670 6.1670 6.2996 6.2996 7.1201 7.1201 7.1990 7.1990 7.4259 7.4259 8.8776 8.8776 9.1196 9.1196 9.1638 9.1638 9.1985 9.1985 9.8770 9.8770 10.1616 10.1616 k = 0.0431 0.0431-0.0000 ( 5147 PWs) bands (ev): -3.3121 -3.3121 -2.2344 -2.2344 -0.2576 -0.2576 4.4313 4.4313 4.9211 4.9211 5.2112 5.2112 6.1857 6.1857 6.2959 6.2959 7.1019 7.1019 7.2056 7.2056 7.4005 7.4005 8.8980 8.8980 9.0589 9.0589 9.1450 9.1450 9.2260 9.2260 9.8675 9.8675 10.2230 10.2230 k = 0.0345 0.0345-0.0000 ( 5145 PWs) bands (ev): -3.3260 -3.3260 -2.2456 -2.2456 -0.2664 -0.2664 4.5158 4.5158 4.9099 4.9099 5.2462 5.2462 6.1963 6.1963 6.2808 6.2808 7.0874 7.0874 7.2115 7.2115 7.3907 7.3907 8.9071 8.9071 9.0054 9.0054 9.1308 9.1308 9.2505 9.2505 9.8591 9.8591 10.2814 10.2814 k = 0.0259 0.0259-0.0000 ( 5145 PWs) bands (ev): -3.3369 -3.3369 -2.2543 -2.2543 -0.2733 -0.2733 4.5876 4.5876 4.9008 4.9008 5.2755 5.2755 6.2000 6.2000 6.2601 6.2601 7.0782 7.0782 7.2165 7.2165 7.3902 7.3902 8.9075 8.9075 8.9616 8.9616 9.1227 9.1227 9.2694 9.2694 9.8524 9.8524 10.3326 10.3326 k = 0.0172 0.0172-0.0000 ( 5141 PWs) bands (ev): -3.3446 -3.3446 -2.2605 -2.2605 -0.2783 -0.2783 4.6429 4.6429 4.8941 4.8941 5.2977 5.2977 6.1975 6.1975 6.2416 6.2416 7.0738 7.0738 7.2203 7.2203 7.3937 7.3937 8.9035 8.9035 8.9292 8.9292 9.1193 9.1193 9.2827 9.2827 9.8474 9.8474 10.3727 10.3727 k = 0.0086 0.0086-0.0000 ( 5149 PWs) bands (ev): -3.3493 -3.3493 -2.2642 -2.2642 -0.2813 -0.2813 4.6780 4.6780 4.8901 4.8901 5.3115 5.3115 6.1912 6.1912 6.2311 6.2311 7.0723 7.0723 7.2226 7.2226 7.3973 7.3973 8.8992 8.8992 8.9092 8.9092 9.1182 9.1182 9.2906 9.2906 9.8443 9.8443 10.3983 10.3983 k = 0.0000 0.0000 0.0000 ( 5161 PWs) bands (ev): -3.3508 -3.3508 -2.2655 -2.2655 -0.2823 -0.2823 4.6901 4.6901 4.8887 4.8887 5.3162 5.3162 6.1878 6.1878 6.2281 6.2281 7.0720 7.0720 7.2233 7.2233 7.3987 7.3987 8.8974 8.8974 8.9025 8.9025 9.1180 9.1180 9.2932 9.2932 9.8432 9.8432 10.4072 10.4072 k = 0.0000 0.0000 0.0000 ( 5161 PWs) bands (ev): -3.3508 -3.3508 -2.2655 -2.2655 -0.2823 -0.2823 4.6901 4.6901 4.8887 4.8887 5.3162 5.3162 6.1878 6.1878 6.2281 6.2281 7.0720 7.0720 7.2233 7.2233 7.3987 7.3987 8.8974 8.8974 8.9025 8.9025 9.1180 9.1180 9.2932 9.2932 9.8432 9.8432 10.4072 10.4072 k = 0.0000 0.0000 0.0117 ( 5157 PWs) bands (ev): -3.3496 -3.3496 -2.2687 -2.2687 -0.2791 -0.2791 4.6902 4.6902 4.8606 4.8606 5.3461 5.3461 6.1884 6.1884 6.2290 6.2290 7.0700 7.0700 7.2222 7.2222 7.3966 7.3966 8.8995 8.8995 8.9048 8.9048 9.1209 9.1209 9.2969 9.2969 9.8363 9.8363 10.4073 10.4073 k = 0.0000 0.0000 0.0234 ( 5157 PWs) bands (ev): -3.3458 -3.3458 -2.2781 -2.2781 -0.2695 -0.2695 4.6905 4.6905 4.7920 4.7920 5.4199 5.4199 6.1901 6.1901 6.2316 6.2316 7.0640 7.0640 7.2188 7.2188 7.3901 7.3901 8.9054 8.9054 8.9117 8.9117 9.1293 9.1293 9.3079 9.3079 9.8158 9.8158 10.4078 10.4078 k = 0.0000 0.0000 0.0352 ( 5149 PWs) bands (ev): -3.3395 -3.3395 -2.2934 -2.2934 -0.2539 -0.2539 4.6909 4.6909 4.7053 4.7053 5.5154 5.5154 6.1930 6.1930 6.2359 6.2359 7.0542 7.0542 7.2133 7.2133 7.3797 7.3797 8.9148 8.9148 8.9230 8.9230 9.1432 9.1432 9.3260 9.3260 9.7826 9.7826 10.4086 10.4086 k = 0.0000 0.0000 0.0469 ( 5141 PWs) bands (ev): -3.3307 -3.3307 -2.3144 -2.3144 -0.2328 -0.2328 4.6119 4.6119 4.6916 4.6916 5.6210 5.6210 6.1969 6.1969 6.2420 6.2420 7.0410 7.0410 7.2059 7.2059 7.3656 7.3656 8.9269 8.9269 8.9382 8.9382 9.1622 9.1622 9.3507 9.3507 9.7386 9.7386 10.4098 10.4098 k = 0.0000 0.0000 0.0586 ( 5149 PWs) bands (ev): -3.3194 -3.3194 -2.3403 -2.3403 -0.2069 -0.2069 4.5169 4.5169 4.6924 4.6924 5.7315 5.7315 6.2018 6.2018 6.2500 6.2500 7.0246 7.0246 7.1969 7.1969 7.3484 7.3484 8.9402 8.9402 8.9571 8.9571 9.1859 9.1859 9.3814 9.3814 9.6860 9.6860 10.4112 10.4112 k = 0.0000 0.0000 0.0703 ( 5157 PWs) bands (ev): -3.3057 -3.3057 -2.3707 -2.3707 -0.1770 -0.1770 4.4229 4.4229 4.6933 4.6933 5.8443 5.8443 6.2077 6.2077 6.2599 6.2599 7.0057 7.0057 7.1866 7.1866 7.3285 7.3285 8.9528 8.9528 8.9791 8.9791 9.2140 9.2140 9.4176 9.4176 9.6282 9.6282 10.4129 10.4130 k = 0.0000 0.0000 0.0820 ( 5165 PWs) bands (ev): -3.2896 -3.2896 -2.4049 -2.4049 -0.1439 -0.1439 4.3314 4.3314 4.6943 4.6943 5.9573 5.9573 6.2144 6.2144 6.2721 6.2721 6.9847 6.9847 7.1753 7.1753 7.3067 7.3067 8.9613 8.9613 9.0036 9.0036 9.2458 9.2458 9.4583 9.4583 9.5694 9.5694 10.4150 10.4150 k = 0.0000 0.0000 0.0938 ( 5173 PWs) bands (ev): -3.2710 -3.2710 -2.4423 -2.4423 -0.1087 -0.1087 4.2434 4.2434 4.6954 4.6954 6.0684 6.0684 6.2218 6.2218 6.2876 6.2876 6.9623 6.9623 7.1634 7.1634 7.2834 7.2834 8.9611 8.9611 9.0299 9.0299 9.2807 9.2807 9.5029 9.5029 9.5155 9.5155 10.4173 10.4173 k = 0.0000 0.0000 0.1055 ( 5153 PWs) bands (ev): -3.2502 -3.2502 -2.4822 -2.4822 -0.0722 -0.0722 4.1598 4.1598 4.6966 4.6966 6.1722 6.1722 6.2297 6.2297 6.3103 6.3103 6.9394 6.9394 7.1512 7.1512 7.2594 7.2594 8.9467 8.9467 9.0574 9.0574 9.3179 9.3179 9.4732 9.4732 9.5504 9.5504 10.4198 10.4198 k = 0.0000 0.0000 0.1172 ( 5149 PWs) bands (ev): -3.2270 -3.2270 -2.5241 -2.5241 -0.0355 -0.0355 4.0813 4.0813 4.6977 4.6977 6.2380 6.2380 6.2526 6.2526 6.3550 6.3550 6.9170 6.9170 7.1392 7.1392 7.2352 7.2352 8.9133 8.9133 9.0853 9.0853 9.3567 9.3567 9.4480 9.4480 9.5997 9.5997 10.4226 10.4226 k = 0.0000 0.0000 0.1289 ( 5141 PWs) bands (ev): -3.2016 -3.2016 -2.5675 -2.5675 0.0006 0.0006 4.0086 4.0086 4.6989 4.6989 6.2465 6.2465 6.2943 6.2943 6.4346 6.4346 6.8968 6.8968 7.1275 7.1275 7.2115 7.2115 8.8608 8.8608 9.1129 9.1129 9.3958 9.3958 9.4412 9.4412 9.6500 9.6500 10.4256 10.4257 k = 0.0000 0.0000 0.1406 ( 5153 PWs) bands (ev): -3.1741 -3.1741 -2.6118 -2.6118 0.0351 0.0351 3.9424 3.9424 4.7000 4.7000 6.2549 6.2549 6.3184 6.3184 6.5239 6.5239 6.8819 6.8819 7.1166 7.1166 7.1888 7.1888 8.7933 8.7933 9.1395 9.1395 9.4327 9.4327 9.4510 9.4510 9.6999 9.6999 10.4289 10.4289 k = 0.0000 0.0000 0.1524 ( 5169 PWs) bands (ev): -3.1444 -3.1444 -2.6567 -2.6567 0.0672 0.0672 3.8833 3.8833 4.7011 4.7011 6.2630 6.2630 6.3378 6.3378 6.6027 6.6027 6.8785 6.8785 7.1067 7.1067 7.1677 7.1677 8.7171 8.7171 9.1643 9.1643 9.4596 9.4596 9.4789 9.4789 9.7482 9.7482 10.4322 10.4322 k = 0.0000 0.0000 0.1641 ( 5160 PWs) bands (ev): -3.1129 -3.1129 -2.7016 -2.7016 0.0959 0.0959 3.8321 3.8321 4.7020 4.7020 6.2704 6.2704 6.3555 6.3555 6.6569 6.6569 6.8964 6.8964 7.0981 7.0981 7.1486 7.1486 8.6381 8.6381 9.1866 9.1866 9.4821 9.4821 9.5132 9.5132 9.7934 9.7934 10.4357 10.4358 k = 0.0000 0.0000 0.1758 ( 5152 PWs) bands (ev): -3.0796 -3.0796 -2.7461 -2.7461 0.1206 0.1206 3.7892 3.7892 4.7028 4.7028 6.2771 6.2771 6.3716 6.3716 6.6803 6.6803 6.9386 6.9386 7.0910 7.0910 7.1320 7.1320 8.5619 8.5619 9.2059 9.2059 9.5041 9.5041 9.5450 9.5450 9.8338 9.8338 10.4393 10.4394 k = 0.0000 0.0000 0.1875 ( 5144 PWs) bands (ev): -3.0448 -3.0448 -2.7899 -2.7899 0.1406 0.1406 3.7553 3.7553 4.7035 4.7035 6.2825 6.2825 6.3858 6.3858 6.6836 6.6836 6.9919 6.9919 7.0854 7.0854 7.1184 7.1184 8.4938 8.4938 9.2216 9.2216 9.5238 9.5238 9.5720 9.5720 9.8679 9.8679 10.4430 10.4430 k = 0.0000 0.0000 0.1992 ( 5136 PWs) bands (ev): -3.0092 -3.0092 -2.8320 -2.8320 0.1552 0.1552 3.7307 3.7307 4.7039 4.7039 6.2866 6.2866 6.3971 6.3971 6.6794 6.6794 7.0404 7.0404 7.0816 7.0816 7.1081 7.1081 8.4393 8.4393 9.2331 9.2331 9.5392 9.5392 9.5925 9.5925 9.8938 9.8938 10.4464 10.4469 k = 0.0000 0.0000 0.2110 ( 5148 PWs) bands (ev): -2.9752 -2.9752 -2.8700 -2.8700 0.1642 0.1642 3.7158 3.7158 4.7042 4.7042 6.2892 6.2892 6.4045 6.4045 6.6747 6.6747 7.0736 7.0736 7.0795 7.0795 7.1017 7.1017 8.4038 8.4038 9.2401 9.2401 9.5489 9.5489 9.6054 9.6054 9.9101 9.9101 10.4491 10.4492 k = 0.0000 0.0000 0.2227 ( 5140 PWs) bands (ev): -2.9558 -2.9558 -2.8907 -2.8907 0.1672 0.1672 3.7108 3.7108 4.7043 4.7043 6.2901 6.2901 6.4071 6.4071 6.6728 6.6728 7.0788 7.0788 7.0854 7.0854 7.0995 7.0995 8.3914 8.3914 9.2425 9.2425 9.5523 9.5523 9.6098 9.6098 9.9157 9.9157 10.4502 10.4503 k = 0.0000 0.0000 0.2227 ( 5140 PWs) bands (ev): -2.9558 -2.9558 -2.8907 -2.8907 0.1672 0.1672 3.7108 3.7108 4.7043 4.7043 6.2901 6.2901 6.4071 6.4071 6.6728 6.6728 7.0788 7.0788 7.0854 7.0854 7.0995 7.0995 8.3914 8.3914 9.2425 9.2425 9.5523 9.5523 9.6098 9.6098 9.9157 9.9157 10.4503 10.4534 k = 0.0000 0.0122 0.2227 ( 5140 PWs) bands (ev): -2.9543 -2.9543 -2.8893 -2.8893 0.1678 0.1678 3.7122 3.7122 4.6919 4.6919 6.2948 6.2948 6.4116 6.4116 6.6638 6.6638 7.0431 7.0431 7.0866 7.0866 7.1310 7.1310 8.4004 8.4004 9.2392 9.2392 9.5524 9.5524 9.6081 9.6081 9.9109 9.9109 10.4429 10.4430 k = 0.0000 0.0244 0.2227 ( 5142 PWs) bands (ev): -2.9498 -2.9498 -2.8850 -2.8850 0.1694 0.1694 3.7165 3.7165 4.6554 4.6554 6.3076 6.3076 6.4255 6.4255 6.6355 6.6355 7.0010 7.0010 7.0868 7.0868 7.1662 7.1662 8.4262 8.4262 9.2296 9.2296 9.5520 9.5520 9.6026 9.6026 9.8994 9.8994 10.4242 10.4242 k = 0.0000 0.0366 0.2227 ( 5148 PWs) bands (ev): -2.9424 -2.9424 -2.8778 -2.8778 0.1721 0.1721 3.7235 3.7235 4.5972 4.5972 6.3250 6.3250 6.4502 6.4502 6.5858 6.5858 6.9649 6.9649 7.0869 7.0869 7.1964 7.1964 8.4656 8.4656 9.2145 9.2145 9.5481 9.5481 9.5931 9.5931 9.8884 9.8884 10.3961 10.3961 k = 0.0000 0.0488 0.2227 ( 5144 PWs) bands (ev): -2.9320 -2.9320 -2.8678 -2.8678 0.1757 0.1757 3.7332 3.7332 4.5204 4.5204 6.3437 6.3437 6.4853 6.4853 6.5149 6.5149 6.9382 6.9382 7.0867 7.0867 7.2219 7.2219 8.5143 8.5143 9.1952 9.1952 9.5335 9.5335 9.5838 9.5838 9.8852 9.8852 10.3609 10.3609 k = 0.0000 0.0610 0.2227 ( 5140 PWs) bands (ev): -2.9187 -2.9187 -2.8549 -2.8549 0.1803 0.1803 3.7452 3.7452 4.4286 4.4286 6.3626 6.3626 6.4242 6.4242 6.5312 6.5312 6.9202 6.9202 7.0861 7.0861 7.2439 7.2439 8.5674 8.5674 9.1730 9.1730 9.5019 9.5019 9.5804 9.5804 9.8942 9.8942 10.3210 10.3210 k = 0.0000 0.0732 0.2227 ( 5142 PWs) bands (ev): -2.9024 -2.9024 -2.8392 -2.8392 0.1858 0.1858 3.7590 3.7590 4.3252 4.3252 6.3197 6.3197 6.3826 6.3826 6.5823 6.5823 6.9086 6.9086 7.0847 7.0847 7.2632 7.2632 8.6199 8.6199 9.1493 9.1493 9.4566 9.4566 9.5826 9.5826 9.9155 9.9155 10.2780 10.2780 k = 0.0000 0.0854 0.2227 ( 5146 PWs) bands (ev): -2.8831 -2.8831 -2.8206 -2.8206 0.1920 0.1920 3.7735 3.7735 4.2140 4.2140 6.2061 6.2061 6.4030 6.4030 6.6368 6.6368 6.9012 6.9012 7.0821 7.0821 7.2806 7.2806 8.6672 8.6672 9.1255 9.1255 9.4027 9.4027 9.5902 9.5902 9.9473 9.9473 10.2335 10.2335 k = 0.0000 0.0976 0.2227 ( 5146 PWs) bands (ev): -2.8609 -2.8609 -2.7993 -2.7993 0.1989 0.1989 3.7850 3.7850 4.1005 4.1005 6.0857 6.0857 6.4251 6.4251 6.6923 6.6923 6.8963 6.8963 7.0781 7.0781 7.2967 7.2967 8.7053 8.7053 9.1028 9.1028 9.3439 9.3439 9.6042 9.6042 9.9874 9.9874 10.1885 10.1885 k = 0.0000 0.1098 0.2227 ( 5152 PWs) bands (ev): -2.8358 -2.8358 -2.7751 -2.7751 0.2062 0.2062 3.7811 3.7811 3.9988 3.9988 5.9609 5.9609 6.4492 6.4492 6.7465 6.7465 6.8929 6.8929 7.0725 7.0725 7.3116 7.3116 8.7310 8.7310 9.0819 9.0819 9.2828 9.2828 9.6261 9.6261 10.0337 10.0337 10.1443 10.1443 k = 0.0000 0.1220 0.2227 ( 5152 PWs) bands (ev): -2.8077 -2.8077 -2.7482 -2.7482 0.2138 0.2138 3.7282 3.7282 3.9438 3.9438 5.8337 5.8337 6.4753 6.4753 6.7965 6.7965 6.8917 6.8917 7.0652 7.0652 7.3253 7.3253 8.7432 8.7432 9.0628 9.0628 9.2214 9.2214 9.6570 9.6570 10.0784 10.0784 10.1079 10.1079 k = 0.0000 0.1341 0.2227 ( 5148 PWs) bands (ev): -2.7767 -2.7767 -2.7184 -2.7184 0.2216 0.2216 3.6200 3.6200 3.9429 3.9429 5.7055 5.7055 6.5036 6.5036 6.8335 6.8335 6.8995 6.8995 7.0565 7.0565 7.3378 7.3378 8.7428 8.7428 9.0441 9.0441 9.1620 9.1620 9.6969 9.6969 10.0535 10.0535 10.1467 10.1467 k = 0.0000 0.1463 0.2227 ( 5152 PWs) bands (ev): -2.7428 -2.7428 -2.6860 -2.6860 0.2293 0.2293 3.4884 3.4884 3.9652 3.9652 5.5775 5.5775 6.5341 6.5341 6.8419 6.8419 6.9294 6.9294 7.0472 7.0472 7.3488 7.3488 8.7318 8.7318 9.0233 9.0233 9.1075 9.1075 9.7448 9.7448 10.0135 10.0135 10.2059 10.2059 k = 0.0000 0.1585 0.2227 ( 5150 PWs) bands (ev): -2.7059 -2.7059 -2.6508 -2.6508 0.2366 0.2366 3.3478 3.3478 3.9967 3.9967 5.4507 5.4507 6.5667 6.5667 6.8298 6.8298 6.9711 6.9711 7.0387 7.0387 7.3579 7.3579 8.7123 8.7123 8.9956 8.9956 9.0638 9.0638 9.7992 9.7992 9.9749 9.9749 10.2687 10.2687 k = 0.0000 0.1707 0.2227 ( 5154 PWs) bands (ev): -2.6662 -2.6662 -2.6129 -2.6129 0.2433 0.2433 3.2027 3.2027 4.0336 4.0336 5.3260 5.3260 6.6014 6.6014 6.8060 6.8060 7.0110 7.0110 7.0350 7.0350 7.3648 7.3648 8.6858 8.6858 8.9575 8.9575 9.0362 9.0362 9.8578 9.8578 9.9391 9.9391 10.3340 10.3340 k = 0.0000 0.1829 0.2227 ( 5140 PWs) bands (ev): -2.6235 -2.6235 -2.5724 -2.5724 0.2491 0.2491 3.0549 3.0549 4.0744 4.0744 5.2042 5.2042 6.6380 6.6380 6.7720 6.7720 7.0214 7.0214 7.0621 7.0621 7.3690 7.3690 8.6531 8.6531 8.9139 8.9139 9.0219 9.0219 9.8964 9.8964 9.9290 9.9290 10.4012 10.4012 k = 0.0000 0.1951 0.2227 ( 5132 PWs) bands (ev): -2.5780 -2.5780 -2.5292 -2.5292 0.2537 0.2537 2.9056 2.9056 4.1184 4.1184 5.0862 5.0862 6.6756 6.6756 6.7289 6.7289 7.0198 7.0198 7.1019 7.1019 7.3701 7.3701 8.6150 8.6150 8.8702 8.8702 9.0172 9.0172 9.8688 9.8688 9.9898 9.9898 10.4698 10.4698 k = 0.0000 0.2073 0.2227 ( 5130 PWs) bands (ev): -2.5296 -2.5296 -2.4835 -2.4835 0.2566 0.2566 2.7553 2.7553 4.1652 4.1652 4.9728 4.9728 6.6716 6.6716 6.7198 6.7198 7.0194 7.0194 7.1408 7.1408 7.3675 7.3675 8.5724 8.5724 8.8281 8.8281 9.0212 9.0212 9.8395 9.8395 10.0561 10.0561 10.5394 10.5394 k = 0.0000 0.2195 0.2227 ( 5134 PWs) bands (ev): -2.4783 -2.4783 -2.4351 -2.4351 0.2576 0.2576 2.6046 2.6046 4.2143 4.2143 4.8649 4.8649 6.6109 6.6109 6.7603 6.7603 7.0204 7.0204 7.1779 7.1779 7.3610 7.3610 8.5268 8.5268 8.7876 8.7876 9.0341 9.0341 9.8124 9.8124 10.1237 10.1237 10.6096 10.6096 k = 0.0000 0.2317 0.2227 ( 5134 PWs) bands (ev): -2.4242 -2.4242 -2.3843 -2.3843 0.2563 0.2563 2.4538 2.4538 4.2649 4.2649 4.7637 4.7637 6.5414 6.5414 6.8033 6.8033 7.0227 7.0227 7.2129 7.2129 7.3505 7.3505 8.4797 8.4797 8.7483 8.7483 9.0558 9.0558 9.7874 9.7874 10.1919 10.1919 10.6801 10.6801 k = 0.0000 0.2439 0.2227 ( 5134 PWs) bands (ev): -2.3673 -2.3673 -2.3310 -2.3310 0.2522 0.2522 2.3031 2.3031 4.3157 4.3157 4.6712 4.6712 6.4650 6.4650 6.8473 6.8473 7.0259 7.0259 7.2451 7.2451 7.3366 7.3366 8.4325 8.4325 8.7099 8.7099 9.0861 9.0861 9.7647 9.7647 10.2605 10.2605 10.7504 10.7504 k = 0.0000 0.2561 0.2227 ( 5128 PWs) bands (ev): -2.3075 -2.3075 -2.2753 -2.2753 0.2449 0.2449 2.1530 2.1530 4.3621 4.3621 4.5923 4.5923 6.3827 6.3827 6.8918 6.8918 7.0297 7.0297 7.2697 7.2697 7.3240 7.3240 8.3863 8.3863 8.6722 8.6722 9.1244 9.1244 9.7439 9.7439 10.3294 10.3294 10.8199 10.8199 k = 0.0000 0.2683 0.2227 ( 5136 PWs) bands (ev): -2.2450 -2.2450 -2.2172 -2.2172 0.2342 0.2342 2.0035 2.0035 4.3867 4.3867 4.5448 4.5448 6.2955 6.2955 6.9360 6.9360 7.0341 7.0341 7.2686 7.2686 7.3310 7.3310 8.3423 8.3423 8.6350 8.6350 9.1701 9.1701 9.7247 9.7247 10.3986 10.3986 10.8871 10.8871 k = 0.0000 0.2805 0.2227 ( 5128 PWs) bands (ev): -2.1797 -2.1797 -2.1568 -2.1568 0.2195 0.2195 1.8550 1.8550 4.3620 4.3620 4.5568 4.5568 6.2041 6.2041 6.9788 6.9788 7.0390 7.0390 7.2443 7.2443 7.3559 7.3559 8.3013 8.3013 8.5982 8.5982 9.2228 9.2228 9.7067 9.7067 10.4681 10.4681 10.9485 10.9485 k = 0.0000 0.2927 0.2227 ( 5130 PWs) bands (ev): -2.1116 -2.1116 -2.0941 -2.0941 0.2005 0.2005 1.7075 1.7075 4.3108 4.3108 4.6056 4.6056 6.1094 6.1094 7.0169 7.0169 7.0456 7.0456 7.2126 7.2126 7.3843 7.3843 8.2644 8.2644 8.5618 8.5618 9.2818 9.2818 9.6893 9.6893 10.5380 10.5380 10.9953 10.9953 k = 0.0000 0.3049 0.2227 ( 5126 PWs) bands (ev): -2.0409 -2.0409 -2.0291 -2.0291 0.1770 0.1770 1.5612 1.5612 4.2583 4.2583 4.6665 4.6665 6.0122 6.0122 7.0381 7.0381 7.0606 7.0606 7.1815 7.1815 7.4133 7.4133 8.2323 8.2323 8.5256 8.5256 9.3465 9.3465 9.6720 9.6720 10.6082 10.6082 11.0237 11.0237 k = 0.0000 0.3171 0.2227 ( 5126 PWs) bands (ev): -1.9681 -1.9681 -1.9614 -1.9614 0.1487 0.1487 1.4163 1.4163 4.2115 4.2115 4.7326 4.7326 5.9132 5.9132 7.0392 7.0392 7.0716 7.0716 7.1669 7.1669 7.4421 7.4421 8.2061 8.2061 8.4897 8.4897 9.4165 9.4165 9.6539 9.6539 10.6784 10.6784 11.0385 11.0385 k = 0.0000 0.3293 0.2227 ( 5130 PWs) bands (ev): -1.8956 -1.8956 -1.8887 -1.8887 0.1156 0.1156 1.2728 1.2728 4.1724 4.1724 4.8018 4.8018 5.8131 5.8131 7.0171 7.0171 7.0694 7.0694 7.1804 7.1804 7.4707 7.4707 8.1866 8.1866 8.4543 8.4543 9.4909 9.4909 9.6344 9.6344 10.7479 10.7479 11.0348 11.0348 k = 0.0000 0.3415 0.2227 ( 5130 PWs) bands (ev): -1.8241 -1.8241 -1.8104 -1.8104 0.0774 0.0774 1.1309 1.1309 4.1419 4.1419 4.8731 4.8731 5.7127 5.7127 6.9707 6.9707 7.0717 7.0717 7.2050 7.2050 7.4992 7.4992 8.1743 8.1743 8.4198 8.4198 9.5663 9.5663 9.6157 9.6157 10.8138 10.8138 11.0120 11.0120 k = 0.0000 0.3537 0.2227 ( 5132 PWs) bands (ev): -1.7513 -1.7513 -1.7289 -1.7289 0.0342 0.0342 0.9907 0.9907 4.1204 4.1204 4.9456 4.9456 5.6130 5.6130 6.9131 6.9131 7.0768 7.0768 7.2290 7.2290 7.5274 7.5274 8.1693 8.1693 8.3871 8.3871 9.5792 9.5792 9.6595 9.6595 10.8657 10.8657 10.9948 10.9948 k = 0.0000 0.3659 0.2227 ( 5136 PWs) bands (ev): -1.6769 -1.6769 -1.6446 -1.6446 -0.0138 -0.0138 0.8523 0.8523 4.1079 4.1079 5.0180 5.0180 5.5154 5.5154 6.8491 6.8491 7.0831 7.0831 7.2487 7.2487 7.5556 7.5556 8.1704 8.1704 8.3581 8.3581 9.5496 9.5496 9.7447 9.7447 10.8787 10.8787 11.0169 11.0169 k = 0.0000 0.3780 0.2227 ( 5138 PWs) bands (ev): -1.6011 -1.6011 -1.5577 -1.5577 -0.0665 -0.0665 0.7157 0.7157 4.1044 4.1044 5.0871 5.0871 5.4236 5.4236 6.7805 6.7805 7.0901 7.0901 7.2630 7.2630 7.5838 7.5838 8.1734 8.1734 8.3373 8.3373 9.5128 9.5128 9.8347 9.8347 10.8626 10.8626 11.0697 11.0698 k = 0.0000 0.3902 0.2227 ( 5128 PWs) bands (ev): -1.5238 -1.5238 -1.4681 -1.4681 -0.1237 -0.1237 0.5811 0.5811 4.1097 4.1097 5.1402 5.1402 5.3503 5.3503 6.7084 6.7084 7.0978 7.0978 7.2715 7.2715 7.6121 7.6121 8.1707 8.1707 8.3322 8.3322 9.4694 9.4694 9.9277 9.9277 10.8433 10.8433 11.1216 11.1216 k = 0.0000 0.4024 0.2227 ( 5136 PWs) bands (ev): -1.4453 -1.4453 -1.3760 -1.3760 -0.1849 -0.1849 0.4485 0.4485 4.1236 4.1236 5.1358 5.1358 5.3375 5.3375 6.6332 6.6332 7.1061 7.1061 7.2746 7.2746 7.6407 7.6407 8.1559 8.1559 8.3486 8.3486 9.4195 9.4195 10.0231 10.0231 10.8287 10.8287 11.1505 11.1505 k = 0.0000 0.4146 0.2227 ( 5134 PWs) bands (ev): -1.3657 -1.3657 -1.2815 -1.2815 -0.2498 -0.2498 0.3180 0.3180 4.1458 4.1458 5.0696 5.0696 5.3896 5.3896 6.5555 6.5555 7.1151 7.1151 7.2730 7.2730 7.6697 7.6697 8.1307 8.1307 8.3842 8.3842 9.3632 9.3632 10.1203 10.1203 10.8211 10.8211 11.1524 11.1524 k = 0.0000 0.4268 0.2227 ( 5142 PWs) bands (ev): -1.2853 -1.2853 -1.1846 -1.1846 -0.3179 -0.3179 0.1897 0.1897 4.1758 4.1758 4.9854 4.9854 5.4631 5.4631 6.4755 6.4755 7.1247 7.1247 7.2675 7.2675 7.6993 7.6993 8.0997 8.0997 8.4331 8.4331 9.3010 9.3010 10.2188 10.2188 10.8208 10.8208 11.1362 11.1362 k = 0.0000 0.4390 0.2227 ( 5138 PWs) bands (ev): -1.2041 -1.2041 -1.0857 -1.0857 -0.3885 -0.3885 0.0637 0.0637 4.2132 4.2132 4.8981 4.8981 5.5432 5.5432 6.3938 6.3938 7.1351 7.1351 7.2590 7.2590 7.7294 7.7294 8.0659 8.0659 8.4913 8.4913 9.2338 9.2338 10.3178 10.3178 10.8272 10.8272 11.1081 11.1081 k = 0.0000 0.4512 0.2227 ( 5126 PWs) bands (ev): -1.1226 -1.1226 -0.9852 -0.9852 -0.4608 -0.4608 -0.0599 -0.0599 4.2577 4.2577 4.8117 4.8117 5.6262 5.6262 6.3106 6.3106 7.1462 7.1462 7.2483 7.2483 7.7602 7.7602 8.0310 8.0310 8.5563 8.5563 9.1624 9.1624 10.4165 10.4165 10.8391 10.8391 11.0720 11.0720 k = 0.0000 0.4634 0.2227 ( 5124 PWs) bands (ev): -1.0411 -1.0411 -0.8848 -0.8848 -0.5328 -0.5328 -0.1810 -0.1810 4.3087 4.3087 4.7276 4.7276 5.7108 5.7108 6.2262 6.2262 7.1579 7.1579 7.2362 7.2362 7.7918 7.7918 7.9956 7.9956 8.6264 8.6264 9.0877 9.0877 10.5137 10.5137 10.8530 10.8530 11.0315 11.0315 k = 0.0000 0.4756 0.2227 ( 5118 PWs) bands (ev): -0.9601 -0.9601 -0.7920 -0.7920 -0.5965 -0.5965 -0.2991 -0.2991 4.3658 4.3658 4.6467 4.6467 5.7964 5.7964 6.1409 6.1409 7.1702 7.1702 7.2232 7.2232 7.8241 7.8241 7.9603 7.9603 8.7001 8.7001 9.0108 9.0108 10.6079 10.6079 10.8597 10.8597 10.9947 10.9947 k = 0.0000 0.4878 0.2227 ( 5124 PWs) bands (ev): -0.8807 -0.8807 -0.7544 -0.7544 -0.6041 -0.6041 -0.4134 -0.4134 4.4287 4.4287 4.5695 4.5695 5.8825 5.8825 6.0550 6.0550 7.1831 7.1831 7.2098 7.2098 7.8572 7.8572 7.9253 7.9253 8.7764 8.7764 8.9327 8.9327 10.6969 10.6969 10.8362 10.8362 10.9830 10.9830 k = 0.0000 0.5000 0.2227 ( 5124 PWs) bands (ev): -0.8062 -0.8062 -0.8062 -0.8062 -0.5209 -0.5209 -0.5209 -0.5209 4.4967 4.4967 4.4967 4.4967 5.9688 5.9688 5.9688 5.9688 7.1964 7.1964 7.1964 7.1964 7.8909 7.8909 7.8909 7.8909 8.8542 8.8542 8.8542 8.8542 10.7762 10.7762 10.7762 10.7762 11.0028 11.0028 k = 0.0000 0.5000 0.2227 ( 5124 PWs) bands (ev): -0.8062 -0.8062 -0.8062 -0.8062 -0.5209 -0.5209 -0.5209 -0.5209 4.4967 4.4967 4.4967 4.4967 5.9688 5.9688 5.9688 5.9688 7.1964 7.1964 7.1964 7.1964 7.8909 7.8909 7.8909 7.8909 8.8542 8.8542 8.8542 8.8542 10.7762 10.7762 10.7762 10.7762 11.0028 11.0028 k = 0.0122 0.5000 0.2227 ( 5120 PWs) bands (ev): -0.8054 -0.8054 -0.8054 -0.8054 -0.5198 -0.5198 -0.5193 -0.5193 4.4958 4.4958 4.4982 4.4982 5.9622 5.9622 5.9741 5.9741 7.1839 7.1839 7.2045 7.2045 7.8747 7.8747 7.8958 7.8958 8.8333 8.8333 8.8621 8.8621 10.7745 10.7745 10.7860 10.7860 10.9900 10.9902 k = 0.0244 0.5000 0.2227 ( 5120 PWs) bands (ev): -0.8028 -0.8028 -0.8028 -0.8028 -0.5161 -0.5161 -0.5151 -0.5151 4.4955 4.4955 4.5004 4.5004 5.9545 5.9545 5.9781 5.9781 7.1673 7.1673 7.2082 7.2082 7.8473 7.8473 7.8891 7.8891 8.8006 8.8006 8.8570 8.8570 10.7768 10.7768 10.8033 10.8033 10.9669 10.9669 k = 0.0366 0.5000 0.2227 ( 5124 PWs) bands (ev): -0.7986 -0.7986 -0.7985 -0.7985 -0.5097 -0.5097 -0.5083 -0.5083 4.4955 4.4955 4.5030 4.5030 5.9458 5.9458 5.9807 5.9807 7.1467 7.1467 7.2076 7.2076 7.8089 7.8089 7.8703 7.8703 8.7581 8.7581 8.8400 8.8400 10.7721 10.7721 10.8211 10.8211 10.9480 10.9481 k = 0.0488 0.5000 0.2227 ( 5132 PWs) bands (ev): -0.7926 -0.7926 -0.7926 -0.7926 -0.5007 -0.5007 -0.4988 -0.4988 4.4959 4.4959 4.5062 4.5062 5.9362 5.9362 5.9819 5.9819 7.1225 7.1225 7.2025 7.2025 7.7593 7.7593 7.8391 7.8391 8.7085 8.7085 8.8129 8.8129 10.7460 10.7460 10.8180 10.8180 10.9393 10.9393 k = 0.0610 0.5000 0.2227 ( 5136 PWs) bands (ev): -0.7850 -0.7850 -0.7850 -0.7850 -0.4891 -0.4891 -0.4868 -0.4868 4.4962 4.4962 4.5095 4.5095 5.9260 5.9260 5.9818 5.9818 7.0949 7.0949 7.1931 7.1931 7.6989 7.6989 7.7950 7.7950 8.6545 8.6545 8.7778 8.7778 10.6995 10.6995 10.7792 10.7792 10.9629 10.9629 k = 0.0732 0.5000 0.2227 ( 5132 PWs) bands (ev): -0.7758 -0.7758 -0.7757 -0.7757 -0.4749 -0.4749 -0.4721 -0.4721 4.4962 4.4962 4.5129 4.5129 5.9153 5.9153 5.9804 5.9804 7.0643 7.0643 7.1792 7.1792 7.6280 7.6280 7.7383 7.7383 8.5986 8.5986 8.7365 8.7365 10.6433 10.6433 10.7238 10.7238 11.0040 11.0041 k = 0.0854 0.5000 0.2227 ( 5136 PWs) bands (ev): -0.7649 -0.7649 -0.7649 -0.7649 -0.4580 -0.4580 -0.4548 -0.4548 4.4954 4.4954 4.5160 4.5160 5.9045 5.9045 5.9778 5.9778 7.0311 7.0311 7.1608 7.1608 7.5473 7.5473 7.6699 7.6699 8.5425 8.5425 8.6909 8.6909 10.5851 10.5851 10.6645 10.6645 11.0512 11.0512 k = 0.0976 0.5000 0.2227 ( 5132 PWs) bands (ev): -0.7524 -0.7524 -0.7524 -0.7524 -0.4387 -0.4387 -0.4350 -0.4350 4.4936 4.4936 4.5183 4.5183 5.8939 5.8939 5.9740 5.9740 6.9957 6.9957 7.1374 7.1374 7.4580 7.4580 7.5914 7.5914 8.4871 8.4871 8.6421 8.6421 10.5293 10.5293 10.6065 10.6065 11.1001 11.1001 k = 0.1098 0.5000 0.2227 ( 5132 PWs) bands (ev): -0.7384 -0.7384 -0.7383 -0.7383 -0.4168 -0.4168 -0.4127 -0.4127 4.4901 4.4901 4.5195 4.5195 5.8839 5.8839 5.9692 5.9692 6.9582 6.9582 7.1079 7.1079 7.3614 7.3614 7.5058 7.5058 8.4325 8.4325 8.5909 8.5909 10.4780 10.4780 10.5524 10.5524 11.1487 11.1488 k = 0.1220 0.5000 0.2227 ( 5128 PWs) bands (ev): -0.7228 -0.7228 -0.7228 -0.7228 -0.3923 -0.3923 -0.3879 -0.3879 4.4846 4.4846 4.5191 4.5191 5.8745 5.8745 5.9635 5.9635 6.9186 6.9186 7.0702 7.0702 7.2597 7.2597 7.4175 7.4175 8.3785 8.3785 8.5378 8.5378 10.4329 10.4329 10.5040 10.5040 11.1960 11.1961 k = 0.1341 0.5000 0.2227 ( 5128 PWs) bands (ev): -0.7058 -0.7058 -0.7057 -0.7057 -0.3654 -0.3654 -0.3606 -0.3606 4.4764 4.4764 4.5165 4.5165 5.8662 5.8662 5.9568 5.9568 6.8761 6.8761 7.0210 7.0210 7.1557 7.1557 7.3324 7.3324 8.3246 8.3246 8.4831 8.4831 10.3947 10.3947 10.4622 10.4622 11.2413 11.2414 k = 0.1463 0.5000 0.2227 ( 5136 PWs) bands (ev): -0.6873 -0.6873 -0.6872 -0.6872 -0.3361 -0.3361 -0.3309 -0.3309 4.4652 4.4652 4.5112 4.5112 5.8589 5.8589 5.9492 5.9492 6.8282 6.8282 6.9561 6.9561 7.0541 7.0541 7.2569 7.2569 8.2703 8.2703 8.4268 8.4268 10.3639 10.3639 10.4276 10.4276 11.2843 11.2844 k = 0.1585 0.5000 0.2227 ( 5136 PWs) bands (ev): -0.6675 -0.6675 -0.6673 -0.6673 -0.3044 -0.3044 -0.2988 -0.2988 4.4504 4.4504 4.5026 4.5026 5.8524 5.8524 5.9400 5.9400 6.7698 6.7698 6.8741 6.8741 6.9625 6.9625 7.1953 7.1953 8.2152 8.2152 8.3692 8.3692 10.3408 10.3408 10.4007 10.4007 11.3250 11.3250 k = 0.1707 0.5000 0.2227 ( 5144 PWs) bands (ev): -0.6464 -0.6464 -0.6462 -0.6462 -0.2704 -0.2704 -0.2644 -0.2644 4.4317 4.4317 4.4903 4.4903 5.8461 5.8461 5.9286 5.9286 6.6951 6.6951 6.7788 6.7788 6.8896 6.8896 7.1464 7.1464 8.1590 8.1590 8.3104 8.3104 10.3252 10.3252 10.3814 10.3814 11.3631 11.3634 k = 0.1829 0.5000 0.2227 ( 5148 PWs) bands (ev): -0.6240 -0.6240 -0.6237 -0.6237 -0.2342 -0.2342 -0.2278 -0.2278 4.4089 4.4089 4.4738 4.4738 5.8383 5.8383 5.9130 5.9130 6.6067 6.6067 6.6770 6.6770 6.8363 6.8363 7.1067 7.1067 8.1016 8.1016 8.2506 8.2506 10.3170 10.3170 10.3696 10.3696 11.3989 11.3990 k = 0.1951 0.5000 0.2227 ( 5140 PWs) bands (ev): -0.6005 -0.6005 -0.6001 -0.6001 -0.1957 -0.1957 -0.1891 -0.1891 4.3819 4.3819 4.4528 4.4528 5.8267 5.8267 5.8900 5.8900 6.5156 6.5156 6.5758 6.5758 6.7965 6.7965 7.0731 7.0731 8.0432 8.0432 8.1900 8.1900 10.3158 10.3158 10.3650 10.3650 11.4323 11.4326 k = 0.2073 0.5000 0.2227 ( 5152 PWs) bands (ev): -0.5758 -0.5758 -0.5754 -0.5754 -0.1552 -0.1552 -0.1482 -0.1482 4.3506 4.3506 4.4271 4.4271 5.8069 5.8069 5.8551 5.8551 6.4327 6.4327 6.4826 6.4826 6.7650 6.7650 7.0437 7.0437 7.9838 7.9838 8.1289 8.1289 10.3211 10.3211 10.3674 10.3674 11.4629 11.4629 k = 0.2195 0.5000 0.2227 ( 5164 PWs) bands (ev): -0.5502 -0.5502 -0.5497 -0.5497 -0.1126 -0.1126 -0.1054 -0.1054 4.3153 4.3153 4.3968 4.3968 5.7733 5.7733 5.8029 5.8029 6.3672 6.3672 6.4050 6.4050 6.7393 6.7393 7.0173 7.0173 7.9236 7.9236 8.0674 8.0674 10.3327 10.3327 10.3761 10.3761 11.4902 11.4902 k = 0.2317 0.5000 0.2227 ( 5144 PWs) bands (ev): -0.5237 -0.5237 -0.5231 -0.5231 -0.0682 -0.0682 -0.0608 -0.0608 4.2763 4.2763 4.3619 4.3619 5.7206 5.7206 5.7305 5.7305 6.3237 6.3237 6.3496 6.3496 6.7181 6.7181 6.9933 6.9933 7.8630 7.8630 8.0060 8.0060 10.3498 10.3498 10.3908 10.3908 11.5135 11.5137 k = 0.2439 0.5000 0.2227 ( 5144 PWs) bands (ev): -0.4964 -0.4964 -0.4957 -0.4957 -0.0220 -0.0220 -0.0144 -0.0144 4.2338 4.2338 4.3228 4.3228 5.6395 5.6395 5.6469 5.6469 6.3017 6.3017 6.3191 6.3191 6.7011 6.7011 6.9716 6.9716 7.8021 7.8021 7.9448 7.9448 10.3720 10.3720 10.4108 10.4108 11.5315 11.5315 k = 0.2561 0.5000 0.2227 ( 5140 PWs) bands (ev): -0.4684 -0.4684 -0.4677 -0.4677 0.0258 0.0258 0.0337 0.0337 4.1884 4.1884 4.2799 4.2799 5.5347 5.5347 5.5552 5.5552 6.2970 6.2970 6.3109 6.3109 6.6880 6.6880 6.9519 6.9519 7.7414 7.7414 7.8841 7.8841 10.3988 10.3988 10.4356 10.4356 11.5434 11.5434 k = 0.2683 0.5000 0.2227 ( 5140 PWs) bands (ev): -0.4399 -0.4399 -0.4391 -0.4391 0.0751 0.0751 0.0831 0.0831 4.1406 4.1406 4.2337 4.2337 5.4212 5.4212 5.4505 5.4505 6.3048 6.3048 6.3202 6.3202 6.6787 6.6787 6.9342 6.9342 7.6812 7.6812 7.8242 7.8242 10.4295 10.4295 10.4646 10.4646 11.5494 11.5495 k = 0.2805 0.5000 0.2227 ( 5148 PWs) bands (ev): -0.4110 -0.4110 -0.4101 -0.4101 0.1257 0.1257 0.1338 0.1338 4.0911 4.0911 4.1849 4.1849 5.3027 5.3027 5.3379 5.3379 6.3210 6.3210 6.3419 6.3419 6.6735 6.6735 6.9184 6.9184 7.6216 7.6216 7.7652 7.7652 10.4636 10.4636 10.4970 10.4970 11.5505 11.5522 k = 0.2927 0.5000 0.2227 ( 5156 PWs) bands (ev): -0.3818 -0.3818 -0.3808 -0.3808 0.1774 0.1774 0.1855 0.1855 4.0402 4.0402 4.1341 4.1341 5.1820 5.1820 5.2212 5.2212 6.3428 6.3428 6.3724 6.3724 6.6726 6.6726 6.9046 6.9046 7.5630 7.5630 7.7075 7.7075 10.5004 10.5004 10.5322 10.5322 11.5482 11.5484 k = 0.3049 0.5000 0.2227 ( 5156 PWs) bands (ev): -0.3526 -0.3526 -0.3515 -0.3515 0.2300 0.2300 0.2381 0.2381 3.9888 3.9888 4.0820 4.0820 5.0609 5.0609 5.1027 5.1027 6.3677 6.3677 6.4091 6.4091 6.6764 6.6764 6.8928 6.8928 7.5056 7.5056 7.6511 7.6511 10.5392 10.5392 10.5694 10.5694 11.5439 11.5448 k = 0.3171 0.5000 0.2227 ( 5148 PWs) bands (ev): -0.3235 -0.3235 -0.3223 -0.3223 0.2831 0.2831 0.2912 0.2912 3.9373 3.9373 4.0293 4.0293 4.9408 4.9408 4.9844 4.9844 6.3937 6.3937 6.4499 6.4499 6.6853 6.6853 6.8831 6.8831 7.4496 7.4496 7.5962 7.5962 10.5791 10.5791 10.6077 10.6077 11.5384 11.5384 k = 0.3293 0.5000 0.2227 ( 5144 PWs) bands (ev): -0.2947 -0.2947 -0.2935 -0.2935 0.3365 0.3365 0.3445 0.3445 3.8863 3.8863 3.9765 3.9765 4.8227 4.8227 4.8676 4.8676 6.4194 6.4194 6.4931 6.4931 6.6996 6.6996 6.8756 6.8756 7.3954 7.3954 7.5430 7.5430 10.6194 10.6194 10.6461 10.6461 11.5331 11.5334 k = 0.3415 0.5000 0.2227 ( 5148 PWs) bands (ev): -0.2664 -0.2664 -0.2651 -0.2651 0.3899 0.3899 0.3977 0.3977 3.8365 3.8365 3.9245 3.9245 4.7076 4.7076 4.7532 4.7532 6.4436 6.4436 6.5375 6.5375 6.7195 6.7195 6.8705 6.8705 7.3431 7.3431 7.4917 7.4917 10.6589 10.6589 10.6835 10.6835 11.5289 11.5295 k = 0.3537 0.5000 0.2227 ( 5148 PWs) bands (ev): -0.2388 -0.2388 -0.2374 -0.2374 0.4428 0.4428 0.4504 0.4504 3.7885 3.7885 3.8738 3.8738 4.5961 4.5961 4.6422 4.6422 6.4658 6.4658 6.5816 6.5816 6.7443 6.7443 6.8681 6.8681 7.2931 7.2931 7.4422 7.4422 10.6965 10.6965 10.7187 10.7187 11.5267 11.5269 k = 0.3659 0.5000 0.2227 ( 5136 PWs) bands (ev): -0.2121 -0.2121 -0.2108 -0.2108 0.4949 0.4949 0.5022 0.5022 3.7427 3.7427 3.8250 3.8250 4.4891 4.4891 4.5353 4.5353 6.4860 6.4860 6.6240 6.6240 6.7734 6.7734 6.8687 6.8687 7.2455 7.2455 7.3948 7.3948 10.7311 10.7311 10.7505 10.7505 11.5280 11.5300 k = 0.3780 0.5000 0.2227 ( 5136 PWs) bands (ev): -0.1866 -0.1866 -0.1853 -0.1853 0.5456 0.5456 0.5526 0.5526 3.6998 3.6998 3.7787 3.7787 4.3873 4.3873 4.4333 4.4333 6.5046 6.5046 6.6628 6.6628 6.8053 6.8053 6.8730 6.8730 7.2009 7.2009 7.3496 7.3496 10.7614 10.7614 10.7777 10.7777 11.5332 11.5337 k = 0.3902 0.5000 0.2227 ( 5132 PWs) bands (ev): -0.1626 -0.1626 -0.1613 -0.1613 0.5944 0.5944 0.6010 0.6010 3.6602 3.6602 3.7353 3.7353 4.2913 4.2913 4.3368 4.3368 6.5221 6.5221 6.6963 6.6963 6.8387 6.8387 6.8818 6.8818 7.1596 7.1596 7.3066 7.3066 10.7864 10.7864 10.7994 10.7994 11.5431 11.5433 k = 0.4024 0.5000 0.2227 ( 5132 PWs) bands (ev): -0.1402 -0.1402 -0.1389 -0.1389 0.6408 0.6408 0.6469 0.6469 3.6246 3.6246 3.6954 3.6954 4.2021 4.2021 4.2466 4.2466 6.5393 6.5393 6.7225 6.7225 6.8723 6.8723 6.8956 6.8956 7.1224 7.1224 7.2659 7.2659 10.8056 10.8056 10.8154 10.8154 11.5551 11.5572 k = 0.4146 0.5000 0.2227 ( 5144 PWs) bands (ev): -0.1197 -0.1197 -0.1185 -0.1185 0.6840 0.6840 0.6896 0.6896 3.5933 3.5933 3.6592 3.6592 4.1203 4.1203 4.1633 4.1633 6.5564 6.5564 6.7405 6.7405 6.9047 6.9047 6.9138 6.9138 7.0901 7.0901 7.2277 7.2277 10.8189 10.8189 10.8258 10.8258 11.5722 11.5746 k = 0.4268 0.5000 0.2227 ( 5144 PWs) bands (ev): -0.1014 -0.1014 -0.1003 -0.1003 0.7235 0.7235 0.7284 0.7284 3.5668 3.5668 3.6271 3.6271 4.0471 4.0471 4.0878 4.0878 6.5738 6.5738 6.7504 6.7504 6.9345 6.9345 6.9348 6.9348 7.0639 7.0639 7.1921 7.1921 10.8268 10.8268 10.8312 10.8312 11.5904 11.5959 k = 0.4390 0.5000 0.2227 ( 5148 PWs) bands (ev): -0.0854 -0.0854 -0.0845 -0.0845 0.7585 0.7585 0.7627 0.7627 3.5454 3.5454 3.5991 3.5991 3.9834 3.9834 4.0207 4.0207 6.5919 6.5919 6.7530 6.7530 6.9546 6.9546 6.9616 6.9616 7.0454 7.0454 7.1593 7.1593 10.8304 10.8304 10.8329 10.8329 11.6120 11.6148 k = 0.4512 0.5000 0.2227 ( 5144 PWs) bands (ev): -0.0720 -0.0720 -0.0712 -0.0712 0.7884 0.7884 0.7918 0.7918 3.5293 3.5293 3.5752 3.5752 3.9303 3.9303 3.9630 3.9630 6.6106 6.6106 6.7492 6.7492 6.9713 6.9713 6.9840 6.9840 7.0361 7.0361 7.1296 7.1296 10.8309 10.8309 10.8322 10.8322 11.6328 11.6375 k = 0.4634 0.5000 0.2227 ( 5152 PWs) bands (ev): -0.0613 -0.0613 -0.0607 -0.0607 0.8125 0.8125 0.8151 0.8151 3.5188 3.5188 3.5553 3.5553 3.8888 3.8888 3.9155 3.9155 6.6300 6.6300 6.7398 6.7398 6.9830 6.9830 7.0011 7.0011 7.0362 7.0362 7.1036 7.1036 10.8296 10.8296 10.8301 10.8301 11.6517 11.6520 k = 0.4756 0.5000 0.2227 ( 5164 PWs) bands (ev): -0.0536 -0.0536 -0.0532 -0.0532 0.8303 0.8303 0.8320 0.8320 3.5136 3.5136 3.5391 3.5391 3.8601 3.8601 3.8791 3.8791 6.6499 6.6499 6.7259 6.7259 6.9919 6.9919 7.0117 7.0117 7.0420 7.0420 7.0821 7.0821 10.8278 10.8278 10.8279 10.8279 11.6664 11.6693 k = 0.4878 0.5000 0.2227 ( 5176 PWs) bands (ev): -0.0489 -0.0489 -0.0487 -0.0487 0.8413 0.8413 0.8422 0.8422 3.5134 3.5134 3.5266 3.5266 3.8447 3.8447 3.8546 3.8546 6.6700 6.6700 6.7089 6.7089 7.0007 7.0007 7.0142 7.0142 7.0493 7.0493 7.0665 7.0665 10.8263 10.8263 10.8263 10.8263 11.6762 11.6767 k = 0.5000 0.5000 0.2227 ( 5168 PWs) bands (ev): -0.0472 -0.0472 -0.0472 -0.0472 0.8453 0.8453 0.8453 0.8453 3.5179 3.5179 3.5179 3.5179 3.8430 3.8430 3.8430 3.8430 6.6899 6.6899 6.6899 6.6899 7.0093 7.0093 7.0093 7.0093 7.0566 7.0566 7.0566 7.0566 10.8257 10.8257 10.8257 10.8257 11.6802 11.6802 k = 0.5000 0.5000 0.2227 ( 5168 PWs) bands (ev): -0.0472 -0.0472 -0.0472 -0.0472 0.8453 0.8453 0.8453 0.8453 3.5179 3.5179 3.5179 3.5179 3.8430 3.8430 3.8430 3.8430 6.6899 6.6899 6.6899 6.6899 7.0093 7.0093 7.0093 7.0093 7.0566 7.0566 7.0566 7.0566 10.8257 10.8257 10.8257 10.8257 11.6802 11.6802 k = 0.4914 0.4914 0.2227 ( 5174 PWs) bands (ev): -0.0507 -0.0507 -0.0468 -0.0468 0.8368 0.8368 0.8467 0.8467 3.5092 3.5092 3.5310 3.5310 3.8422 3.8422 3.8569 3.8569 6.6698 6.6698 6.7091 6.7091 7.0002 7.0002 7.0147 7.0147 7.0501 7.0501 7.0656 7.0656 10.8260 10.8260 10.8266 10.8266 11.6753 11.6769 k = 0.4828 0.4828 0.2227 ( 5168 PWs) bands (ev): -0.0611 -0.0611 -0.0457 -0.0457 0.8118 0.8118 0.8509 0.8509 3.4922 3.4922 3.5635 3.5635 3.8457 3.8457 3.8902 3.8902 6.6483 6.6483 6.7276 6.7276 6.9882 6.9882 7.0147 7.0147 7.0479 7.0479 7.0767 7.0767 10.8268 10.8268 10.8290 10.8290 11.6613 11.6614 k = 0.4741 0.4741 0.2227 ( 5156 PWs) bands (ev): -0.0783 -0.0783 -0.0440 -0.0440 0.7715 0.7715 0.8579 0.8579 3.4702 3.4702 3.6158 3.6158 3.8518 3.8518 3.9390 3.9390 6.6248 6.6248 6.7453 6.7453 6.9729 6.9729 7.0102 7.0102 7.0501 7.0501 7.0901 7.0901 10.8280 10.8280 10.8325 10.8325 11.6396 11.6398 k = 0.4655 0.4655 0.2227 ( 5148 PWs) bands (ev): -0.1022 -0.1022 -0.0419 -0.0419 0.7180 0.7180 0.8677 0.8677 3.4477 3.4477 3.6863 3.6863 3.8604 3.8604 3.9991 3.9991 6.5987 6.5987 6.7615 6.7615 6.9535 6.9535 7.0057 7.0057 7.0548 7.0548 7.1059 7.1059 10.8292 10.8292 10.8361 10.8361 11.6117 11.6117 k = 0.4569 0.4569 0.2227 ( 5146 PWs) bands (ev): -0.1324 -0.1324 -0.0397 -0.0397 0.6536 0.6536 0.8803 0.8803 3.4272 3.4272 3.7724 3.7724 3.8718 3.8718 4.0673 4.0673 6.5695 6.5695 6.7741 6.7741 6.9316 6.9316 7.0040 7.0040 7.0606 7.0606 7.1240 7.1240 10.8300 10.8300 10.8388 10.8388 11.5791 11.5791 k = 0.4483 0.4483 0.2227 ( 5140 PWs) bands (ev): -0.1688 -0.1688 -0.0379 -0.0379 0.5809 0.5809 0.8956 0.8956 3.4105 3.4105 3.8673 3.8673 3.8907 3.8907 4.1419 4.1419 6.5369 6.5369 6.7786 6.7786 6.9115 6.9115 7.0064 7.0064 7.0675 7.0675 7.1447 7.1447 10.8300 10.8300 10.8394 10.8394 11.5430 11.5431 k = 0.4397 0.4397 0.2227 ( 5132 PWs) bands (ev): -0.2108 -0.2108 -0.0376 -0.0376 0.5026 0.5026 0.9138 0.9138 3.3982 3.3982 3.8983 3.8983 3.9874 3.9874 4.2218 4.2218 6.5008 6.5008 6.7678 6.7678 6.9005 6.9005 7.0135 7.0135 7.0754 7.0754 7.1681 7.1681 10.8282 10.8282 10.8370 10.8370 11.5047 11.5047 k = 0.4310 0.4310 0.2227 ( 5132 PWs) bands (ev): -0.2581 -0.2581 -0.0405 -0.0405 0.4223 0.4223 0.9347 0.9347 3.3909 3.3909 3.9171 3.9171 4.1080 4.1080 4.3065 4.3065 6.4612 6.4612 6.7388 6.7388 6.9016 6.9016 7.0255 7.0255 7.0845 7.0845 7.1943 7.1943 10.8222 10.8222 10.8330 10.8330 11.4648 11.4648 k = 0.4224 0.4224 0.2227 ( 5144 PWs) bands (ev): -0.3103 -0.3103 -0.0494 -0.0494 0.3444 0.3444 0.9584 0.9584 3.3888 3.3888 3.9377 3.9377 4.2359 4.2359 4.3960 4.3960 6.4185 6.4185 6.6963 6.6963 6.9104 6.9104 7.0423 7.0423 7.0951 7.0951 7.2235 7.2235 10.8091 10.8091 10.8294 10.8294 11.4240 11.4240 k = 0.4138 0.4138 0.2227 ( 5144 PWs) bands (ev): -0.3670 -0.3670 -0.0695 -0.0695 0.2749 0.2749 0.9849 0.9849 3.3920 3.3920 3.9606 3.9606 4.3672 4.3672 4.4916 4.4916 6.3733 6.3733 6.6454 6.6454 6.9225 6.9225 7.0628 7.0628 7.1080 7.1080 7.2559 7.2559 10.7893 10.7893 10.8261 10.8261 11.3827 11.3827 k = 0.4052 0.4052 0.2227 ( 5142 PWs) bands (ev): -0.4277 -0.4277 -0.1072 -0.1072 0.2215 0.2215 1.0142 1.0142 3.4004 3.4004 3.9858 3.9858 4.4961 4.4961 4.5974 4.5974 6.3261 6.3261 6.5888 6.5888 6.9358 6.9358 7.0846 7.0846 7.1246 7.1246 7.2917 7.2917 10.7641 10.7641 10.8229 10.8229 11.3411 11.3411 k = 0.3966 0.3966 0.2227 ( 5150 PWs) bands (ev): -0.4918 -0.4918 -0.1660 -0.1660 0.1882 0.1882 1.0463 1.0463 3.4138 3.4138 4.0133 4.0133 4.6144 4.6144 4.7197 4.7197 6.2778 6.2778 6.5284 6.5284 6.9497 6.9497 7.1050 7.1050 7.1471 7.1471 7.3310 7.3310 10.7350 10.7350 10.8202 10.8202 11.2997 11.2997 k = 0.3879 0.3879 0.2227 ( 5156 PWs) bands (ev): -0.5591 -0.5591 -0.2426 -0.2426 0.1724 0.1724 1.0811 1.0811 3.4322 3.4322 4.0431 4.0431 4.7213 4.7213 4.8573 4.8573 6.2293 6.2293 6.4652 6.4652 6.9642 6.9642 7.1226 7.1226 7.1755 7.1755 7.3738 7.3738 10.7033 10.7033 10.8186 10.8186 11.2584 11.2584 k = 0.3793 0.3793 0.2227 ( 5160 PWs) bands (ev): -0.6290 -0.6290 -0.3308 -0.3308 0.1683 0.1683 1.1187 1.1187 3.4554 3.4554 4.0752 4.0752 4.8224 4.8224 5.0028 5.0028 6.1818 6.1818 6.4006 6.4006 6.9793 6.9793 7.1387 7.1387 7.2079 7.2079 7.4204 7.4204 10.6706 10.6706 10.8189 10.8189 11.2176 11.2176 k = 0.3707 0.3707 0.2227 ( 5156 PWs) bands (ev): -0.7012 -0.7012 -0.4255 -0.4255 0.1712 0.1712 1.1591 1.1591 3.4830 3.4830 4.1095 4.1095 4.9212 4.9212 5.1499 5.1499 6.1368 6.1368 6.3358 6.3358 6.9950 6.9950 7.1545 7.1545 7.2422 7.2422 7.4705 7.4705 10.6383 10.6383 10.8217 10.8217 11.1773 11.1773 k = 0.3621 0.3621 0.2227 ( 5164 PWs) bands (ev): -0.7752 -0.7752 -0.5236 -0.5236 0.1783 0.1783 1.2023 1.2023 3.5148 3.5148 4.1461 4.1461 5.0189 5.0189 5.2932 5.2932 6.0961 6.0961 6.2734 6.2734 7.0113 7.0113 7.1704 7.1704 7.2774 7.2774 7.5243 7.5243 10.6074 10.6074 10.8278 10.8278 11.1376 11.1376 k = 0.3534 0.3534 0.2227 ( 5156 PWs) bands (ev): -0.8507 -0.8507 -0.6234 -0.6234 0.1880 0.1880 1.2481 1.2481 3.5506 3.5506 4.1848 4.1848 5.1160 5.1160 5.4255 5.4255 6.0614 6.0614 6.2188 6.2188 7.0284 7.0284 7.1867 7.1867 7.3125 7.3125 7.5817 7.5817 10.5791 10.5791 10.8379 10.8379 11.0985 11.0985 k = 0.3448 0.3448 0.2227 ( 5152 PWs) bands (ev): -0.9273 -0.9273 -0.7236 -0.7236 0.1993 0.1993 1.2968 1.2968 3.5901 3.5901 4.2257 4.2257 5.2121 5.2121 5.5352 5.5352 6.0301 6.0301 6.1867 6.1867 7.0462 7.0462 7.2036 7.2036 7.3470 7.3470 7.6425 7.6425 10.5541 10.5541 10.8525 10.8525 11.0601 11.0601 k = 0.3362 0.3362 0.2227 ( 5160 PWs) bands (ev): -1.0047 -1.0047 -0.8236 -0.8236 0.2114 0.2114 1.3482 1.3482 3.6328 3.6328 4.2687 4.2687 5.3069 5.3069 5.6080 5.6080 5.9913 5.9913 6.2030 6.2030 7.0646 7.0646 7.2210 7.2210 7.3805 7.3805 7.7066 7.7066 10.5333 10.5333 10.8720 10.8720 11.0224 11.0224 k = 0.3276 0.3276 0.2227 ( 5172 PWs) bands (ev): -1.0826 -1.0826 -0.9228 -0.9228 0.2240 0.2240 1.4023 1.4023 3.6786 3.6786 4.3138 4.3138 5.3990 5.3990 5.6383 5.6383 5.9427 5.9427 6.2769 6.2769 7.0838 7.0838 7.2389 7.2389 7.4126 7.4126 7.7737 7.7737 10.5173 10.5173 10.8962 10.8962 10.9858 10.9858 k = 0.3190 0.3190 0.2227 ( 5162 PWs) bands (ev): -1.1607 -1.1607 -1.0209 -1.0209 0.2367 0.2367 1.4591 1.4591 3.7269 3.7269 4.3609 4.3609 5.4857 5.4857 5.6367 5.6367 5.8939 5.8939 6.3914 6.3914 7.1038 7.1038 7.2573 7.2573 7.4431 7.4431 7.8436 7.8436 10.5066 10.5066 10.9212 10.9212 10.9544 10.9544 k = 0.3103 0.3103 0.2227 ( 5166 PWs) bands (ev): -1.2388 -1.2388 -1.1176 -1.1176 0.2491 0.2491 1.5187 1.5187 3.7773 3.7773 4.4100 4.4100 5.5588 5.5588 5.6175 5.6175 5.8573 5.8573 6.5279 6.5279 7.1245 7.1245 7.2761 7.2761 7.4721 7.4721 7.9160 7.9160 10.5017 10.5017 10.9061 10.9061 10.9690 10.9690 k = 0.3017 0.3017 0.2227 ( 5146 PWs) bands (ev): -1.3166 -1.3166 -1.2126 -1.2126 0.2612 0.2612 1.5810 1.5810 3.8294 3.8294 4.4611 4.4611 5.5775 5.5775 5.6139 5.6139 5.8522 5.8522 6.6747 6.6747 7.1462 7.1462 7.2953 7.2953 7.4995 7.4995 7.9905 7.9905 10.5032 10.5032 10.8714 10.8714 11.0086 11.0086 k = 0.2931 0.2931 0.2227 ( 5146 PWs) bands (ev): -1.3938 -1.3938 -1.3059 -1.3059 0.2725 0.2725 1.6459 1.6459 3.8826 3.8826 4.5140 4.5140 5.5407 5.5407 5.6187 5.6187 5.8928 5.8928 6.8254 6.8254 7.1691 7.1691 7.3148 7.3148 7.5256 7.5256 8.0667 8.0667 10.5114 10.5114 10.8355 10.8355 11.0545 11.0545 k = 0.2845 0.2845 0.2227 ( 5138 PWs) bands (ev): -1.4704 -1.4704 -1.3971 -1.3971 0.2831 0.2831 1.7136 1.7136 3.9362 3.9362 4.5687 4.5687 5.4961 5.4961 5.6036 5.6036 5.9637 5.9637 6.9752 6.9752 7.1945 7.1945 7.3346 7.3346 7.5507 7.5507 8.1441 8.1441 10.5265 10.5265 10.7992 10.7992 11.1050 11.1050 k = 0.2759 0.2759 0.2227 ( 5140 PWs) bands (ev): -1.5462 -1.5462 -1.4863 -1.4863 0.2926 0.2926 1.7839 1.7839 3.9893 3.9893 4.6251 4.6251 5.4485 5.4485 5.5843 5.5843 6.0466 6.0466 7.1146 7.1146 7.2297 7.2297 7.3548 7.3548 7.5753 7.5753 8.2222 8.2222 10.5484 10.5484 10.7627 10.7627 11.1591 11.1591 k = 0.2672 0.2672 0.2227 ( 5138 PWs) bands (ev): -1.6208 -1.6208 -1.5734 -1.5734 0.3011 0.3011 1.8568 1.8568 4.0411 4.0411 4.6832 4.6832 5.4011 5.4011 5.5673 5.5673 6.1334 6.1334 7.2026 7.2026 7.3128 7.3128 7.3762 7.3762 7.6000 7.6000 8.3005 8.3005 10.5762 10.5762 10.7267 10.7267 11.2156 11.2156 k = 0.2586 0.2586 0.2227 ( 5134 PWs) bands (ev): -1.6943 -1.6943 -1.6581 -1.6581 0.3083 0.3083 1.9324 1.9324 4.0902 4.0902 4.7429 4.7429 5.3566 5.3566 5.5548 5.5548 6.2208 6.2208 7.2389 7.2389 7.3899 7.3899 7.4518 7.4518 7.6258 7.6258 8.3783 8.3783 10.6061 10.6061 10.6940 10.6940 11.2353 11.2353 k = 0.2500 0.2500 0.2227 ( 5144 PWs) bands (ev): -1.7664 -1.7664 -1.7405 -1.7405 0.3141 0.3141 2.0106 2.0106 4.1353 4.1353 4.8040 4.8040 5.3175 5.3175 5.5475 5.5475 6.3072 6.3072 7.2650 7.2650 7.4112 7.4112 7.5862 7.5862 7.6560 7.6560 8.4550 8.4550 10.6156 10.6156 10.6858 10.6858 11.2178 11.2178 k = 0.2414 0.2414 0.2227 ( 5138 PWs) bands (ev): -1.8371 -1.8371 -1.8205 -1.8205 0.3186 0.3186 2.0914 2.0914 4.1748 4.1748 4.8664 4.8664 5.2859 5.2859 5.5457 5.5457 6.3911 6.3911 7.2885 7.2885 7.4304 7.4304 7.6718 7.6718 7.7368 7.7368 8.5302 8.5302 10.5855 10.5855 10.7186 10.7186 11.2005 11.2005 k = 0.2328 0.2328 0.2227 ( 5138 PWs) bands (ev): -1.9065 -1.9065 -1.8977 -1.8977 0.3217 0.3217 2.1747 2.1747 4.2070 4.2070 4.9301 4.9301 5.2639 5.2639 5.5497 5.5497 6.4717 6.4717 7.3108 7.3108 7.4488 7.4488 7.7079 7.7079 7.8665 7.8665 8.6033 8.6033 10.5421 10.5421 10.7627 10.7627 11.1834 11.1834 k = 0.2241 0.2241 0.2227 ( 5134 PWs) bands (ev): -1.9758 -1.9758 -1.9708 -1.9708 0.3233 0.3233 2.2605 2.2605 4.2302 4.2302 4.9948 4.9948 5.2531 5.2531 5.5597 5.5597 6.5480 6.5480 7.3321 7.3321 7.4664 7.4664 7.7448 7.7448 7.9947 7.9947 8.6743 8.6743 10.4923 10.4923 10.8056 10.8056 11.1663 11.1663 k = 0.2155 0.2155 0.2227 ( 5136 PWs) bands (ev): -2.0469 -2.0469 -2.0377 -2.0377 0.3235 0.3235 2.3488 2.3488 4.2434 4.2434 5.0604 5.0604 5.2548 5.2548 5.5757 5.5757 6.6191 6.6191 7.3521 7.3521 7.4831 7.4831 7.7862 7.7862 8.1180 8.1180 8.7430 8.7430 10.4361 10.4361 10.8404 10.8404 11.1488 11.1488 k = 0.2069 0.2069 0.2227 ( 5140 PWs) bands (ev): -2.1165 -2.1165 -2.1014 -2.1014 0.3223 0.3223 2.4396 2.4396 4.2463 4.2463 5.1267 5.1267 5.2694 5.2694 5.5978 5.5978 6.6842 6.6842 7.3708 7.3708 7.4986 7.4986 7.8332 7.8332 8.2356 8.2356 8.8095 8.8095 10.3725 10.3725 10.8603 10.8603 11.1200 11.1200 k = 0.1983 0.1983 0.2227 ( 5140 PWs) bands (ev): -2.1838 -2.1838 -2.1630 -2.1630 0.3198 0.3198 2.5328 2.5328 4.2395 4.2395 5.1935 5.1935 5.2962 5.2962 5.6260 5.6260 6.7427 6.7427 7.3877 7.3877 7.5127 7.5127 7.8864 7.8864 8.3467 8.3467 8.8744 8.8744 10.2998 10.2998 10.8599 10.8599 11.0100 11.0100 k = 0.1897 0.1897 0.2227 ( 5136 PWs) bands (ev): -2.2484 -2.2484 -2.2225 -2.2225 0.3160 0.3160 2.6283 2.6283 4.2241 4.2241 5.2607 5.2607 5.3340 5.3340 5.6604 5.6604 6.7944 6.7944 7.4024 7.4024 7.5254 7.5254 7.9460 7.9460 8.4508 8.4508 8.9381 8.9381 10.2170 10.2170 10.8364 10.8364 10.8959 10.8959 k = 0.1810 0.1810 0.2227 ( 5136 PWs) bands (ev): -2.3104 -2.3104 -2.2797 -2.2797 0.3110 0.3110 2.7260 2.7260 4.2018 4.2018 5.3281 5.3281 5.3811 5.3811 5.7007 5.7007 6.8391 6.8391 7.4141 7.4141 7.5363 7.5363 8.0121 8.0121 8.5470 8.5470 9.0015 9.0015 10.1242 10.1242 10.7813 10.7813 10.8045 10.8045 k = 0.1724 0.1724 0.2227 ( 5144 PWs) bands (ev): -2.3696 -2.3696 -2.3347 -2.3347 0.3049 0.3049 2.8260 2.8260 4.1743 4.1743 5.3955 5.3955 5.4357 5.4357 5.7468 5.7468 6.8773 6.8773 7.4221 7.4221 7.5452 7.5452 8.0841 8.0841 8.6345 8.6345 9.0654 9.0654 10.0229 10.0229 10.6952 10.6952 10.7399 10.7399 k = 0.1638 0.1638 0.2227 ( 5144 PWs) bands (ev): -2.4261 -2.4261 -2.3873 -2.3873 0.2979 0.2979 2.9281 2.9281 4.1432 4.1432 5.4631 5.4631 5.4960 5.4960 5.7983 5.7983 6.9094 6.9094 7.4254 7.4254 7.5518 7.5518 8.1613 8.1613 8.7124 8.7124 9.1302 9.1302 9.9163 9.9163 10.6148 10.6148 10.6682 10.6682 k = 0.1552 0.1552 0.2227 ( 5144 PWs) bands (ev): -2.4799 -2.4799 -2.4376 -2.4376 0.2901 0.2901 3.0321 3.0321 4.1097 4.1097 5.5309 5.5309 5.5604 5.5604 5.8550 5.8550 6.9362 6.9362 7.4230 7.4230 7.5558 7.5558 8.2428 8.2428 8.7805 8.7805 9.1959 9.1959 9.8086 9.8086 10.5420 10.5420 10.5898 10.5898 k = 0.1466 0.1466 0.2227 ( 5152 PWs) bands (ev): -2.5308 -2.5308 -2.4854 -2.4854 0.2816 0.2816 3.1381 3.1381 4.0749 4.0749 5.5990 5.5990 5.6276 5.6276 5.9164 5.9164 6.9582 6.9582 7.4136 7.4136 7.5570 7.5570 8.3273 8.3273 8.8387 8.8387 9.2616 9.2616 9.7039 9.7039 10.4736 10.4736 10.5091 10.5091 k = 0.1379 0.1379 0.2227 ( 5156 PWs) bands (ev): -2.5790 -2.5790 -2.5308 -2.5308 0.2727 0.2727 3.2458 3.2458 4.0397 4.0397 5.6671 5.6671 5.6970 5.6970 5.9819 5.9819 6.9764 6.9764 7.3959 7.3959 7.5551 7.5551 8.4133 8.4133 8.8875 8.8875 9.3252 9.3252 9.6068 9.6068 10.4038 10.4038 10.4340 10.4340 k = 0.1293 0.1293 0.2227 ( 5152 PWs) bands (ev): -2.6243 -2.6243 -2.5736 -2.5736 0.2633 0.2633 3.3550 3.3550 4.0047 4.0047 5.7346 5.7346 5.7680 5.7680 6.0511 6.0511 6.9912 6.9912 7.3687 7.3687 7.5500 7.5500 8.4990 8.4990 8.9278 8.9278 9.3804 9.3804 9.5247 9.5247 10.3292 10.3292 10.3701 10.3701 k = 0.1207 0.1207 0.2227 ( 5162 PWs) bands (ev): -2.6668 -2.6668 -2.6139 -2.6139 0.2538 0.2538 3.4656 3.4656 3.9706 3.9706 5.8010 5.8010 5.8405 5.8405 6.1233 6.1233 7.0034 7.0034 7.3311 7.3311 7.5414 7.5414 8.5817 8.5817 8.9612 8.9612 9.3957 9.3957 9.4889 9.4889 10.2577 10.2577 10.3130 10.3130 k = 0.1121 0.1121 0.2227 ( 5150 PWs) bands (ev): -2.7064 -2.7064 -2.6515 -2.6515 0.2441 0.2441 3.5772 3.5772 3.9376 3.9376 5.8657 5.8657 5.9142 5.9142 6.1982 6.1982 7.0134 7.0134 7.2823 7.2823 7.5292 7.5292 8.6574 8.6574 8.9905 8.9905 9.3516 9.3516 9.5170 9.5170 10.1972 10.1972 10.2593 10.2593 k = 0.1034 0.1034 0.2227 ( 5146 PWs) bands (ev): -2.7431 -2.7431 -2.6865 -2.6865 0.2346 0.2346 3.6896 3.6896 3.9061 3.9061 5.9282 5.9282 5.9886 5.9886 6.2751 6.2751 7.0217 7.0217 7.2225 7.2225 7.5134 7.5134 8.7193 8.7193 9.0207 9.0207 9.3049 9.3049 9.5496 9.5496 10.1535 10.1535 10.2082 10.2082 k = 0.0948 0.0948 0.2227 ( 5152 PWs) bands (ev): -2.7770 -2.7770 -2.7188 -2.7188 0.2252 0.2252 3.8022 3.8022 3.8764 3.8764 5.9880 5.9880 6.0636 6.0636 6.3536 6.3536 7.0286 7.0286 7.1522 7.1522 7.4939 7.4939 8.7594 8.7594 9.0585 9.0585 9.2693 9.2693 9.5711 9.5711 10.1279 10.1279 10.1625 10.1625 k = 0.0862 0.0862 0.2227 ( 5148 PWs) bands (ev): -2.8079 -2.8079 -2.7484 -2.7484 0.2163 0.2163 3.8488 3.8488 3.9147 3.9147 6.0446 6.0446 6.1385 6.1385 6.4330 6.4330 7.0344 7.0344 7.0728 7.0728 7.4706 7.4706 8.7724 8.7724 9.1051 9.1051 9.2483 9.2483 9.5804 9.5804 10.0985 10.0985 10.1445 10.1445 k = 0.0776 0.0776 0.2227 ( 5158 PWs) bands (ev): -2.8359 -2.8359 -2.7753 -2.7753 0.2077 0.2077 3.8233 3.8233 4.0262 4.0262 6.0975 6.0975 6.2129 6.2129 6.5128 6.5128 6.9858 6.9858 7.0397 7.0397 7.4437 7.4437 8.7606 8.7606 9.1468 9.1468 9.2524 9.2524 9.5816 9.5816 10.0552 10.0552 10.1611 10.1611 k = 0.0690 0.0690 0.2227 ( 5146 PWs) bands (ev): -2.8610 -2.8610 -2.7994 -2.7994 0.1998 0.1998 3.8003 3.8003 4.1358 4.1358 6.1460 6.1460 6.2862 6.2862 6.5921 6.5921 6.8941 6.8941 7.0443 7.0443 7.4132 7.4132 8.7294 8.7294 9.1650 9.1650 9.2940 9.2940 9.5793 9.5793 10.0120 10.0120 10.1930 10.1930 k = 0.0603 0.0603 0.2227 ( 5138 PWs) bands (ev): -2.8832 -2.8832 -2.8207 -2.8207 0.1926 0.1926 3.7796 3.7796 4.2425 4.2425 6.1896 6.1896 6.3575 6.3575 6.6701 6.6701 6.8001 6.8001 7.0488 7.0488 7.3794 7.3794 8.6844 8.6844 9.1714 9.1714 9.3558 9.3558 9.5770 9.5770 9.9720 9.9720 10.2328 10.2328 k = 0.0517 0.0517 0.2227 ( 5136 PWs) bands (ev): -2.9024 -2.9024 -2.8392 -2.8392 0.1861 0.1861 3.7616 3.7616 4.3445 4.3445 6.2278 6.2278 6.4259 6.4259 6.7070 6.7070 6.7457 6.7457 7.0534 7.0534 7.3425 7.3425 8.6307 8.6307 9.1787 9.1787 9.4198 9.4198 9.5761 9.5761 9.9373 9.9373 10.2759 10.2759 k = 0.0431 0.0431 0.2227 ( 5136 PWs) bands (ev): -2.9187 -2.9187 -2.8549 -2.8549 0.1805 0.1805 3.7462 3.7462 4.4399 4.4399 6.2596 6.2596 6.4900 6.4900 6.6185 6.6185 6.8174 6.8174 7.0586 7.0586 7.3030 7.3030 8.5732 8.5732 9.1895 9.1895 9.4771 9.4771 9.5773 9.5773 9.9107 9.9107 10.3191 10.3191 k = 0.0345 0.0345 0.2227 ( 5140 PWs) bands (ev): -2.9321 -2.9321 -2.8678 -2.8678 0.1758 0.1758 3.7335 3.7335 4.5259 4.5259 6.2839 6.2839 6.5356 6.5356 6.5518 6.5518 6.8839 6.8839 7.0646 7.0646 7.2615 7.2615 8.5169 8.5169 9.2029 9.2029 9.5206 9.5206 9.5817 9.5817 9.8951 9.8951 10.3598 10.3598 k = 0.0259 0.0259 0.2227 ( 5148 PWs) bands (ev): -2.9424 -2.9424 -2.8778 -2.8778 0.1721 0.1721 3.7236 3.7236 4.5992 4.5992 6.2984 6.2984 6.4741 6.4741 6.5994 6.5994 6.9438 6.9438 7.0714 7.0714 7.2186 7.2186 8.4665 8.4665 9.2173 9.2173 9.5440 9.5440 9.5914 9.5914 9.8925 9.8925 10.3956 10.3956 k = 0.0172 0.0172 0.2227 ( 5140 PWs) bands (ev): -2.9498 -2.9498 -2.8850 -2.8850 0.1694 0.1694 3.7165 3.7165 4.6558 4.6558 6.3009 6.3009 6.4316 6.4316 6.6387 6.6387 6.9967 6.9967 7.0786 7.0786 7.1754 7.1754 8.4264 8.4264 9.2302 9.2302 9.5513 9.5513 9.6020 9.6020 9.9004 9.9004 10.4240 10.4240 k = 0.0086 0.0086 0.2227 ( 5140 PWs) bands (ev): -2.9543 -2.9543 -2.8893 -2.8893 0.1678 0.1678 3.7122 3.7122 4.6919 4.6919 6.2943 6.2943 6.4120 6.4120 6.6640 6.6640 7.0433 7.0433 7.0844 7.0844 7.1328 7.1328 8.4004 8.4004 9.2392 9.2392 9.5524 9.5524 9.6080 9.6080 9.9109 9.9109 10.4429 10.4429 k = 0.0000 0.0000 0.2227 ( 5140 PWs) bands (ev): -2.9558 -2.9558 -2.8907 -2.8907 0.1672 0.1672 3.7108 3.7108 4.7043 4.7043 6.2901 6.2901 6.4071 6.4071 6.6728 6.6728 7.0788 7.0788 7.0854 7.0854 7.0995 7.0995 8.3914 8.3914 9.2425 9.2425 9.5523 9.5523 9.6098 9.6098 9.9157 9.9157 10.4504 10.4516 k = 0.0000 0.5000-0.0000 ( 5120 PWs) bands (ev): -0.9653 -0.9653 -0.9653 -0.9653 -0.2935 -0.2935 -0.2935 -0.2935 3.9509 3.9509 3.9509 3.9509 7.1523 7.1523 7.1523 7.1523 7.3700 7.3700 7.3700 7.3700 7.4784 7.4784 7.4784 7.4784 8.4522 8.4522 8.4522 8.4522 10.3097 10.3097 10.3097 10.3097 11.2074 11.2074 k = 0.0000 0.5000 0.0117 ( 5128 PWs) bands (ev): -0.9646 -0.9646 -0.9646 -0.9646 -0.2947 -0.2947 -0.2947 -0.2947 3.9537 3.9537 3.9537 3.9537 7.1379 7.1379 7.1379 7.1379 7.3610 7.3610 7.3610 7.3610 7.4958 7.4958 7.4958 7.4958 8.4548 8.4548 8.4548 8.4548 10.3132 10.3132 10.3132 10.3132 11.2106 11.2106 k = 0.0000 0.5000 0.0234 ( 5130 PWs) bands (ev): -0.9624 -0.9624 -0.9624 -0.9624 -0.2984 -0.2984 -0.2984 -0.2984 3.9622 3.9622 3.9622 3.9622 7.0977 7.0977 7.0977 7.0977 7.3453 7.3453 7.3453 7.3453 7.5340 7.5340 7.5340 7.5340 8.4626 8.4626 8.4626 8.4626 10.3236 10.3236 10.3236 10.3236 11.2204 11.2204 k = 0.0000 0.5000 0.0352 ( 5130 PWs) bands (ev): -0.9587 -0.9587 -0.9587 -0.9587 -0.3044 -0.3044 -0.3044 -0.3044 3.9762 3.9762 3.9762 3.9762 7.0388 7.0388 7.0388 7.0388 7.3314 7.3314 7.3314 7.3314 7.5781 7.5781 7.5781 7.5781 8.4753 8.4753 8.4753 8.4753 10.3405 10.3405 10.3405 10.3405 11.2364 11.2364 k = 0.0000 0.5000 0.0469 ( 5142 PWs) bands (ev): -0.9536 -0.9536 -0.9536 -0.9536 -0.3127 -0.3127 -0.3127 -0.3127 3.9955 3.9955 3.9955 3.9955 6.9677 6.9677 6.9677 6.9677 7.3191 7.3191 7.3191 7.3191 7.6219 7.6219 7.6219 7.6219 8.4926 8.4926 8.4926 8.4926 10.3634 10.3634 10.3634 10.3634 11.2584 11.2584 k = 0.0000 0.5000 0.0586 ( 5150 PWs) bands (ev): -0.9472 -0.9472 -0.9472 -0.9472 -0.3231 -0.3231 -0.3231 -0.3231 4.0199 4.0199 4.0199 4.0199 6.8891 6.8891 6.8891 6.8891 7.3076 7.3076 7.3076 7.3076 7.6633 7.6633 7.6633 7.6633 8.5140 8.5140 8.5140 8.5140 10.3915 10.3915 10.3915 10.3915 11.2857 11.2857 k = 0.0000 0.5000 0.0703 ( 5140 PWs) bands (ev): -0.9394 -0.9394 -0.9394 -0.9394 -0.3354 -0.3354 -0.3354 -0.3354 4.0491 4.0491 4.0491 4.0491 6.8057 6.8057 6.8057 6.8057 7.2962 7.2962 7.2962 7.2962 7.7010 7.7010 7.7010 7.7010 8.5389 8.5389 8.5389 8.5389 10.4241 10.4241 10.4241 10.4241 11.3177 11.3177 k = 0.0000 0.5000 0.0820 ( 5136 PWs) bands (ev): -0.9303 -0.9303 -0.9303 -0.9303 -0.3495 -0.3495 -0.3495 -0.3495 4.0825 4.0825 4.0825 4.0825 6.7193 6.7193 6.7193 6.7193 7.2847 7.2847 7.2847 7.2847 7.7347 7.7347 7.7347 7.7347 8.5669 8.5669 8.5669 8.5669 10.4602 10.4602 10.4602 10.4602 11.3530 11.3530 k = 0.0000 0.5000 0.0938 ( 5128 PWs) bands (ev): -0.9201 -0.9201 -0.9201 -0.9201 -0.3651 -0.3651 -0.3651 -0.3651 4.1198 4.1198 4.1198 4.1198 6.6316 6.6316 6.6316 6.6316 7.2732 7.2732 7.2732 7.2732 7.7644 7.7644 7.7644 7.7644 8.5971 8.5971 8.5971 8.5971 10.4986 10.4986 10.4986 10.4986 11.3889 11.3889 k = 0.0000 0.5000 0.1055 ( 5144 PWs) bands (ev): -0.9089 -0.9089 -0.9089 -0.9089 -0.3819 -0.3819 -0.3819 -0.3819 4.1603 4.1603 4.1603 4.1603 6.5438 6.5438 6.5438 6.5438 7.2618 7.2618 7.2618 7.2618 7.7902 7.7902 7.7902 7.7902 8.6288 8.6288 8.6288 8.6288 10.5382 10.5382 10.5382 10.5382 11.3962 11.3963 k = 0.0000 0.5000 0.1172 ( 5148 PWs) bands (ev): -0.8969 -0.8969 -0.8969 -0.8969 -0.3996 -0.3996 -0.3996 -0.3996 4.2033 4.2033 4.2033 4.2033 6.4570 6.4570 6.4570 6.4570 7.2508 7.2508 7.2508 7.2508 7.8122 7.8122 7.8122 7.8122 8.6614 8.6614 8.6614 8.6614 10.5778 10.5778 10.5778 10.5778 11.3377 11.3377 k = 0.0000 0.5000 0.1289 ( 5148 PWs) bands (ev): -0.8841 -0.8841 -0.8841 -0.8841 -0.4179 -0.4179 -0.4179 -0.4179 4.2478 4.2478 4.2478 4.2478 6.3726 6.3726 6.3726 6.3726 7.2404 7.2404 7.2404 7.2404 7.8309 7.8309 7.8309 7.8309 8.6941 8.6941 8.6941 8.6941 10.6164 10.6164 10.6164 10.6164 11.2737 11.2737 k = 0.0000 0.5000 0.1406 ( 5152 PWs) bands (ev): -0.8709 -0.8709 -0.8709 -0.8709 -0.4363 -0.4363 -0.4363 -0.4363 4.2929 4.2929 4.2929 4.2929 6.2919 6.2919 6.2919 6.2919 7.2308 7.2308 7.2308 7.2308 7.8464 7.8464 7.8464 7.8464 8.7259 8.7259 8.7259 8.7259 10.6528 10.6528 10.6528 10.6528 11.2133 11.2133 k = 0.0000 0.5000 0.1524 ( 5138 PWs) bands (ev): -0.8576 -0.8576 -0.8576 -0.8576 -0.4545 -0.4545 -0.4545 -0.4545 4.3373 4.3373 4.3373 4.3373 6.2163 6.2163 6.2163 6.2163 7.2221 7.2221 7.2221 7.2221 7.8592 7.8592 7.8592 7.8592 8.7560 8.7560 8.7560 8.7560 10.6859 10.6859 10.6859 10.6859 11.1585 11.1585 k = 0.0000 0.5000 0.1641 ( 5154 PWs) bands (ev): -0.8447 -0.8447 -0.8447 -0.8447 -0.4718 -0.4718 -0.4718 -0.4718 4.3794 4.3794 4.3794 4.3794 6.1474 6.1474 6.1474 6.1474 7.2145 7.2145 7.2145 7.2145 7.8695 7.8695 7.8695 7.8695 8.7835 8.7835 8.7835 8.7835 10.7145 10.7145 10.7145 10.7146 11.1107 11.1107 k = 0.0000 0.5000 0.1758 ( 5154 PWs) bands (ev): -0.8325 -0.8325 -0.8325 -0.8325 -0.4876 -0.4876 -0.4876 -0.4876 4.4178 4.4178 4.4178 4.4178 6.0871 6.0871 6.0871 6.0871 7.2081 7.2081 7.2081 7.2081 7.8775 7.8775 7.8775 7.8775 8.8076 8.8076 8.8076 8.8076 10.7380 10.7380 10.7380 10.7380 11.0711 11.0711 k = 0.0000 0.5000 0.1875 ( 5154 PWs) bands (ev): -0.8219 -0.8219 -0.8219 -0.8219 -0.5012 -0.5012 -0.5012 -0.5012 4.4504 4.4504 4.4504 4.4504 6.0373 6.0373 6.0373 6.0373 7.2030 7.2030 7.2030 7.2030 7.8835 7.8835 7.8835 7.8835 8.8273 8.8273 8.8273 8.8273 10.7557 10.7557 10.7557 10.7557 11.0405 11.0405 k = 0.0000 0.5000 0.1992 ( 5134 PWs) bands (ev): -0.8135 -0.8135 -0.8135 -0.8135 -0.5118 -0.5118 -0.5118 -0.5118 4.4755 4.4755 4.4755 4.4755 5.9999 5.9999 5.9999 5.9999 7.1994 7.1994 7.1994 7.1994 7.8877 7.8877 7.8877 7.8877 8.8421 8.8421 8.8421 8.8421 10.7675 10.7675 10.7675 10.7675 11.0192 11.0192 k = 0.0000 0.5000 0.2110 ( 5134 PWs) bands (ev): -0.8081 -0.8081 -0.8081 -0.8081 -0.5186 -0.5186 -0.5186 -0.5186 4.4913 4.4913 4.4913 4.4913 5.9767 5.9767 5.9767 5.9767 7.1971 7.1971 7.1971 7.1971 7.8901 7.8901 7.8901 7.8901 8.8511 8.8511 8.8511 8.8511 10.7741 10.7741 10.7741 10.7741 11.0068 11.0068 k = 0.0000 0.5000 0.2227 ( 5124 PWs) bands (ev): -0.8062 -0.8062 -0.8062 -0.8062 -0.5209 -0.5209 -0.5209 -0.5209 4.4967 4.4967 4.4967 4.4967 5.9688 5.9688 5.9688 5.9688 7.1964 7.1964 7.1964 7.1964 7.8909 7.8909 7.8909 7.8909 8.8542 8.8542 8.8542 8.8542 10.7762 10.7762 10.7762 10.7762 11.0028 11.0028 k = 0.5000 0.5000-0.0000 ( 5192 PWs) bands (ev): -0.0722 -0.0722 -0.0722 -0.0722 0.8454 0.8454 0.8454 0.8454 3.8157 3.8157 3.8157 3.8157 3.8380 3.8380 3.8380 3.8380 6.0735 6.0735 6.0735 6.0735 6.9247 6.9247 6.9247 6.9247 7.0333 7.0333 7.0333 7.0333 11.6769 11.6769 11.6769 11.6769 11.8454 11.8454 k = 0.5000 0.5000 0.0117 ( 5184 PWs) bands (ev): -0.0720 -0.0720 -0.0720 -0.0720 0.8454 0.8454 0.8454 0.8454 3.8126 3.8126 3.8126 3.8126 3.8388 3.8388 3.8388 3.8388 6.0780 6.0780 6.0780 6.0780 6.9249 6.9249 6.9249 6.9249 7.0334 7.0334 7.0334 7.0334 11.6768 11.6768 11.6768 11.6768 11.8410 11.8410 k = 0.5000 0.5000 0.0234 ( 5192 PWs) bands (ev): -0.0715 -0.0715 -0.0715 -0.0715 0.8454 0.8454 0.8454 0.8454 3.8040 3.8040 3.8040 3.8040 3.8404 3.8404 3.8404 3.8404 6.0915 6.0915 6.0915 6.0915 6.9254 6.9254 6.9254 6.9254 7.0337 7.0337 7.0337 7.0337 11.6765 11.6765 11.6765 11.6765 11.8275 11.8275 k = 0.5000 0.5000 0.0352 ( 5192 PWs) bands (ev): -0.0707 -0.0707 -0.0707 -0.0707 0.8454 0.8454 0.8454 0.8454 3.7913 3.7913 3.7913 3.7913 3.8417 3.8417 3.8417 3.8417 6.1135 6.1135 6.1135 6.1135 6.9264 6.9264 6.9264 6.9264 7.0342 7.0342 7.0342 7.0342 11.6758 11.6758 11.6758 11.6758 11.8045 11.8045 k = 0.5000 0.5000 0.0469 ( 5176 PWs) bands (ev): -0.0696 -0.0696 -0.0696 -0.0696 0.8454 0.8454 0.8454 0.8454 3.7751 3.7751 3.7751 3.7751 3.8427 3.8427 3.8427 3.8427 6.1433 6.1433 6.1433 6.1433 6.9277 6.9277 6.9277 6.9277 7.0350 7.0350 7.0350 7.0350 11.6744 11.6744 11.6744 11.6744 11.7716 11.7716 k = 0.5000 0.5000 0.0586 ( 5176 PWs) bands (ev): -0.0682 -0.0682 -0.0682 -0.0682 0.8454 0.8454 0.8454 0.8454 3.7560 3.7560 3.7560 3.7560 3.8434 3.8434 3.8434 3.8434 6.1801 6.1801 6.1801 6.1801 6.9296 6.9296 6.9296 6.9296 7.0359 7.0359 7.0359 7.0359 11.6698 11.6698 11.6698 11.6699 11.7302 11.7302 k = 0.5000 0.5000 0.0703 ( 5168 PWs) bands (ev): -0.0666 -0.0666 -0.0666 -0.0666 0.8454 0.8454 0.8454 0.8454 3.7347 3.7347 3.7347 3.7347 3.8437 3.8437 3.8437 3.8437 6.2226 6.2226 6.2226 6.2226 6.9319 6.9319 6.9319 6.9319 7.0369 7.0369 7.0369 7.0369 11.6471 11.6471 11.6471 11.6471 11.6952 11.6952 k = 0.5000 0.5000 0.0820 ( 5152 PWs) bands (ev): -0.0648 -0.0648 -0.0648 -0.0648 0.8454 0.8454 0.8454 0.8454 3.7117 3.7117 3.7117 3.7117 3.8439 3.8439 3.8439 3.8439 6.2697 6.2697 6.2697 6.2697 6.9348 6.9348 6.9348 6.9348 7.0381 7.0381 7.0381 7.0381 11.5880 11.5880 11.5880 11.5880 11.6852 11.6852 k = 0.5000 0.5000 0.0938 ( 5152 PWs) bands (ev): -0.0629 -0.0629 -0.0629 -0.0629 0.8454 0.8454 0.8454 0.8454 3.6878 3.6878 3.6878 3.6878 3.8440 3.8440 3.8440 3.8440 6.3200 6.3200 6.3200 6.3200 6.9384 6.9384 6.9384 6.9384 7.0394 7.0394 7.0394 7.0394 11.5121 11.5121 11.5121 11.5121 11.6827 11.6827 k = 0.5000 0.5000 0.1055 ( 5144 PWs) bands (ev): -0.0609 -0.0609 -0.0609 -0.0609 0.8454 0.8454 0.8454 0.8454 3.6636 3.6636 3.6636 3.6636 3.8440 3.8440 3.8440 3.8440 6.3721 6.3721 6.3721 6.3721 6.9427 6.9427 6.9427 6.9427 7.0408 7.0408 7.0408 7.0408 11.4278 11.4278 11.4278 11.4278 11.6817 11.6817 k = 0.5000 0.5000 0.1172 ( 5136 PWs) bands (ev): -0.0588 -0.0588 -0.0588 -0.0588 0.8454 0.8454 0.8454 0.8454 3.6398 3.6398 3.6398 3.6398 3.8439 3.8439 3.8439 3.8439 6.4243 6.4243 6.4243 6.4243 6.9480 6.9480 6.9480 6.9480 7.0423 7.0423 7.0423 7.0423 11.3394 11.3394 11.3394 11.3394 11.6811 11.6811 k = 0.5000 0.5000 0.1289 ( 5132 PWs) bands (ev): -0.0568 -0.0568 -0.0568 -0.0568 0.8453 0.8453 0.8453 0.8453 3.6169 3.6169 3.6169 3.6169 3.8438 3.8438 3.8438 3.8438 6.4752 6.4752 6.4752 6.4752 6.9543 6.9543 6.9543 6.9543 7.0439 7.0439 7.0439 7.0439 11.2504 11.2504 11.2504 11.2504 11.6808 11.6808 k = 0.5000 0.5000 0.1406 ( 5136 PWs) bands (ev): -0.0548 -0.0548 -0.0548 -0.0548 0.8453 0.8453 0.8453 0.8453 3.5956 3.5956 3.5956 3.5956 3.8436 3.8436 3.8436 3.8436 6.5231 6.5231 6.5231 6.5231 6.9616 6.9616 6.9616 6.9616 7.0455 7.0455 7.0455 7.0455 11.1638 11.1638 11.1638 11.1638 11.6806 11.6806 k = 0.5000 0.5000 0.1524 ( 5140 PWs) bands (ev): -0.0530 -0.0530 -0.0530 -0.0530 0.8453 0.8453 0.8453 0.8453 3.5761 3.5761 3.5761 3.5761 3.8435 3.8435 3.8435 3.8435 6.5666 6.5666 6.5666 6.5666 6.9700 6.9700 6.9700 6.9700 7.0472 7.0472 7.0472 7.0472 11.0826 11.0826 11.0826 11.0826 11.6805 11.6805 k = 0.5000 0.5000 0.1641 ( 5140 PWs) bands (ev): -0.0513 -0.0513 -0.0513 -0.0513 0.8453 0.8453 0.8453 0.8453 3.5590 3.5590 3.5590 3.5590 3.8433 3.8433 3.8433 3.8433 6.6043 6.6043 6.6043 6.6043 6.9791 6.9791 6.9791 6.9791 7.0490 7.0490 7.0490 7.0490 11.0092 11.0092 11.0092 11.0092 11.6804 11.6804 k = 0.5000 0.5000 0.1758 ( 5160 PWs) bands (ev): -0.0499 -0.0499 -0.0499 -0.0499 0.8453 0.8453 0.8453 0.8453 3.5446 3.5446 3.5446 3.5446 3.8432 3.8432 3.8432 3.8432 6.6355 6.6355 6.6355 6.6355 6.9883 6.9883 6.9883 6.9883 7.0509 7.0509 7.0509 7.0509 10.9459 10.9459 10.9459 10.9459 11.6803 11.6803 k = 0.5000 0.5000 0.1875 ( 5160 PWs) bands (ev): -0.0487 -0.0487 -0.0487 -0.0487 0.8453 0.8453 0.8453 0.8453 3.5331 3.5331 3.5331 3.5331 3.8431 3.8431 3.8431 3.8431 6.6596 6.6596 6.6596 6.6596 6.9968 6.9968 6.9968 6.9968 7.0528 7.0528 7.0528 7.0528 10.8945 10.8945 10.8945 10.8945 11.6802 11.6802 k = 0.5000 0.5000 0.1992 ( 5164 PWs) bands (ev): -0.0479 -0.0479 -0.0479 -0.0479 0.8453 0.8453 0.8453 0.8453 3.5247 3.5247 3.5247 3.5247 3.8430 3.8430 3.8430 3.8430 6.6766 6.6766 6.6766 6.6766 7.0035 7.0035 7.0035 7.0035 7.0547 7.0547 7.0547 7.0547 10.8567 10.8567 10.8567 10.8567 11.6802 11.6802 k = 0.5000 0.5000 0.2110 ( 5176 PWs) bands (ev): -0.0474 -0.0474 -0.0474 -0.0474 0.8453 0.8453 0.8453 0.8453 3.5196 3.5196 3.5196 3.5196 3.8430 3.8430 3.8430 3.8430 6.6866 6.6866 6.6866 6.6866 7.0078 7.0078 7.0078 7.0078 7.0561 7.0561 7.0561 7.0561 10.8335 10.8335 10.8335 10.8335 11.6802 11.6802 k = 0.5000 0.5000 0.2227 ( 5168 PWs) bands (ev): -0.0472 -0.0472 -0.0472 -0.0472 0.8453 0.8453 0.8453 0.8453 3.5179 3.5179 3.5179 3.5179 3.8430 3.8430 3.8430 3.8430 6.6899 6.6899 6.6899 6.6899 7.0093 7.0093 7.0093 7.0093 7.0566 7.0566 7.0566 7.0566 10.8257 10.8257 10.8257 10.8257 11.6802 11.6802 Writing output data file ZrGeSb.save init_run : 0.17s CPU 0.29s WALL ( 1 calls) electrons : 191.08s CPU 194.13s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 191.06s CPU 194.12s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 346 calls) cegterg : 176.66s CPU 179.06s WALL ( 968 calls) Called by sum_band: Called by *egterg: h_psi : 96.32s CPU 97.98s WALL ( 17228 calls) s_psi : 9.16s CPU 9.19s WALL ( 17228 calls) g_psi : 0.31s CPU 0.30s WALL ( 15914 calls) cdiaghg : 63.81s CPU 64.85s WALL ( 16260 calls) cegterg:over : 5.89s CPU 6.01s WALL ( 15914 calls) cegterg:upda : 6.24s CPU 6.11s WALL ( 15914 calls) cegterg:last : 2.87s CPU 2.88s WALL ( 2090 calls) cdiaghg:chol : 3.78s CPU 3.56s WALL ( 16260 calls) cdiaghg:inve : 1.66s CPU 1.57s WALL ( 16260 calls) cdiaghg:para : 3.88s CPU 3.92s WALL ( 32520 calls) Called by h_psi: h_psi:vloc : 84.38s CPU 85.63s WALL ( 17228 calls) h_psi:vnl : 11.67s CPU 12.09s WALL ( 17228 calls) add_vuspsi : 5.53s CPU 5.85s WALL ( 17228 calls) General routines calbec : 6.07s CPU 6.19s WALL ( 17228 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 79.62s CPU 80.84s WALL ( 901016 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.20s WALL ( 692 calls) Parallel routines fft_scatter : 26.67s CPU 27.40s WALL ( 901039 calls) PWSCF : 3m24.10s CPU 3m39.51s WALL This run was terminated on: 18:56:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=