Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 8: 9 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: ./PtS.save/ file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 41 15 4 2095 479 80 Max 42 16 5 2102 500 87 Sum 1481 561 177 75509 17583 3051 bravais-lattice index = 14 lattice parameter (alat) = 6.5573 a.u. unit-cell volume = 495.6616 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.557349 celldm(2)= 1.000000 celldm(3)= 1.757925 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.757925 ) 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 0.568852 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 S 6.00 32.06500 S( 1.00) Pt 10.00 195.08400 Pt( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8789625 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8789625 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8789625 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8789625 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8789625 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8789625 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8789625 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8789625 ) 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= 401 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024938 k( 2) = ( 0.0000000 0.0108696 -0.0000000), wk = 0.0024938 k( 3) = ( 0.0000000 0.0217391 -0.0000000), wk = 0.0024938 k( 4) = ( 0.0000000 0.0326087 -0.0000000), wk = 0.0024938 k( 5) = ( 0.0000000 0.0434783 -0.0000000), wk = 0.0024938 k( 6) = ( 0.0000000 0.0543478 -0.0000000), wk = 0.0024938 k( 7) = ( 0.0000000 0.0652174 -0.0000000), wk = 0.0024938 k( 8) = ( 0.0000000 0.0760870 -0.0000000), wk = 0.0024938 k( 9) = ( 0.0000000 0.0869565 -0.0000000), wk = 0.0024938 k( 10) = ( 0.0000000 0.0978261 -0.0000000), wk = 0.0024938 k( 11) = ( 0.0000000 0.1086957 -0.0000000), wk = 0.0024938 k( 12) = ( 0.0000000 0.1195652 -0.0000000), wk = 0.0024938 k( 13) = ( 0.0000000 0.1304348 -0.0000000), wk = 0.0024938 k( 14) = ( 0.0000000 0.1413043 -0.0000000), wk = 0.0024938 k( 15) = ( 0.0000000 0.1521739 -0.0000000), wk = 0.0024938 k( 16) = ( 0.0000000 0.1630435 -0.0000000), wk = 0.0024938 k( 17) = ( 0.0000000 0.1739130 -0.0000000), wk = 0.0024938 k( 18) = ( 0.0000000 0.1847826 -0.0000000), wk = 0.0024938 k( 19) = ( 0.0000000 0.1956522 -0.0000000), wk = 0.0024938 k( 20) = ( 0.0000000 0.2065217 -0.0000000), wk = 0.0024938 k( 21) = ( 0.0000000 0.2173913 -0.0000000), wk = 0.0024938 k( 22) = ( 0.0000000 0.2282609 -0.0000000), wk = 0.0024938 k( 23) = ( 0.0000000 0.2391304 -0.0000000), wk = 0.0024938 k( 24) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0024938 k( 25) = ( 0.0000000 0.2608696 -0.0000000), wk = 0.0024938 k( 26) = ( 0.0000000 0.2717391 -0.0000000), wk = 0.0024938 k( 27) = ( 0.0000000 0.2826087 -0.0000000), wk = 0.0024938 k( 28) = ( 0.0000000 0.2934783 -0.0000000), wk = 0.0024938 k( 29) = ( 0.0000000 0.3043478 -0.0000000), wk = 0.0024938 k( 30) = ( 0.0000000 0.3152174 -0.0000000), wk = 0.0024938 k( 31) = ( 0.0000000 0.3260870 -0.0000000), wk = 0.0024938 k( 32) = ( 0.0000000 0.3369565 -0.0000000), wk = 0.0024938 k( 33) = ( 0.0000000 0.3478261 -0.0000000), wk = 0.0024938 k( 34) = ( 0.0000000 0.3586956 -0.0000000), wk = 0.0024938 k( 35) = ( 0.0000000 0.3695652 -0.0000000), wk = 0.0024938 k( 36) = ( 0.0000000 0.3804348 -0.0000000), wk = 0.0024938 k( 37) = ( 0.0000000 0.3913044 -0.0000000), wk = 0.0024938 k( 38) = ( 0.0000000 0.4021739 -0.0000000), wk = 0.0024938 k( 39) = ( 0.0000000 0.4130435 -0.0000000), wk = 0.0024938 k( 40) = ( 0.0000000 0.4239130 -0.0000000), wk = 0.0024938 k( 41) = ( 0.0000000 0.4347826 -0.0000000), wk = 0.0024938 k( 42) = ( 0.0000000 0.4456522 -0.0000000), wk = 0.0024938 k( 43) = ( 0.0000000 0.4565217 -0.0000000), wk = 0.0024938 k( 44) = ( 0.0000000 0.4673913 -0.0000000), wk = 0.0024938 k( 45) = ( 0.0000000 0.4782609 -0.0000000), wk = 0.0024938 k( 46) = ( 0.0000000 0.4891304 -0.0000000), wk = 0.0024938 k( 47) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024938 k( 48) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024938 k( 49) = ( 0.0108696 0.5000000 -0.0000000), wk = 0.0024938 k( 50) = ( 0.0217391 0.5000000 -0.0000000), wk = 0.0024938 k( 51) = ( 0.0326087 0.5000000 -0.0000000), wk = 0.0024938 k( 52) = ( 0.0434783 0.5000000 -0.0000000), wk = 0.0024938 k( 53) = ( 0.0543478 0.5000000 -0.0000000), wk = 0.0024938 k( 54) = ( 0.0652174 0.5000000 -0.0000000), wk = 0.0024938 k( 55) = ( 0.0760870 0.5000000 -0.0000000), wk = 0.0024938 k( 56) = ( 0.0869565 0.5000000 -0.0000000), wk = 0.0024938 k( 57) = ( 0.0978261 0.5000000 -0.0000000), wk = 0.0024938 k( 58) = ( 0.1086957 0.5000000 -0.0000000), wk = 0.0024938 k( 59) = ( 0.1195652 0.5000000 -0.0000000), wk = 0.0024938 k( 60) = ( 0.1304348 0.5000000 -0.0000000), wk = 0.0024938 k( 61) = ( 0.1413043 0.5000000 -0.0000000), wk = 0.0024938 k( 62) = ( 0.1521739 0.5000000 -0.0000000), wk = 0.0024938 k( 63) = ( 0.1630435 0.5000000 -0.0000000), wk = 0.0024938 k( 64) = ( 0.1739130 0.5000000 -0.0000000), wk = 0.0024938 k( 65) = ( 0.1847826 0.5000000 -0.0000000), wk = 0.0024938 k( 66) = ( 0.1956522 0.5000000 -0.0000000), wk = 0.0024938 k( 67) = ( 0.2065217 0.5000000 -0.0000000), wk = 0.0024938 k( 68) = ( 0.2173913 0.5000000 -0.0000000), wk = 0.0024938 k( 69) = ( 0.2282609 0.5000000 -0.0000000), wk = 0.0024938 k( 70) = ( 0.2391304 0.5000000 -0.0000000), wk = 0.0024938 k( 71) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0024938 k( 72) = ( 0.2608696 0.5000000 -0.0000000), wk = 0.0024938 k( 73) = ( 0.2717391 0.5000000 -0.0000000), wk = 0.0024938 k( 74) = ( 0.2826087 0.5000000 -0.0000000), wk = 0.0024938 k( 75) = ( 0.2934783 0.5000000 -0.0000000), wk = 0.0024938 k( 76) = ( 0.3043478 0.5000000 -0.0000000), wk = 0.0024938 k( 77) = ( 0.3152174 0.5000000 -0.0000000), wk = 0.0024938 k( 78) = ( 0.3260870 0.5000000 -0.0000000), wk = 0.0024938 k( 79) = ( 0.3369565 0.5000000 -0.0000000), wk = 0.0024938 k( 80) = ( 0.3478261 0.5000000 -0.0000000), wk = 0.0024938 k( 81) = ( 0.3586956 0.5000000 -0.0000000), wk = 0.0024938 k( 82) = ( 0.3695652 0.5000000 -0.0000000), wk = 0.0024938 k( 83) = ( 0.3804348 0.5000000 -0.0000000), wk = 0.0024938 k( 84) = ( 0.3913044 0.5000000 -0.0000000), wk = 0.0024938 k( 85) = ( 0.4021739 0.5000000 -0.0000000), wk = 0.0024938 k( 86) = ( 0.4130435 0.5000000 -0.0000000), wk = 0.0024938 k( 87) = ( 0.4239130 0.5000000 -0.0000000), wk = 0.0024938 k( 88) = ( 0.4347826 0.5000000 -0.0000000), wk = 0.0024938 k( 89) = ( 0.4456522 0.5000000 -0.0000000), wk = 0.0024938 k( 90) = ( 0.4565217 0.5000000 -0.0000000), wk = 0.0024938 k( 91) = ( 0.4673913 0.5000000 -0.0000000), wk = 0.0024938 k( 92) = ( 0.4782609 0.5000000 -0.0000000), wk = 0.0024938 k( 93) = ( 0.4891304 0.5000000 -0.0000000), wk = 0.0024938 k( 94) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024938 k( 95) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024938 k( 96) = ( 0.4923077 0.4923077 -0.0000000), wk = 0.0024938 k( 97) = ( 0.4846154 0.4846154 -0.0000000), wk = 0.0024938 k( 98) = ( 0.4769231 0.4769231 -0.0000000), wk = 0.0024938 k( 99) = ( 0.4692308 0.4692308 -0.0000000), wk = 0.0024938 k( 100) = ( 0.4615385 0.4615385 -0.0000000), wk = 0.0024938 k( 101) = ( 0.4538462 0.4538461 -0.0000000), wk = 0.0024938 k( 102) = ( 0.4461539 0.4461538 -0.0000000), wk = 0.0024938 k( 103) = ( 0.4384615 0.4384615 -0.0000000), wk = 0.0024938 k( 104) = ( 0.4307692 0.4307692 -0.0000000), wk = 0.0024938 k( 105) = ( 0.4230769 0.4230769 -0.0000000), wk = 0.0024938 k( 106) = ( 0.4153846 0.4153846 -0.0000000), wk = 0.0024938 k( 107) = ( 0.4076923 0.4076923 -0.0000000), wk = 0.0024938 k( 108) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0024938 k( 109) = ( 0.3923077 0.3923077 -0.0000000), wk = 0.0024938 k( 110) = ( 0.3846154 0.3846154 -0.0000000), wk = 0.0024938 k( 111) = ( 0.3769231 0.3769231 -0.0000000), wk = 0.0024938 k( 112) = ( 0.3692308 0.3692308 -0.0000000), wk = 0.0024938 k( 113) = ( 0.3615385 0.3615385 -0.0000000), wk = 0.0024938 k( 114) = ( 0.3538462 0.3538461 -0.0000000), wk = 0.0024938 k( 115) = ( 0.3461538 0.3461538 -0.0000000), wk = 0.0024938 k( 116) = ( 0.3384615 0.3384615 -0.0000000), wk = 0.0024938 k( 117) = ( 0.3307692 0.3307692 -0.0000000), wk = 0.0024938 k( 118) = ( 0.3230769 0.3230769 -0.0000000), wk = 0.0024938 k( 119) = ( 0.3153846 0.3153846 -0.0000000), wk = 0.0024938 k( 120) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0024938 k( 121) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0024938 k( 122) = ( 0.2923077 0.2923077 -0.0000000), wk = 0.0024938 k( 123) = ( 0.2846154 0.2846154 -0.0000000), wk = 0.0024938 k( 124) = ( 0.2769231 0.2769231 -0.0000000), wk = 0.0024938 k( 125) = ( 0.2692308 0.2692308 -0.0000000), wk = 0.0024938 k( 126) = ( 0.2615385 0.2615385 -0.0000000), wk = 0.0024938 k( 127) = ( 0.2538461 0.2538461 -0.0000000), wk = 0.0024938 k( 128) = ( 0.2461539 0.2461538 -0.0000000), wk = 0.0024938 k( 129) = ( 0.2384615 0.2384615 -0.0000000), wk = 0.0024938 k( 130) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0024938 k( 131) = ( 0.2230769 0.2230769 -0.0000000), wk = 0.0024938 k( 132) = ( 0.2153846 0.2153846 -0.0000000), wk = 0.0024938 k( 133) = ( 0.2076923 0.2076923 -0.0000000), wk = 0.0024938 k( 134) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0024938 k( 135) = ( 0.1923077 0.1923077 -0.0000000), wk = 0.0024938 k( 136) = ( 0.1846154 0.1846154 -0.0000000), wk = 0.0024938 k( 137) = ( 0.1769231 0.1769231 -0.0000000), wk = 0.0024938 k( 138) = ( 0.1692308 0.1692308 -0.0000000), wk = 0.0024938 k( 139) = ( 0.1615385 0.1615385 -0.0000000), wk = 0.0024938 k( 140) = ( 0.1538461 0.1538461 -0.0000000), wk = 0.0024938 k( 141) = ( 0.1461539 0.1461538 -0.0000000), wk = 0.0024938 k( 142) = ( 0.1384615 0.1384615 -0.0000000), wk = 0.0024938 k( 143) = ( 0.1307692 0.1307692 -0.0000000), wk = 0.0024938 k( 144) = ( 0.1230769 0.1230769 -0.0000000), wk = 0.0024938 k( 145) = ( 0.1153846 0.1153846 -0.0000000), wk = 0.0024938 k( 146) = ( 0.1076923 0.1076923 -0.0000000), wk = 0.0024938 k( 147) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0024938 k( 148) = ( 0.0923077 0.0923077 -0.0000000), wk = 0.0024938 k( 149) = ( 0.0846154 0.0846154 -0.0000000), wk = 0.0024938 k( 150) = ( 0.0769231 0.0769231 -0.0000000), wk = 0.0024938 k( 151) = ( 0.0692308 0.0692308 -0.0000000), wk = 0.0024938 k( 152) = ( 0.0615385 0.0615385 -0.0000000), wk = 0.0024938 k( 153) = ( 0.0538462 0.0538461 -0.0000000), wk = 0.0024938 k( 154) = ( 0.0461539 0.0461538 -0.0000000), wk = 0.0024938 k( 155) = ( 0.0384615 0.0384615 -0.0000000), wk = 0.0024938 k( 156) = ( 0.0307692 0.0307692 -0.0000000), wk = 0.0024938 k( 157) = ( 0.0230769 0.0230769 -0.0000000), wk = 0.0024938 k( 158) = ( 0.0153846 0.0153846 -0.0000000), wk = 0.0024938 k( 159) = ( 0.0076923 0.0076923 -0.0000000), wk = 0.0024938 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024938 k( 161) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024938 k( 162) = ( 0.0000000 0.0000000 0.0109395), wk = 0.0024938 k( 163) = ( 0.0000000 0.0000000 0.0218789), wk = 0.0024938 k( 164) = ( 0.0000000 0.0000000 0.0328184), wk = 0.0024938 k( 165) = ( 0.0000000 0.0000000 0.0437579), wk = 0.0024938 k( 166) = ( 0.0000000 0.0000000 0.0546974), wk = 0.0024938 k( 167) = ( 0.0000000 0.0000000 0.0656368), wk = 0.0024938 k( 168) = ( 0.0000000 0.0000000 0.0765763), wk = 0.0024938 k( 169) = ( 0.0000000 0.0000000 0.0875158), wk = 0.0024938 k( 170) = ( 0.0000000 0.0000000 0.0984552), wk = 0.0024938 k( 171) = ( 0.0000000 0.0000000 0.1093947), wk = 0.0024938 k( 172) = ( 0.0000000 0.0000000 0.1203342), wk = 0.0024938 k( 173) = ( 0.0000000 0.0000000 0.1312736), wk = 0.0024938 k( 174) = ( 0.0000000 0.0000000 0.1422131), wk = 0.0024938 k( 175) = ( 0.0000000 0.0000000 0.1531526), wk = 0.0024938 k( 176) = ( 0.0000000 0.0000000 0.1640921), wk = 0.0024938 k( 177) = ( 0.0000000 0.0000000 0.1750315), wk = 0.0024938 k( 178) = ( 0.0000000 0.0000000 0.1859710), wk = 0.0024938 k( 179) = ( 0.0000000 0.0000000 0.1969105), wk = 0.0024938 k( 180) = ( 0.0000000 0.0000000 0.2078499), wk = 0.0024938 k( 181) = ( 0.0000000 0.0000000 0.2187894), wk = 0.0024938 k( 182) = ( 0.0000000 0.0000000 0.2297289), wk = 0.0024938 k( 183) = ( 0.0000000 0.0000000 0.2406683), wk = 0.0024938 k( 184) = ( 0.0000000 0.0000000 0.2516078), wk = 0.0024938 k( 185) = ( 0.0000000 0.0000000 0.2625473), wk = 0.0024938 k( 186) = ( 0.0000000 0.0000000 0.2734868), wk = 0.0024938 k( 187) = ( 0.0000000 0.0000000 0.2844262), wk = 0.0024938 k( 188) = ( 0.0000000 0.0000000 0.2844262), wk = 0.0024938 k( 189) = ( 0.0000000 0.0108696 0.2844262), wk = 0.0024938 k( 190) = ( 0.0000000 0.0217391 0.2844262), wk = 0.0024938 k( 191) = ( 0.0000000 0.0326087 0.2844262), wk = 0.0024938 k( 192) = ( 0.0000000 0.0434783 0.2844262), wk = 0.0024938 k( 193) = ( 0.0000000 0.0543478 0.2844262), wk = 0.0024938 k( 194) = ( 0.0000000 0.0652174 0.2844262), wk = 0.0024938 k( 195) = ( 0.0000000 0.0760870 0.2844262), wk = 0.0024938 k( 196) = ( 0.0000000 0.0869565 0.2844262), wk = 0.0024938 k( 197) = ( 0.0000000 0.0978261 0.2844262), wk = 0.0024938 k( 198) = ( 0.0000000 0.1086957 0.2844262), wk = 0.0024938 k( 199) = ( 0.0000000 0.1195652 0.2844262), wk = 0.0024938 k( 200) = ( 0.0000000 0.1304348 0.2844262), wk = 0.0024938 k( 201) = ( 0.0000000 0.1413043 0.2844262), wk = 0.0024938 k( 202) = ( 0.0000000 0.1521739 0.2844262), wk = 0.0024938 k( 203) = ( 0.0000000 0.1630435 0.2844262), wk = 0.0024938 k( 204) = ( 0.0000000 0.1739130 0.2844262), wk = 0.0024938 k( 205) = ( 0.0000000 0.1847826 0.2844262), wk = 0.0024938 k( 206) = ( 0.0000000 0.1956522 0.2844262), wk = 0.0024938 k( 207) = ( 0.0000000 0.2065217 0.2844262), wk = 0.0024938 k( 208) = ( 0.0000000 0.2173913 0.2844262), wk = 0.0024938 k( 209) = ( 0.0000000 0.2282609 0.2844262), wk = 0.0024938 k( 210) = ( 0.0000000 0.2391304 0.2844262), wk = 0.0024938 k( 211) = ( 0.0000000 0.2500000 0.2844262), wk = 0.0024938 k( 212) = ( 0.0000000 0.2608696 0.2844262), wk = 0.0024938 k( 213) = ( 0.0000000 0.2717391 0.2844262), wk = 0.0024938 k( 214) = ( 0.0000000 0.2826087 0.2844262), wk = 0.0024938 k( 215) = ( 0.0000000 0.2934783 0.2844262), wk = 0.0024938 k( 216) = ( 0.0000000 0.3043478 0.2844262), wk = 0.0024938 k( 217) = ( 0.0000000 0.3152174 0.2844262), wk = 0.0024938 k( 218) = ( 0.0000000 0.3260870 0.2844262), wk = 0.0024938 k( 219) = ( 0.0000000 0.3369565 0.2844262), wk = 0.0024938 k( 220) = ( 0.0000000 0.3478261 0.2844262), wk = 0.0024938 k( 221) = ( 0.0000000 0.3586956 0.2844262), wk = 0.0024938 k( 222) = ( 0.0000000 0.3695652 0.2844262), wk = 0.0024938 k( 223) = ( 0.0000000 0.3804348 0.2844262), wk = 0.0024938 k( 224) = ( 0.0000000 0.3913044 0.2844262), wk = 0.0024938 k( 225) = ( 0.0000000 0.4021739 0.2844262), wk = 0.0024938 k( 226) = ( 0.0000000 0.4130435 0.2844262), wk = 0.0024938 k( 227) = ( 0.0000000 0.4239130 0.2844262), wk = 0.0024938 k( 228) = ( 0.0000000 0.4347826 0.2844262), wk = 0.0024938 k( 229) = ( 0.0000000 0.4456522 0.2844262), wk = 0.0024938 k( 230) = ( 0.0000000 0.4565217 0.2844262), wk = 0.0024938 k( 231) = ( 0.0000000 0.4673913 0.2844262), wk = 0.0024938 k( 232) = ( 0.0000000 0.4782609 0.2844262), wk = 0.0024938 k( 233) = ( 0.0000000 0.4891304 0.2844262), wk = 0.0024938 k( 234) = ( 0.0000000 0.5000000 0.2844262), wk = 0.0024938 k( 235) = ( 0.0000000 0.5000000 0.2844262), wk = 0.0024938 k( 236) = ( 0.0108696 0.5000000 0.2844262), wk = 0.0024938 k( 237) = ( 0.0217391 0.5000000 0.2844262), wk = 0.0024938 k( 238) = ( 0.0326087 0.5000000 0.2844262), wk = 0.0024938 k( 239) = ( 0.0434783 0.5000000 0.2844262), wk = 0.0024938 k( 240) = ( 0.0543478 0.5000000 0.2844262), wk = 0.0024938 k( 241) = ( 0.0652174 0.5000000 0.2844262), wk = 0.0024938 k( 242) = ( 0.0760870 0.5000000 0.2844262), wk = 0.0024938 k( 243) = ( 0.0869565 0.5000000 0.2844262), wk = 0.0024938 k( 244) = ( 0.0978261 0.5000000 0.2844262), wk = 0.0024938 k( 245) = ( 0.1086957 0.5000000 0.2844262), wk = 0.0024938 k( 246) = ( 0.1195652 0.5000000 0.2844262), wk = 0.0024938 k( 247) = ( 0.1304348 0.5000000 0.2844262), wk = 0.0024938 k( 248) = ( 0.1413043 0.5000000 0.2844262), wk = 0.0024938 k( 249) = ( 0.1521739 0.5000000 0.2844262), wk = 0.0024938 k( 250) = ( 0.1630435 0.5000000 0.2844262), wk = 0.0024938 k( 251) = ( 0.1739130 0.5000000 0.2844262), wk = 0.0024938 k( 252) = ( 0.1847826 0.5000000 0.2844262), wk = 0.0024938 k( 253) = ( 0.1956522 0.5000000 0.2844262), wk = 0.0024938 k( 254) = ( 0.2065217 0.5000000 0.2844262), wk = 0.0024938 k( 255) = ( 0.2173913 0.5000000 0.2844262), wk = 0.0024938 k( 256) = ( 0.2282609 0.5000000 0.2844262), wk = 0.0024938 k( 257) = ( 0.2391304 0.5000000 0.2844262), wk = 0.0024938 k( 258) = ( 0.2500000 0.5000000 0.2844262), wk = 0.0024938 k( 259) = ( 0.2608696 0.5000000 0.2844262), wk = 0.0024938 k( 260) = ( 0.2717391 0.5000000 0.2844262), wk = 0.0024938 k( 261) = ( 0.2826087 0.5000000 0.2844262), wk = 0.0024938 k( 262) = ( 0.2934783 0.5000000 0.2844262), wk = 0.0024938 k( 263) = ( 0.3043478 0.5000000 0.2844262), wk = 0.0024938 k( 264) = ( 0.3152174 0.5000000 0.2844262), wk = 0.0024938 k( 265) = ( 0.3260870 0.5000000 0.2844262), wk = 0.0024938 k( 266) = ( 0.3369565 0.5000000 0.2844262), wk = 0.0024938 k( 267) = ( 0.3478261 0.5000000 0.2844262), wk = 0.0024938 k( 268) = ( 0.3586956 0.5000000 0.2844262), wk = 0.0024938 k( 269) = ( 0.3695652 0.5000000 0.2844262), wk = 0.0024938 k( 270) = ( 0.3804348 0.5000000 0.2844262), wk = 0.0024938 k( 271) = ( 0.3913044 0.5000000 0.2844262), wk = 0.0024938 k( 272) = ( 0.4021739 0.5000000 0.2844262), wk = 0.0024938 k( 273) = ( 0.4130435 0.5000000 0.2844262), wk = 0.0024938 k( 274) = ( 0.4239130 0.5000000 0.2844262), wk = 0.0024938 k( 275) = ( 0.4347826 0.5000000 0.2844262), wk = 0.0024938 k( 276) = ( 0.4456522 0.5000000 0.2844262), wk = 0.0024938 k( 277) = ( 0.4565217 0.5000000 0.2844262), wk = 0.0024938 k( 278) = ( 0.4673913 0.5000000 0.2844262), wk = 0.0024938 k( 279) = ( 0.4782609 0.5000000 0.2844262), wk = 0.0024938 k( 280) = ( 0.4891304 0.5000000 0.2844262), wk = 0.0024938 k( 281) = ( 0.5000000 0.5000000 0.2844262), wk = 0.0024938 k( 282) = ( 0.5000000 0.5000000 0.2844262), wk = 0.0024938 k( 283) = ( 0.4923077 0.4923077 0.2844262), wk = 0.0024938 k( 284) = ( 0.4846154 0.4846154 0.2844262), wk = 0.0024938 k( 285) = ( 0.4769231 0.4769231 0.2844262), wk = 0.0024938 k( 286) = ( 0.4692308 0.4692308 0.2844262), wk = 0.0024938 k( 287) = ( 0.4615385 0.4615385 0.2844262), wk = 0.0024938 k( 288) = ( 0.4538462 0.4538461 0.2844262), wk = 0.0024938 k( 289) = ( 0.4461539 0.4461538 0.2844262), wk = 0.0024938 k( 290) = ( 0.4384615 0.4384615 0.2844262), wk = 0.0024938 k( 291) = ( 0.4307692 0.4307692 0.2844262), wk = 0.0024938 k( 292) = ( 0.4230769 0.4230769 0.2844262), wk = 0.0024938 k( 293) = ( 0.4153846 0.4153846 0.2844262), wk = 0.0024938 k( 294) = ( 0.4076923 0.4076923 0.2844262), wk = 0.0024938 k( 295) = ( 0.4000000 0.4000000 0.2844262), wk = 0.0024938 k( 296) = ( 0.3923077 0.3923077 0.2844262), wk = 0.0024938 k( 297) = ( 0.3846154 0.3846154 0.2844262), wk = 0.0024938 k( 298) = ( 0.3769231 0.3769231 0.2844262), wk = 0.0024938 k( 299) = ( 0.3692308 0.3692308 0.2844262), wk = 0.0024938 k( 300) = ( 0.3615385 0.3615385 0.2844262), wk = 0.0024938 k( 301) = ( 0.3538462 0.3538461 0.2844262), wk = 0.0024938 k( 302) = ( 0.3461538 0.3461538 0.2844262), wk = 0.0024938 k( 303) = ( 0.3384615 0.3384615 0.2844262), wk = 0.0024938 k( 304) = ( 0.3307692 0.3307692 0.2844262), wk = 0.0024938 k( 305) = ( 0.3230769 0.3230769 0.2844262), wk = 0.0024938 k( 306) = ( 0.3153846 0.3153846 0.2844262), wk = 0.0024938 k( 307) = ( 0.3076923 0.3076923 0.2844262), wk = 0.0024938 k( 308) = ( 0.3000000 0.3000000 0.2844262), wk = 0.0024938 k( 309) = ( 0.2923077 0.2923077 0.2844262), wk = 0.0024938 k( 310) = ( 0.2846154 0.2846154 0.2844262), wk = 0.0024938 k( 311) = ( 0.2769231 0.2769231 0.2844262), wk = 0.0024938 k( 312) = ( 0.2692308 0.2692308 0.2844262), wk = 0.0024938 k( 313) = ( 0.2615385 0.2615385 0.2844262), wk = 0.0024938 k( 314) = ( 0.2538461 0.2538461 0.2844262), wk = 0.0024938 k( 315) = ( 0.2461539 0.2461538 0.2844262), wk = 0.0024938 k( 316) = ( 0.2384615 0.2384615 0.2844262), wk = 0.0024938 k( 317) = ( 0.2307692 0.2307692 0.2844262), wk = 0.0024938 k( 318) = ( 0.2230769 0.2230769 0.2844262), wk = 0.0024938 k( 319) = ( 0.2153846 0.2153846 0.2844262), wk = 0.0024938 k( 320) = ( 0.2076923 0.2076923 0.2844262), wk = 0.0024938 k( 321) = ( 0.2000000 0.2000000 0.2844262), wk = 0.0024938 k( 322) = ( 0.1923077 0.1923077 0.2844262), wk = 0.0024938 k( 323) = ( 0.1846154 0.1846154 0.2844262), wk = 0.0024938 k( 324) = ( 0.1769231 0.1769231 0.2844262), wk = 0.0024938 k( 325) = ( 0.1692308 0.1692308 0.2844262), wk = 0.0024938 k( 326) = ( 0.1615385 0.1615385 0.2844262), wk = 0.0024938 k( 327) = ( 0.1538461 0.1538461 0.2844262), wk = 0.0024938 k( 328) = ( 0.1461539 0.1461538 0.2844262), wk = 0.0024938 k( 329) = ( 0.1384615 0.1384615 0.2844262), wk = 0.0024938 k( 330) = ( 0.1307692 0.1307692 0.2844262), wk = 0.0024938 k( 331) = ( 0.1230769 0.1230769 0.2844262), wk = 0.0024938 k( 332) = ( 0.1153846 0.1153846 0.2844262), wk = 0.0024938 k( 333) = ( 0.1076923 0.1076923 0.2844262), wk = 0.0024938 k( 334) = ( 0.1000000 0.1000000 0.2844262), wk = 0.0024938 k( 335) = ( 0.0923077 0.0923077 0.2844262), wk = 0.0024938 k( 336) = ( 0.0846154 0.0846154 0.2844262), wk = 0.0024938 k( 337) = ( 0.0769231 0.0769231 0.2844262), wk = 0.0024938 k( 338) = ( 0.0692308 0.0692308 0.2844262), wk = 0.0024938 k( 339) = ( 0.0615385 0.0615385 0.2844262), wk = 0.0024938 k( 340) = ( 0.0538462 0.0538461 0.2844262), wk = 0.0024938 k( 341) = ( 0.0461539 0.0461538 0.2844262), wk = 0.0024938 k( 342) = ( 0.0384615 0.0384615 0.2844262), wk = 0.0024938 k( 343) = ( 0.0307692 0.0307692 0.2844262), wk = 0.0024938 k( 344) = ( 0.0230769 0.0230769 0.2844262), wk = 0.0024938 k( 345) = ( 0.0153846 0.0153846 0.2844262), wk = 0.0024938 k( 346) = ( 0.0076923 0.0076923 0.2844262), wk = 0.0024938 k( 347) = ( 0.0000000 0.0000000 0.2844262), wk = 0.0024938 k( 348) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024938 k( 349) = ( 0.0000000 0.5000000 0.0109395), wk = 0.0024938 k( 350) = ( 0.0000000 0.5000000 0.0218789), wk = 0.0024938 k( 351) = ( 0.0000000 0.5000000 0.0328184), wk = 0.0024938 k( 352) = ( 0.0000000 0.5000000 0.0437579), wk = 0.0024938 k( 353) = ( 0.0000000 0.5000000 0.0546974), wk = 0.0024938 k( 354) = ( 0.0000000 0.5000000 0.0656368), wk = 0.0024938 k( 355) = ( 0.0000000 0.5000000 0.0765763), wk = 0.0024938 k( 356) = ( 0.0000000 0.5000000 0.0875158), wk = 0.0024938 k( 357) = ( 0.0000000 0.5000000 0.0984552), wk = 0.0024938 k( 358) = ( 0.0000000 0.5000000 0.1093947), wk = 0.0024938 k( 359) = ( 0.0000000 0.5000000 0.1203342), wk = 0.0024938 k( 360) = ( 0.0000000 0.5000000 0.1312736), wk = 0.0024938 k( 361) = ( 0.0000000 0.5000000 0.1422131), wk = 0.0024938 k( 362) = ( 0.0000000 0.5000000 0.1531526), wk = 0.0024938 k( 363) = ( 0.0000000 0.5000000 0.1640921), wk = 0.0024938 k( 364) = ( 0.0000000 0.5000000 0.1750315), wk = 0.0024938 k( 365) = ( 0.0000000 0.5000000 0.1859710), wk = 0.0024938 k( 366) = ( 0.0000000 0.5000000 0.1969105), wk = 0.0024938 k( 367) = ( 0.0000000 0.5000000 0.2078499), wk = 0.0024938 k( 368) = ( 0.0000000 0.5000000 0.2187894), wk = 0.0024938 k( 369) = ( 0.0000000 0.5000000 0.2297289), wk = 0.0024938 k( 370) = ( 0.0000000 0.5000000 0.2406683), wk = 0.0024938 k( 371) = ( 0.0000000 0.5000000 0.2516078), wk = 0.0024938 k( 372) = ( 0.0000000 0.5000000 0.2625473), wk = 0.0024938 k( 373) = ( 0.0000000 0.5000000 0.2734868), wk = 0.0024938 k( 374) = ( 0.0000000 0.5000000 0.2844262), wk = 0.0024938 k( 375) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024938 k( 376) = ( 0.5000000 0.5000000 0.0109395), wk = 0.0024938 k( 377) = ( 0.5000000 0.5000000 0.0218789), wk = 0.0024938 k( 378) = ( 0.5000000 0.5000000 0.0328184), wk = 0.0024938 k( 379) = ( 0.5000000 0.5000000 0.0437579), wk = 0.0024938 k( 380) = ( 0.5000000 0.5000000 0.0546974), wk = 0.0024938 k( 381) = ( 0.5000000 0.5000000 0.0656368), wk = 0.0024938 k( 382) = ( 0.5000000 0.5000000 0.0765763), wk = 0.0024938 k( 383) = ( 0.5000000 0.5000000 0.0875158), wk = 0.0024938 k( 384) = ( 0.5000000 0.5000000 0.0984552), wk = 0.0024938 k( 385) = ( 0.5000000 0.5000000 0.1093947), wk = 0.0024938 k( 386) = ( 0.5000000 0.5000000 0.1203342), wk = 0.0024938 k( 387) = ( 0.5000000 0.5000000 0.1312736), wk = 0.0024938 k( 388) = ( 0.5000000 0.5000000 0.1422131), wk = 0.0024938 k( 389) = ( 0.5000000 0.5000000 0.1531526), wk = 0.0024938 k( 390) = ( 0.5000000 0.5000000 0.1640921), wk = 0.0024938 k( 391) = ( 0.5000000 0.5000000 0.1750315), wk = 0.0024938 k( 392) = ( 0.5000000 0.5000000 0.1859710), wk = 0.0024938 k( 393) = ( 0.5000000 0.5000000 0.1969105), wk = 0.0024938 k( 394) = ( 0.5000000 0.5000000 0.2078499), wk = 0.0024938 k( 395) = ( 0.5000000 0.5000000 0.2187894), wk = 0.0024938 k( 396) = ( 0.5000000 0.5000000 0.2297289), wk = 0.0024938 k( 397) = ( 0.5000000 0.5000000 0.2406683), wk = 0.0024938 k( 398) = ( 0.5000000 0.5000000 0.2516078), wk = 0.0024938 k( 399) = ( 0.5000000 0.5000000 0.2625473), wk = 0.0024938 k( 400) = ( 0.5000000 0.5000000 0.2734868), wk = 0.0024938 k( 401) = ( 0.5000000 0.5000000 0.2844262), wk = 0.0024938 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024938 k( 2) = ( 0.0000000 0.0108696 -0.0000000), wk = 0.0024938 k( 3) = ( 0.0000000 0.0217391 0.0000000), wk = 0.0024938 k( 4) = ( 0.0000000 0.0326087 -0.0000000), wk = 0.0024938 k( 5) = ( 0.0000000 0.0434783 0.0000000), wk = 0.0024938 k( 6) = ( 0.0000000 0.0543478 0.0000000), wk = 0.0024938 k( 7) = ( 0.0000000 0.0652174 -0.0000000), wk = 0.0024938 k( 8) = ( 0.0000000 0.0760870 0.0000000), wk = 0.0024938 k( 9) = ( 0.0000000 0.0869565 0.0000000), wk = 0.0024938 k( 10) = ( 0.0000000 0.0978261 -0.0000000), wk = 0.0024938 k( 11) = ( 0.0000000 0.1086957 0.0000000), wk = 0.0024938 k( 12) = ( 0.0000000 0.1195652 0.0000000), wk = 0.0024938 k( 13) = ( 0.0000000 0.1304348 -0.0000000), wk = 0.0024938 k( 14) = ( 0.0000000 0.1413043 0.0000000), wk = 0.0024938 k( 15) = ( 0.0000000 0.1521739 -0.0000000), wk = 0.0024938 k( 16) = ( 0.0000000 0.1630435 0.0000000), wk = 0.0024938 k( 17) = ( 0.0000000 0.1739130 0.0000000), wk = 0.0024938 k( 18) = ( 0.0000000 0.1847826 -0.0000000), wk = 0.0024938 k( 19) = ( 0.0000000 0.1956522 0.0000000), wk = 0.0024938 k( 20) = ( 0.0000000 0.2065217 0.0000000), wk = 0.0024938 k( 21) = ( 0.0000000 0.2173913 0.0000000), wk = 0.0024938 k( 22) = ( 0.0000000 0.2282609 -0.0000000), wk = 0.0024938 k( 23) = ( 0.0000000 0.2391304 -0.0000000), wk = 0.0024938 k( 24) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0024938 k( 25) = ( 0.0000000 0.2608696 0.0000000), wk = 0.0024938 k( 26) = ( 0.0000000 0.2717391 0.0000000), wk = 0.0024938 k( 27) = ( 0.0000000 0.2826087 0.0000000), wk = 0.0024938 k( 28) = ( 0.0000000 0.2934783 0.0000000), wk = 0.0024938 k( 29) = ( 0.0000000 0.3043478 0.0000000), wk = 0.0024938 k( 30) = ( 0.0000000 0.3152174 0.0000000), wk = 0.0024938 k( 31) = ( 0.0000000 0.3260870 0.0000000), wk = 0.0024938 k( 32) = ( 0.0000000 0.3369565 -0.0000000), wk = 0.0024938 k( 33) = ( 0.0000000 0.3478261 -0.0000000), wk = 0.0024938 k( 34) = ( 0.0000000 0.3586956 0.0000000), wk = 0.0024938 k( 35) = ( 0.0000000 0.3695652 -0.0000000), wk = 0.0024938 k( 36) = ( 0.0000000 0.3804348 -0.0000000), wk = 0.0024938 k( 37) = ( 0.0000000 0.3913044 0.0000000), wk = 0.0024938 k( 38) = ( 0.0000000 0.4021739 -0.0000000), wk = 0.0024938 k( 39) = ( 0.0000000 0.4130435 0.0000000), wk = 0.0024938 k( 40) = ( 0.0000000 0.4239130 0.0000000), wk = 0.0024938 k( 41) = ( 0.0000000 0.4347826 0.0000000), wk = 0.0024938 k( 42) = ( 0.0000000 0.4456522 -0.0000000), wk = 0.0024938 k( 43) = ( 0.0000000 0.4565217 -0.0000000), wk = 0.0024938 k( 44) = ( 0.0000000 0.4673913 0.0000000), wk = 0.0024938 k( 45) = ( 0.0000000 0.4782609 0.0000000), wk = 0.0024938 k( 46) = ( 0.0000000 0.4891304 -0.0000000), wk = 0.0024938 k( 47) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0024938 k( 48) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0024938 k( 49) = ( 0.0108696 0.5000000 0.0000000), wk = 0.0024938 k( 50) = ( 0.0217391 0.5000000 -0.0000000), wk = 0.0024938 k( 51) = ( 0.0326087 0.5000000 -0.0000000), wk = 0.0024938 k( 52) = ( 0.0434783 0.5000000 0.0000000), wk = 0.0024938 k( 53) = ( 0.0543478 0.5000000 -0.0000000), wk = 0.0024938 k( 54) = ( 0.0652174 0.5000000 0.0000000), wk = 0.0024938 k( 55) = ( 0.0760870 0.5000000 -0.0000000), wk = 0.0024938 k( 56) = ( 0.0869565 0.5000000 0.0000000), wk = 0.0024938 k( 57) = ( 0.0978261 0.5000000 0.0000000), wk = 0.0024938 k( 58) = ( 0.1086957 0.5000000 0.0000000), wk = 0.0024938 k( 59) = ( 0.1195652 0.5000000 -0.0000000), wk = 0.0024938 k( 60) = ( 0.1304348 0.5000000 0.0000000), wk = 0.0024938 k( 61) = ( 0.1413043 0.5000000 -0.0000000), wk = 0.0024938 k( 62) = ( 0.1521739 0.5000000 -0.0000000), wk = 0.0024938 k( 63) = ( 0.1630435 0.5000000 0.0000000), wk = 0.0024938 k( 64) = ( 0.1739130 0.5000000 -0.0000000), wk = 0.0024938 k( 65) = ( 0.1847826 0.5000000 0.0000000), wk = 0.0024938 k( 66) = ( 0.1956522 0.5000000 0.0000000), wk = 0.0024938 k( 67) = ( 0.2065217 0.5000000 0.0000000), wk = 0.0024938 k( 68) = ( 0.2173913 0.5000000 0.0000000), wk = 0.0024938 k( 69) = ( 0.2282609 0.5000000 0.0000000), wk = 0.0024938 k( 70) = ( 0.2391304 0.5000000 0.0000000), wk = 0.0024938 k( 71) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0024938 k( 72) = ( 0.2608696 0.5000000 0.0000000), wk = 0.0024938 k( 73) = ( 0.2717391 0.5000000 -0.0000000), wk = 0.0024938 k( 74) = ( 0.2826087 0.5000000 -0.0000000), wk = 0.0024938 k( 75) = ( 0.2934783 0.5000000 0.0000000), wk = 0.0024938 k( 76) = ( 0.3043478 0.5000000 -0.0000000), wk = 0.0024938 k( 77) = ( 0.3152174 0.5000000 0.0000000), wk = 0.0024938 k( 78) = ( 0.3260870 0.5000000 -0.0000000), wk = 0.0024938 k( 79) = ( 0.3369565 0.5000000 -0.0000000), wk = 0.0024938 k( 80) = ( 0.3478261 0.5000000 -0.0000000), wk = 0.0024938 k( 81) = ( 0.3586956 0.5000000 -0.0000000), wk = 0.0024938 k( 82) = ( 0.3695652 0.5000000 -0.0000000), wk = 0.0024938 k( 83) = ( 0.3804348 0.5000000 -0.0000000), wk = 0.0024938 k( 84) = ( 0.3913044 0.5000000 -0.0000000), wk = 0.0024938 k( 85) = ( 0.4021739 0.5000000 -0.0000000), wk = 0.0024938 k( 86) = ( 0.4130435 0.5000000 0.0000000), wk = 0.0024938 k( 87) = ( 0.4239130 0.5000000 -0.0000000), wk = 0.0024938 k( 88) = ( 0.4347826 0.5000000 0.0000000), wk = 0.0024938 k( 89) = ( 0.4456522 0.5000000 0.0000000), wk = 0.0024938 k( 90) = ( 0.4565217 0.5000000 -0.0000000), wk = 0.0024938 k( 91) = ( 0.4673913 0.5000000 0.0000000), wk = 0.0024938 k( 92) = ( 0.4782609 0.5000000 -0.0000000), wk = 0.0024938 k( 93) = ( 0.4891304 0.5000000 -0.0000000), wk = 0.0024938 k( 94) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024938 k( 95) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024938 k( 96) = ( 0.4923077 0.4923077 0.0000000), wk = 0.0024938 k( 97) = ( 0.4846154 0.4846154 0.0000000), wk = 0.0024938 k( 98) = ( 0.4769231 0.4769231 0.0000000), wk = 0.0024938 k( 99) = ( 0.4692308 0.4692308 -0.0000000), wk = 0.0024938 k( 100) = ( 0.4615385 0.4615385 -0.0000000), wk = 0.0024938 k( 101) = ( 0.4538462 0.4538462 -0.0000000), wk = 0.0024938 k( 102) = ( 0.4461539 0.4461539 0.0000000), wk = 0.0024938 k( 103) = ( 0.4384615 0.4384615 0.0000000), wk = 0.0024938 k( 104) = ( 0.4307692 0.4307692 -0.0000000), wk = 0.0024938 k( 105) = ( 0.4230769 0.4230769 0.0000000), wk = 0.0024938 k( 106) = ( 0.4153846 0.4153846 -0.0000000), wk = 0.0024938 k( 107) = ( 0.4076923 0.4076923 -0.0000000), wk = 0.0024938 k( 108) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0024938 k( 109) = ( 0.3923077 0.3923077 -0.0000000), wk = 0.0024938 k( 110) = ( 0.3846154 0.3846154 0.0000000), wk = 0.0024938 k( 111) = ( 0.3769231 0.3769231 0.0000000), wk = 0.0024938 k( 112) = ( 0.3692308 0.3692308 -0.0000000), wk = 0.0024938 k( 113) = ( 0.3615385 0.3615385 -0.0000000), wk = 0.0024938 k( 114) = ( 0.3538462 0.3538462 -0.0000000), wk = 0.0024938 k( 115) = ( 0.3461538 0.3461538 0.0000000), wk = 0.0024938 k( 116) = ( 0.3384615 0.3384615 -0.0000000), wk = 0.0024938 k( 117) = ( 0.3307692 0.3307692 -0.0000000), wk = 0.0024938 k( 118) = ( 0.3230769 0.3230769 -0.0000000), wk = 0.0024938 k( 119) = ( 0.3153846 0.3153846 -0.0000000), wk = 0.0024938 k( 120) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0024938 k( 121) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0024938 k( 122) = ( 0.2923077 0.2923077 0.0000000), wk = 0.0024938 k( 123) = ( 0.2846154 0.2846154 -0.0000000), wk = 0.0024938 k( 124) = ( 0.2769231 0.2769231 0.0000000), wk = 0.0024938 k( 125) = ( 0.2692308 0.2692308 0.0000000), wk = 0.0024938 k( 126) = ( 0.2615385 0.2615385 0.0000000), wk = 0.0024938 k( 127) = ( 0.2538461 0.2538461 0.0000000), wk = 0.0024938 k( 128) = ( 0.2461539 0.2461539 -0.0000000), wk = 0.0024938 k( 129) = ( 0.2384615 0.2384615 0.0000000), wk = 0.0024938 k( 130) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0024938 k( 131) = ( 0.2230769 0.2230769 -0.0000000), wk = 0.0024938 k( 132) = ( 0.2153846 0.2153846 0.0000000), wk = 0.0024938 k( 133) = ( 0.2076923 0.2076923 -0.0000000), wk = 0.0024938 k( 134) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0024938 k( 135) = ( 0.1923077 0.1923077 0.0000000), wk = 0.0024938 k( 136) = ( 0.1846154 0.1846154 -0.0000000), wk = 0.0024938 k( 137) = ( 0.1769231 0.1769231 0.0000000), wk = 0.0024938 k( 138) = ( 0.1692308 0.1692308 -0.0000000), wk = 0.0024938 k( 139) = ( 0.1615385 0.1615385 -0.0000000), wk = 0.0024938 k( 140) = ( 0.1538461 0.1538461 0.0000000), wk = 0.0024938 k( 141) = ( 0.1461539 0.1461539 -0.0000000), wk = 0.0024938 k( 142) = ( 0.1384615 0.1384615 0.0000000), wk = 0.0024938 k( 143) = ( 0.1307692 0.1307692 0.0000000), wk = 0.0024938 k( 144) = ( 0.1230769 0.1230769 0.0000000), wk = 0.0024938 k( 145) = ( 0.1153846 0.1153846 -0.0000000), wk = 0.0024938 k( 146) = ( 0.1076923 0.1076923 0.0000000), wk = 0.0024938 k( 147) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0024938 k( 148) = ( 0.0923077 0.0923077 -0.0000000), wk = 0.0024938 k( 149) = ( 0.0846154 0.0846154 -0.0000000), wk = 0.0024938 k( 150) = ( 0.0769231 0.0769231 0.0000000), wk = 0.0024938 k( 151) = ( 0.0692308 0.0692308 0.0000000), wk = 0.0024938 k( 152) = ( 0.0615385 0.0615385 0.0000000), wk = 0.0024938 k( 153) = ( 0.0538462 0.0538462 -0.0000000), wk = 0.0024938 k( 154) = ( 0.0461539 0.0461539 -0.0000000), wk = 0.0024938 k( 155) = ( 0.0384615 0.0384615 0.0000000), wk = 0.0024938 k( 156) = ( 0.0307692 0.0307692 0.0000000), wk = 0.0024938 k( 157) = ( 0.0230769 0.0230769 -0.0000000), wk = 0.0024938 k( 158) = ( 0.0153846 0.0153846 0.0000000), wk = 0.0024938 k( 159) = ( 0.0076923 0.0076923 0.0000000), wk = 0.0024938 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024938 k( 161) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024938 k( 162) = ( 0.0000000 0.0000000 0.0192308), wk = 0.0024938 k( 163) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0024938 k( 164) = ( 0.0000000 0.0000000 0.0576923), wk = 0.0024938 k( 165) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0024938 k( 166) = ( 0.0000000 0.0000000 0.0961538), wk = 0.0024938 k( 167) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0024938 k( 168) = ( 0.0000000 0.0000000 0.1346154), wk = 0.0024938 k( 169) = ( 0.0000000 0.0000000 0.1538461), wk = 0.0024938 k( 170) = ( 0.0000000 0.0000000 0.1730769), wk = 0.0024938 k( 171) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0024938 k( 172) = ( 0.0000000 0.0000000 0.2115385), wk = 0.0024938 k( 173) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0024938 k( 174) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0024938 k( 175) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0024938 k( 176) = ( 0.0000000 0.0000000 0.2884615), wk = 0.0024938 k( 177) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0024938 k( 178) = ( 0.0000000 0.0000000 0.3269231), wk = 0.0024938 k( 179) = ( 0.0000000 0.0000000 0.3461539), wk = 0.0024938 k( 180) = ( 0.0000000 0.0000000 0.3653846), wk = 0.0024938 k( 181) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0024938 k( 182) = ( 0.0000000 0.0000000 0.4038462), wk = 0.0024938 k( 183) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0024938 k( 184) = ( 0.0000000 0.0000000 0.4423077), wk = 0.0024938 k( 185) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0024938 k( 186) = ( 0.0000000 0.0000000 0.4807692), wk = 0.0024938 k( 187) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024938 k( 188) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024938 k( 189) = ( 0.0000000 0.0108696 0.5000000), wk = 0.0024938 k( 190) = ( 0.0000000 0.0217391 0.5000000), wk = 0.0024938 k( 191) = ( 0.0000000 0.0326087 0.5000000), wk = 0.0024938 k( 192) = ( 0.0000000 0.0434783 0.5000000), wk = 0.0024938 k( 193) = ( 0.0000000 0.0543478 0.5000000), wk = 0.0024938 k( 194) = ( 0.0000000 0.0652174 0.5000000), wk = 0.0024938 k( 195) = ( 0.0000000 0.0760870 0.5000000), wk = 0.0024938 k( 196) = ( 0.0000000 0.0869565 0.5000000), wk = 0.0024938 k( 197) = ( 0.0000000 0.0978261 0.5000000), wk = 0.0024938 k( 198) = ( 0.0000000 0.1086957 0.5000000), wk = 0.0024938 k( 199) = ( 0.0000000 0.1195652 0.5000000), wk = 0.0024938 k( 200) = ( 0.0000000 0.1304348 0.5000000), wk = 0.0024938 k( 201) = ( 0.0000000 0.1413043 0.5000000), wk = 0.0024938 k( 202) = ( 0.0000000 0.1521739 0.5000000), wk = 0.0024938 k( 203) = ( 0.0000000 0.1630435 0.5000000), wk = 0.0024938 k( 204) = ( 0.0000000 0.1739130 0.5000000), wk = 0.0024938 k( 205) = ( 0.0000000 0.1847826 0.5000000), wk = 0.0024938 k( 206) = ( 0.0000000 0.1956522 0.5000000), wk = 0.0024938 k( 207) = ( 0.0000000 0.2065217 0.5000000), wk = 0.0024938 k( 208) = ( 0.0000000 0.2173913 0.5000000), wk = 0.0024938 k( 209) = ( 0.0000000 0.2282609 0.5000000), wk = 0.0024938 k( 210) = ( 0.0000000 0.2391304 0.5000000), wk = 0.0024938 k( 211) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0024938 k( 212) = ( 0.0000000 0.2608696 0.5000000), wk = 0.0024938 k( 213) = ( 0.0000000 0.2717391 0.5000000), wk = 0.0024938 k( 214) = ( 0.0000000 0.2826087 0.5000000), wk = 0.0024938 k( 215) = ( 0.0000000 0.2934783 0.5000000), wk = 0.0024938 k( 216) = ( 0.0000000 0.3043478 0.5000000), wk = 0.0024938 k( 217) = ( 0.0000000 0.3152174 0.5000000), wk = 0.0024938 k( 218) = ( 0.0000000 0.3260870 0.5000000), wk = 0.0024938 k( 219) = ( 0.0000000 0.3369565 0.5000000), wk = 0.0024938 k( 220) = ( 0.0000000 0.3478261 0.5000000), wk = 0.0024938 k( 221) = ( 0.0000000 0.3586956 0.5000000), wk = 0.0024938 k( 222) = ( 0.0000000 0.3695652 0.5000000), wk = 0.0024938 k( 223) = ( 0.0000000 0.3804348 0.5000000), wk = 0.0024938 k( 224) = ( 0.0000000 0.3913044 0.5000000), wk = 0.0024938 k( 225) = ( 0.0000000 0.4021739 0.5000000), wk = 0.0024938 k( 226) = ( 0.0000000 0.4130435 0.5000000), wk = 0.0024938 k( 227) = ( 0.0000000 0.4239130 0.5000000), wk = 0.0024938 k( 228) = ( 0.0000000 0.4347826 0.5000000), wk = 0.0024938 k( 229) = ( 0.0000000 0.4456522 0.5000000), wk = 0.0024938 k( 230) = ( 0.0000000 0.4565217 0.5000000), wk = 0.0024938 k( 231) = ( 0.0000000 0.4673913 0.5000000), wk = 0.0024938 k( 232) = ( 0.0000000 0.4782609 0.5000000), wk = 0.0024938 k( 233) = ( 0.0000000 0.4891304 0.5000000), wk = 0.0024938 k( 234) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0024938 k( 235) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0024938 k( 236) = ( 0.0108696 0.5000000 0.5000000), wk = 0.0024938 k( 237) = ( 0.0217391 0.5000000 0.5000000), wk = 0.0024938 k( 238) = ( 0.0326087 0.5000000 0.5000000), wk = 0.0024938 k( 239) = ( 0.0434783 0.5000000 0.5000000), wk = 0.0024938 k( 240) = ( 0.0543478 0.5000000 0.5000000), wk = 0.0024938 k( 241) = ( 0.0652174 0.5000000 0.5000000), wk = 0.0024938 k( 242) = ( 0.0760870 0.5000000 0.5000000), wk = 0.0024938 k( 243) = ( 0.0869565 0.5000000 0.5000000), wk = 0.0024938 k( 244) = ( 0.0978261 0.5000000 0.5000000), wk = 0.0024938 k( 245) = ( 0.1086957 0.5000000 0.5000000), wk = 0.0024938 k( 246) = ( 0.1195652 0.5000000 0.5000000), wk = 0.0024938 k( 247) = ( 0.1304348 0.5000000 0.5000000), wk = 0.0024938 k( 248) = ( 0.1413043 0.5000000 0.5000000), wk = 0.0024938 k( 249) = ( 0.1521739 0.5000000 0.5000000), wk = 0.0024938 k( 250) = ( 0.1630435 0.5000000 0.5000000), wk = 0.0024938 k( 251) = ( 0.1739130 0.5000000 0.5000000), wk = 0.0024938 k( 252) = ( 0.1847826 0.5000000 0.5000000), wk = 0.0024938 k( 253) = ( 0.1956522 0.5000000 0.5000000), wk = 0.0024938 k( 254) = ( 0.2065217 0.5000000 0.5000000), wk = 0.0024938 k( 255) = ( 0.2173913 0.5000000 0.5000000), wk = 0.0024938 k( 256) = ( 0.2282609 0.5000000 0.5000000), wk = 0.0024938 k( 257) = ( 0.2391304 0.5000000 0.5000000), wk = 0.0024938 k( 258) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0024938 k( 259) = ( 0.2608696 0.5000000 0.5000000), wk = 0.0024938 k( 260) = ( 0.2717391 0.5000000 0.5000000), wk = 0.0024938 k( 261) = ( 0.2826087 0.5000000 0.5000000), wk = 0.0024938 k( 262) = ( 0.2934783 0.5000000 0.5000000), wk = 0.0024938 k( 263) = ( 0.3043478 0.5000000 0.5000000), wk = 0.0024938 k( 264) = ( 0.3152174 0.5000000 0.5000000), wk = 0.0024938 k( 265) = ( 0.3260870 0.5000000 0.5000000), wk = 0.0024938 k( 266) = ( 0.3369565 0.5000000 0.5000000), wk = 0.0024938 k( 267) = ( 0.3478261 0.5000000 0.5000000), wk = 0.0024938 k( 268) = ( 0.3586956 0.5000000 0.5000000), wk = 0.0024938 k( 269) = ( 0.3695652 0.5000000 0.5000000), wk = 0.0024938 k( 270) = ( 0.3804348 0.5000000 0.5000000), wk = 0.0024938 k( 271) = ( 0.3913044 0.5000000 0.5000000), wk = 0.0024938 k( 272) = ( 0.4021739 0.5000000 0.5000000), wk = 0.0024938 k( 273) = ( 0.4130435 0.5000000 0.5000000), wk = 0.0024938 k( 274) = ( 0.4239130 0.5000000 0.5000000), wk = 0.0024938 k( 275) = ( 0.4347826 0.5000000 0.5000000), wk = 0.0024938 k( 276) = ( 0.4456522 0.5000000 0.5000000), wk = 0.0024938 k( 277) = ( 0.4565217 0.5000000 0.5000000), wk = 0.0024938 k( 278) = ( 0.4673913 0.5000000 0.5000000), wk = 0.0024938 k( 279) = ( 0.4782609 0.5000000 0.5000000), wk = 0.0024938 k( 280) = ( 0.4891304 0.5000000 0.5000000), wk = 0.0024938 k( 281) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024938 k( 282) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024938 k( 283) = ( 0.4923077 0.4923077 0.5000000), wk = 0.0024938 k( 284) = ( 0.4846154 0.4846154 0.5000000), wk = 0.0024938 k( 285) = ( 0.4769231 0.4769231 0.5000000), wk = 0.0024938 k( 286) = ( 0.4692308 0.4692308 0.5000000), wk = 0.0024938 k( 287) = ( 0.4615385 0.4615385 0.5000000), wk = 0.0024938 k( 288) = ( 0.4538462 0.4538462 0.5000000), wk = 0.0024938 k( 289) = ( 0.4461539 0.4461539 0.5000000), wk = 0.0024938 k( 290) = ( 0.4384615 0.4384615 0.5000000), wk = 0.0024938 k( 291) = ( 0.4307692 0.4307692 0.5000000), wk = 0.0024938 k( 292) = ( 0.4230769 0.4230769 0.5000000), wk = 0.0024938 k( 293) = ( 0.4153846 0.4153846 0.5000000), wk = 0.0024938 k( 294) = ( 0.4076923 0.4076923 0.5000000), wk = 0.0024938 k( 295) = ( 0.4000000 0.4000000 0.5000000), wk = 0.0024938 k( 296) = ( 0.3923077 0.3923077 0.5000000), wk = 0.0024938 k( 297) = ( 0.3846154 0.3846154 0.5000000), wk = 0.0024938 k( 298) = ( 0.3769231 0.3769231 0.5000000), wk = 0.0024938 k( 299) = ( 0.3692308 0.3692308 0.5000000), wk = 0.0024938 k( 300) = ( 0.3615385 0.3615385 0.5000000), wk = 0.0024938 k( 301) = ( 0.3538462 0.3538462 0.5000000), wk = 0.0024938 k( 302) = ( 0.3461538 0.3461538 0.5000000), wk = 0.0024938 k( 303) = ( 0.3384615 0.3384615 0.5000000), wk = 0.0024938 k( 304) = ( 0.3307692 0.3307692 0.5000000), wk = 0.0024938 k( 305) = ( 0.3230769 0.3230769 0.5000000), wk = 0.0024938 k( 306) = ( 0.3153846 0.3153846 0.5000000), wk = 0.0024938 k( 307) = ( 0.3076923 0.3076923 0.5000000), wk = 0.0024938 k( 308) = ( 0.3000000 0.3000000 0.5000000), wk = 0.0024938 k( 309) = ( 0.2923077 0.2923077 0.5000000), wk = 0.0024938 k( 310) = ( 0.2846154 0.2846154 0.5000000), wk = 0.0024938 k( 311) = ( 0.2769231 0.2769231 0.5000000), wk = 0.0024938 k( 312) = ( 0.2692308 0.2692308 0.5000000), wk = 0.0024938 k( 313) = ( 0.2615385 0.2615385 0.5000000), wk = 0.0024938 k( 314) = ( 0.2538461 0.2538461 0.5000000), wk = 0.0024938 k( 315) = ( 0.2461539 0.2461539 0.5000000), wk = 0.0024938 k( 316) = ( 0.2384615 0.2384615 0.5000000), wk = 0.0024938 k( 317) = ( 0.2307692 0.2307692 0.5000000), wk = 0.0024938 k( 318) = ( 0.2230769 0.2230769 0.5000000), wk = 0.0024938 k( 319) = ( 0.2153846 0.2153846 0.5000000), wk = 0.0024938 k( 320) = ( 0.2076923 0.2076923 0.5000000), wk = 0.0024938 k( 321) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0024938 k( 322) = ( 0.1923077 0.1923077 0.5000000), wk = 0.0024938 k( 323) = ( 0.1846154 0.1846154 0.5000000), wk = 0.0024938 k( 324) = ( 0.1769231 0.1769231 0.5000000), wk = 0.0024938 k( 325) = ( 0.1692308 0.1692308 0.5000000), wk = 0.0024938 k( 326) = ( 0.1615385 0.1615385 0.5000000), wk = 0.0024938 k( 327) = ( 0.1538461 0.1538461 0.5000000), wk = 0.0024938 k( 328) = ( 0.1461539 0.1461539 0.5000000), wk = 0.0024938 k( 329) = ( 0.1384615 0.1384615 0.5000000), wk = 0.0024938 k( 330) = ( 0.1307692 0.1307692 0.5000000), wk = 0.0024938 k( 331) = ( 0.1230769 0.1230769 0.5000000), wk = 0.0024938 k( 332) = ( 0.1153846 0.1153846 0.5000000), wk = 0.0024938 k( 333) = ( 0.1076923 0.1076923 0.5000000), wk = 0.0024938 k( 334) = ( 0.1000000 0.1000000 0.5000000), wk = 0.0024938 k( 335) = ( 0.0923077 0.0923077 0.5000000), wk = 0.0024938 k( 336) = ( 0.0846154 0.0846154 0.5000000), wk = 0.0024938 k( 337) = ( 0.0769231 0.0769231 0.5000000), wk = 0.0024938 k( 338) = ( 0.0692308 0.0692308 0.5000000), wk = 0.0024938 k( 339) = ( 0.0615385 0.0615385 0.5000000), wk = 0.0024938 k( 340) = ( 0.0538462 0.0538462 0.5000000), wk = 0.0024938 k( 341) = ( 0.0461539 0.0461539 0.5000000), wk = 0.0024938 k( 342) = ( 0.0384615 0.0384615 0.5000000), wk = 0.0024938 k( 343) = ( 0.0307692 0.0307692 0.5000000), wk = 0.0024938 k( 344) = ( 0.0230769 0.0230769 0.5000000), wk = 0.0024938 k( 345) = ( 0.0153846 0.0153846 0.5000000), wk = 0.0024938 k( 346) = ( 0.0076923 0.0076923 0.5000000), wk = 0.0024938 k( 347) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024938 k( 348) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0024938 k( 349) = ( 0.0000000 0.5000000 0.0192308), wk = 0.0024938 k( 350) = ( 0.0000000 0.5000000 0.0384615), wk = 0.0024938 k( 351) = ( 0.0000000 0.5000000 0.0576923), wk = 0.0024938 k( 352) = ( 0.0000000 0.5000000 0.0769231), wk = 0.0024938 k( 353) = ( 0.0000000 0.5000000 0.0961539), wk = 0.0024938 k( 354) = ( 0.0000000 0.5000000 0.1153846), wk = 0.0024938 k( 355) = ( 0.0000000 0.5000000 0.1346154), wk = 0.0024938 k( 356) = ( 0.0000000 0.5000000 0.1538461), wk = 0.0024938 k( 357) = ( 0.0000000 0.5000000 0.1730769), wk = 0.0024938 k( 358) = ( 0.0000000 0.5000000 0.1923077), wk = 0.0024938 k( 359) = ( 0.0000000 0.5000000 0.2115385), wk = 0.0024938 k( 360) = ( 0.0000000 0.5000000 0.2307692), wk = 0.0024938 k( 361) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0024938 k( 362) = ( 0.0000000 0.5000000 0.2692308), wk = 0.0024938 k( 363) = ( 0.0000000 0.5000000 0.2884615), wk = 0.0024938 k( 364) = ( 0.0000000 0.5000000 0.3076923), wk = 0.0024938 k( 365) = ( 0.0000000 0.5000000 0.3269231), wk = 0.0024938 k( 366) = ( 0.0000000 0.5000000 0.3461538), wk = 0.0024938 k( 367) = ( 0.0000000 0.5000000 0.3653846), wk = 0.0024938 k( 368) = ( 0.0000000 0.5000000 0.3846154), wk = 0.0024938 k( 369) = ( 0.0000000 0.5000000 0.4038462), wk = 0.0024938 k( 370) = ( 0.0000000 0.5000000 0.4230769), wk = 0.0024938 k( 371) = ( 0.0000000 0.5000000 0.4423077), wk = 0.0024938 k( 372) = ( 0.0000000 0.5000000 0.4615385), wk = 0.0024938 k( 373) = ( 0.0000000 0.5000000 0.4807692), wk = 0.0024938 k( 374) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0024938 k( 375) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024938 k( 376) = ( 0.5000000 0.5000000 0.0192308), wk = 0.0024938 k( 377) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0024938 k( 378) = ( 0.5000000 0.5000000 0.0576923), wk = 0.0024938 k( 379) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0024938 k( 380) = ( 0.5000000 0.5000000 0.0961539), wk = 0.0024938 k( 381) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0024938 k( 382) = ( 0.5000000 0.5000000 0.1346154), wk = 0.0024938 k( 383) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0024938 k( 384) = ( 0.5000000 0.5000000 0.1730769), wk = 0.0024938 k( 385) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0024938 k( 386) = ( 0.5000000 0.5000000 0.2115385), wk = 0.0024938 k( 387) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0024938 k( 388) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0024938 k( 389) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0024938 k( 390) = ( 0.5000000 0.5000000 0.2884615), wk = 0.0024938 k( 391) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0024938 k( 392) = ( 0.5000000 0.5000000 0.3269231), wk = 0.0024938 k( 393) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0024938 k( 394) = ( 0.5000000 0.5000000 0.3653846), wk = 0.0024938 k( 395) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0024938 k( 396) = ( 0.5000000 0.5000000 0.4038462), wk = 0.0024938 k( 397) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0024938 k( 398) = ( 0.5000000 0.5000000 0.4423077), wk = 0.0024938 k( 399) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0024938 k( 400) = ( 0.5000000 0.5000000 0.4807692), wk = 0.0024938 k( 401) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024938 Dense grid: 75509 G-vectors FFT dimensions: ( 45, 45, 80) Smooth grid: 17583 G-vectors FFT dimensions: ( 27, 27, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 132, 40) NL pseudopotentials 0.14 Mb ( 66, 136) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2099) G-vector shells 0.01 Mb ( 1028) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 132, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.17 Mb ( 136, 2, 40) The potential is recalculated from file : ./PtS.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.3 secs Computing kpt #: 2 total cpu time spent up to now is 2.5 secs Computing kpt #: 3 total cpu time spent up to now is 2.8 secs Computing kpt #: 4 total cpu time spent up to now is 3.0 secs Computing kpt #: 5 total cpu time spent up to now is 3.3 secs Computing kpt #: 6 total cpu time spent up to now is 3.6 secs Computing kpt #: 7 total cpu time spent up to now is 3.9 secs Computing kpt #: 8 total cpu time spent up to now is 4.2 secs Computing kpt #: 9 total cpu time spent up to now is 4.5 secs Computing kpt #: 10 total cpu time spent up to now is 4.8 secs Computing kpt #: 11 total cpu time spent up to now is 5.2 secs Computing kpt #: 12 total cpu time spent up to now is 5.5 secs Computing kpt #: 13 total cpu time spent up to now is 5.9 secs Computing kpt #: 14 total cpu time spent up to now is 6.3 secs Computing kpt #: 15 total cpu time spent up to now is 6.6 secs Computing kpt #: 16 total cpu time spent up to now is 6.9 secs Computing kpt #: 17 total cpu time spent up to now is 7.2 secs Computing kpt #: 18 total cpu time spent up to now is 7.5 secs Computing kpt #: 19 total cpu time spent up to now is 7.7 secs Computing kpt #: 20 total cpu time spent up to now is 8.0 secs Computing kpt #: 21 total cpu time spent up to now is 8.2 secs Computing kpt #: 22 total cpu time spent up to now is 8.5 secs Computing kpt #: 23 total cpu time spent up to now is 8.8 secs Computing kpt #: 24 total cpu time spent up to now is 9.0 secs Computing kpt #: 25 total cpu time spent up to now is 9.3 secs Computing kpt #: 26 total cpu time spent up to now is 9.5 secs Computing kpt #: 27 total cpu time spent up to now is 9.8 secs Computing kpt #: 28 total cpu time spent up to now is 10.1 secs Computing kpt #: 29 total cpu time spent up to now is 10.3 secs Computing kpt #: 30 total cpu time spent up to now is 10.6 secs Computing kpt #: 31 total cpu time spent up to now is 11.3 secs Computing kpt #: 32 total cpu time spent up to now is 11.6 secs Computing kpt #: 33 total cpu time spent up to now is 11.9 secs Computing kpt #: 34 total cpu time spent up to now is 12.1 secs Computing kpt #: 35 total cpu time spent up to now is 12.4 secs Computing kpt #: 36 total cpu time spent up to now is 12.7 secs Computing kpt #: 37 total cpu time spent up to now is 12.9 secs Computing kpt #: 38 total cpu time spent up to now is 13.2 secs Computing kpt #: 39 total cpu time spent up to now is 13.5 secs Computing kpt #: 40 total cpu time spent up to now is 13.8 secs Computing kpt #: 41 total cpu time spent up to now is 14.0 secs Computing kpt #: 42 total cpu time spent up to now is 14.3 secs Computing kpt #: 43 total cpu time spent up to now is 14.6 secs Computing kpt #: 44 total cpu time spent up to now is 14.8 secs Computing kpt #: 45 total cpu time spent up to now is 15.1 secs Computing kpt #: 46 total cpu time spent up to now is 15.3 secs Computing kpt #: 47 total cpu time spent up to now is 15.6 secs Computing kpt #: 48 total cpu time spent up to now is 15.8 secs Computing kpt #: 49 total cpu time spent up to now is 16.0 secs Computing kpt #: 50 total cpu time spent up to now is 16.3 secs Computing kpt #: 51 total cpu time spent up to now is 16.5 secs Computing kpt #: 52 total cpu time spent up to now is 16.8 secs Computing kpt #: 53 total cpu time spent up to now is 17.1 secs Computing kpt #: 54 total cpu time spent up to now is 17.3 secs Computing kpt #: 55 total cpu time spent up to now is 17.6 secs Computing kpt #: 56 total cpu time spent up to now is 17.9 secs Computing kpt #: 57 total cpu time spent up to now is 18.2 secs Computing kpt #: 58 total cpu time spent up to now is 18.5 secs Computing kpt #: 59 total cpu time spent up to now is 18.8 secs Computing kpt #: 60 total cpu time spent up to now is 19.1 secs Computing kpt #: 61 total cpu time spent up to now is 19.5 secs Computing kpt #: 62 total cpu time spent up to now is 19.9 secs Computing kpt #: 63 total cpu time spent up to now is 20.3 secs Computing kpt #: 64 total cpu time spent up to now is 20.7 secs Computing kpt #: 65 total cpu time spent up to now is 21.0 secs Computing kpt #: 66 total cpu time spent up to now is 21.3 secs Computing kpt #: 67 total cpu time spent up to now is 21.6 secs Computing kpt #: 68 total cpu time spent up to now is 21.9 secs Computing kpt #: 69 total cpu time spent up to now is 22.2 secs Computing kpt #: 70 total cpu time spent up to now is 22.4 secs Computing kpt #: 71 total cpu time spent up to now is 22.7 secs Computing kpt #: 72 total cpu time spent up to now is 22.9 secs Computing kpt #: 73 total cpu time spent up to now is 23.2 secs Computing kpt #: 74 total cpu time spent up to now is 23.5 secs Computing kpt #: 75 total cpu time spent up to now is 23.7 secs Computing kpt #: 76 total cpu time spent up to now is 24.0 secs Computing kpt #: 77 total cpu time spent up to now is 24.2 secs Computing kpt #: 78 total cpu time spent up to now is 24.5 secs Computing kpt #: 79 total cpu time spent up to now is 24.8 secs Computing kpt #: 80 total cpu time spent up to now is 25.0 secs Computing kpt #: 81 total cpu time spent up to now is 25.3 secs Computing kpt #: 82 total cpu time spent up to now is 25.6 secs Computing kpt #: 83 total cpu time spent up to now is 25.8 secs Computing kpt #: 84 total cpu time spent up to now is 26.1 secs Computing kpt #: 85 total cpu time spent up to now is 26.4 secs Computing kpt #: 86 total cpu time spent up to now is 26.6 secs Computing kpt #: 87 total cpu time spent up to now is 26.9 secs Computing kpt #: 88 total cpu time spent up to now is 27.2 secs Computing kpt #: 89 total cpu time spent up to now is 27.5 secs Computing kpt #: 90 total cpu time spent up to now is 27.9 secs Computing kpt #: 91 total cpu time spent up to now is 28.2 secs Computing kpt #: 92 total cpu time spent up to now is 28.5 secs Computing kpt #: 93 total cpu time spent up to now is 28.9 secs Computing kpt #: 94 total cpu time spent up to now is 29.3 secs Computing kpt #: 95 total cpu time spent up to now is 29.7 secs Computing kpt #: 96 total cpu time spent up to now is 30.1 secs Computing kpt #: 97 total cpu time spent up to now is 30.4 secs Computing kpt #: 98 total cpu time spent up to now is 30.8 secs Computing kpt #: 99 total cpu time spent up to now is 31.1 secs Computing kpt #: 100 total cpu time spent up to now is 31.4 secs Computing kpt #: 101 total cpu time spent up to now is 31.7 secs Computing kpt #: 102 total cpu time spent up to now is 32.0 secs Computing kpt #: 103 total cpu time spent up to now is 32.2 secs Computing kpt #: 104 total cpu time spent up to now is 32.5 secs Computing kpt #: 105 total cpu time spent up to now is 32.8 secs Computing kpt #: 106 total cpu time spent up to now is 33.1 secs Computing kpt #: 107 total cpu time spent up to now is 33.3 secs Computing kpt #: 108 total cpu time spent up to now is 33.6 secs Computing kpt #: 109 total cpu time spent up to now is 33.9 secs Computing kpt #: 110 total cpu time spent up to now is 34.2 secs Computing kpt #: 111 total cpu time spent up to now is 34.5 secs Computing kpt #: 112 total cpu time spent up to now is 34.7 secs Computing kpt #: 113 total cpu time spent up to now is 35.0 secs Computing kpt #: 114 total cpu time spent up to now is 35.3 secs Computing kpt #: 115 total cpu time spent up to now is 35.6 secs Computing kpt #: 116 total cpu time spent up to now is 35.9 secs Computing kpt #: 117 total cpu time spent up to now is 36.2 secs Computing kpt #: 118 total cpu time spent up to now is 36.5 secs Computing kpt #: 119 total cpu time spent up to now is 36.9 secs Computing kpt #: 120 total cpu time spent up to now is 37.2 secs Computing kpt #: 121 total cpu time spent up to now is 37.5 secs Computing kpt #: 122 total cpu time spent up to now is 37.8 secs Computing kpt #: 123 total cpu time spent up to now is 38.2 secs Computing kpt #: 124 total cpu time spent up to now is 38.6 secs Computing kpt #: 125 total cpu time spent up to now is 38.9 secs Computing kpt #: 126 total cpu time spent up to now is 39.3 secs Computing kpt #: 127 total cpu time spent up to now is 39.7 secs Computing kpt #: 128 total cpu time spent up to now is 40.1 secs Computing kpt #: 129 total cpu time spent up to now is 40.6 secs Computing kpt #: 130 total cpu time spent up to now is 41.0 secs Computing kpt #: 131 total cpu time spent up to now is 41.3 secs Computing kpt #: 132 total cpu time spent up to now is 41.7 secs Computing kpt #: 133 total cpu time spent up to now is 42.0 secs Computing kpt #: 134 total cpu time spent up to now is 42.4 secs Computing kpt #: 135 total cpu time spent up to now is 42.7 secs Computing kpt #: 136 total cpu time spent up to now is 43.0 secs Computing kpt #: 137 total cpu time spent up to now is 43.3 secs Computing kpt #: 138 total cpu time spent up to now is 43.6 secs Computing kpt #: 139 total cpu time spent up to now is 43.9 secs Computing kpt #: 140 total cpu time spent up to now is 44.2 secs Computing kpt #: 141 total cpu time spent up to now is 44.5 secs Computing kpt #: 142 total cpu time spent up to now is 44.8 secs Computing kpt #: 143 total cpu time spent up to now is 45.1 secs Computing kpt #: 144 total cpu time spent up to now is 45.5 secs Computing kpt #: 145 total cpu time spent up to now is 45.8 secs Computing kpt #: 146 total cpu time spent up to now is 46.6 secs Computing kpt #: 147 total cpu time spent up to now is 46.9 secs Computing kpt #: 148 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 47.8 secs Computing kpt #: 149 total cpu time spent up to now is 48.2 secs Computing kpt #: 150 total cpu time spent up to now is 48.5 secs Computing kpt #: 151 total cpu time spent up to now is 48.8 secs Computing kpt #: 152 total cpu time spent up to now is 49.1 secs Computing kpt #: 153 total cpu time spent up to now is 49.4 secs Computing kpt #: 154 total cpu time spent up to now is 49.6 secs Computing kpt #: 155 total cpu time spent up to now is 49.9 secs Computing kpt #: 156 total cpu time spent up to now is 50.1 secs Computing kpt #: 157 total cpu time spent up to now is 50.4 secs Computing kpt #: 158 total cpu time spent up to now is 50.6 secs Computing kpt #: 159 total cpu time spent up to now is 50.9 secs Computing kpt #: 160 total cpu time spent up to now is 51.1 secs Computing kpt #: 161 total cpu time spent up to now is 51.4 secs Computing kpt #: 162 total cpu time spent up to now is 51.6 secs Computing kpt #: 163 total cpu time spent up to now is 51.9 secs Computing kpt #: 164 total cpu time spent up to now is 52.1 secs Computing kpt #: 165 total cpu time spent up to now is 52.4 secs Computing kpt #: 166 total cpu time spent up to now is 52.7 secs Computing kpt #: 167 total cpu time spent up to now is 53.1 secs Computing kpt #: 168 total cpu time spent up to now is 53.4 secs Computing kpt #: 169 total cpu time spent up to now is 53.7 secs Computing kpt #: 170 total cpu time spent up to now is 54.0 secs Computing kpt #: 171 total cpu time spent up to now is 54.3 secs Computing kpt #: 172 total cpu time spent up to now is 54.7 secs Computing kpt #: 173 total cpu time spent up to now is 55.0 secs Computing kpt #: 174 total cpu time spent up to now is 55.3 secs Computing kpt #: 175 total cpu time spent up to now is 55.7 secs Computing kpt #: 176 total cpu time spent up to now is 56.0 secs Computing kpt #: 177 total cpu time spent up to now is 56.3 secs Computing kpt #: 178 total cpu time spent up to now is 56.7 secs Computing kpt #: 179 total cpu time spent up to now is 57.0 secs Computing kpt #: 180 total cpu time spent up to now is 57.3 secs Computing kpt #: 181 total cpu time spent up to now is 57.7 secs Computing kpt #: 182 total cpu time spent up to now is 58.0 secs Computing kpt #: 183 total cpu time spent up to now is 58.3 secs Computing kpt #: 184 total cpu time spent up to now is 58.7 secs Computing kpt #: 185 total cpu time spent up to now is 59.0 secs Computing kpt #: 186 total cpu time spent up to now is 59.3 secs Computing kpt #: 187 total cpu time spent up to now is 59.6 secs Computing kpt #: 188 total cpu time spent up to now is 60.0 secs Computing kpt #: 189 total cpu time spent up to now is 60.3 secs Computing kpt #: 190 total cpu time spent up to now is 60.6 secs Computing kpt #: 191 total cpu time spent up to now is 60.9 secs Computing kpt #: 192 total cpu time spent up to now is 61.2 secs Computing kpt #: 193 total cpu time spent up to now is 61.6 secs Computing kpt #: 194 total cpu time spent up to now is 61.9 secs Computing kpt #: 195 total cpu time spent up to now is 62.2 secs Computing kpt #: 196 total cpu time spent up to now is 62.5 secs Computing kpt #: 197 total cpu time spent up to now is 62.9 secs Computing kpt #: 198 total cpu time spent up to now is 63.2 secs Computing kpt #: 199 total cpu time spent up to now is 63.5 secs Computing kpt #: 200 total cpu time spent up to now is 63.8 secs Computing kpt #: 201 total cpu time spent up to now is 64.1 secs Computing kpt #: 202 total cpu time spent up to now is 64.5 secs Computing kpt #: 203 total cpu time spent up to now is 64.8 secs Computing kpt #: 204 total cpu time spent up to now is 65.1 secs Computing kpt #: 205 total cpu time spent up to now is 65.5 secs Computing kpt #: 206 total cpu time spent up to now is 65.8 secs Computing kpt #: 207 total cpu time spent up to now is 66.2 secs Computing kpt #: 208 total cpu time spent up to now is 66.5 secs Computing kpt #: 209 total cpu time spent up to now is 66.9 secs Computing kpt #: 210 total cpu time spent up to now is 67.4 secs Computing kpt #: 211 total cpu time spent up to now is 67.9 secs Computing kpt #: 212 total cpu time spent up to now is 68.3 secs Computing kpt #: 213 total cpu time spent up to now is 68.7 secs Computing kpt #: 214 total cpu time spent up to now is 69.1 secs Computing kpt #: 215 total cpu time spent up to now is 69.6 secs Computing kpt #: 216 total cpu time spent up to now is 69.9 secs Computing kpt #: 217 total cpu time spent up to now is 70.3 secs Computing kpt #: 218 total cpu time spent up to now is 70.6 secs Computing kpt #: 219 total cpu time spent up to now is 71.0 secs Computing kpt #: 220 total cpu time spent up to now is 71.3 secs Computing kpt #: 221 total cpu time spent up to now is 71.6 secs Computing kpt #: 222 total cpu time spent up to now is 71.9 secs Computing kpt #: 223 total cpu time spent up to now is 72.3 secs Computing kpt #: 224 total cpu time spent up to now is 72.6 secs Computing kpt #: 225 total cpu time spent up to now is 72.9 secs Computing kpt #: 226 total cpu time spent up to now is 73.2 secs Computing kpt #: 227 total cpu time spent up to now is 73.6 secs Computing kpt #: 228 total cpu time spent up to now is 73.9 secs Computing kpt #: 229 total cpu time spent up to now is 74.2 secs Computing kpt #: 230 total cpu time spent up to now is 74.5 secs Computing kpt #: 231 total cpu time spent up to now is 74.8 secs Computing kpt #: 232 total cpu time spent up to now is 75.1 secs Computing kpt #: 233 total cpu time spent up to now is 75.4 secs Computing kpt #: 234 total cpu time spent up to now is 75.7 secs Computing kpt #: 235 total cpu time spent up to now is 76.0 secs Computing kpt #: 236 total cpu time spent up to now is 76.3 secs Computing kpt #: 237 total cpu time spent up to now is 76.5 secs Computing kpt #: 238 total cpu time spent up to now is 76.8 secs Computing kpt #: 239 total cpu time spent up to now is 77.1 secs Computing kpt #: 240 total cpu time spent up to now is 77.3 secs Computing kpt #: 241 total cpu time spent up to now is 77.6 secs Computing kpt #: 242 total cpu time spent up to now is 77.9 secs Computing kpt #: 243 total cpu time spent up to now is 78.1 secs Computing kpt #: 244 total cpu time spent up to now is 78.4 secs Computing kpt #: 245 total cpu time spent up to now is 78.6 secs Computing kpt #: 246 total cpu time spent up to now is 78.9 secs Computing kpt #: 247 total cpu time spent up to now is 79.1 secs Computing kpt #: 248 total cpu time spent up to now is 79.4 secs Computing kpt #: 249 total cpu time spent up to now is 79.6 secs Computing kpt #: 250 total cpu time spent up to now is 79.9 secs Computing kpt #: 251 total cpu time spent up to now is 80.2 secs Computing kpt #: 252 total cpu time spent up to now is 80.4 secs Computing kpt #: 253 total cpu time spent up to now is 80.7 secs Computing kpt #: 254 total cpu time spent up to now is 81.5 secs Computing kpt #: 255 total cpu time spent up to now is 81.7 secs Computing kpt #: 256 total cpu time spent up to now is 82.0 secs Computing kpt #: 257 total cpu time spent up to now is 82.2 secs Computing kpt #: 258 total cpu time spent up to now is 82.5 secs Computing kpt #: 259 total cpu time spent up to now is 82.7 secs Computing kpt #: 260 total cpu time spent up to now is 83.0 secs Computing kpt #: 261 total cpu time spent up to now is 83.2 secs Computing kpt #: 262 total cpu time spent up to now is 83.5 secs Computing kpt #: 263 total cpu time spent up to now is 83.8 secs Computing kpt #: 264 total cpu time spent up to now is 84.0 secs Computing kpt #: 265 total cpu time spent up to now is 84.3 secs Computing kpt #: 266 total cpu time spent up to now is 84.5 secs Computing kpt #: 267 total cpu time spent up to now is 84.8 secs Computing kpt #: 268 total cpu time spent up to now is 85.1 secs Computing kpt #: 269 total cpu time spent up to now is 85.3 secs Computing kpt #: 270 total cpu time spent up to now is 85.6 secs Computing kpt #: 271 total cpu time spent up to now is 85.8 secs Computing kpt #: 272 total cpu time spent up to now is 86.1 secs Computing kpt #: 273 total cpu time spent up to now is 86.3 secs Computing kpt #: 274 total cpu time spent up to now is 86.6 secs Computing kpt #: 275 total cpu time spent up to now is 86.8 secs Computing kpt #: 276 total cpu time spent up to now is 87.0 secs Computing kpt #: 277 total cpu time spent up to now is 87.3 secs Computing kpt #: 278 total cpu time spent up to now is 87.5 secs Computing kpt #: 279 total cpu time spent up to now is 87.8 secs Computing kpt #: 280 total cpu time spent up to now is 88.0 secs Computing kpt #: 281 total cpu time spent up to now is 88.3 secs Computing kpt #: 282 total cpu time spent up to now is 88.5 secs Computing kpt #: 283 total cpu time spent up to now is 88.8 secs Computing kpt #: 284 total cpu time spent up to now is 89.0 secs Computing kpt #: 285 total cpu time spent up to now is 89.3 secs Computing kpt #: 286 total cpu time spent up to now is 89.5 secs Computing kpt #: 287 total cpu time spent up to now is 89.8 secs Computing kpt #: 288 total cpu time spent up to now is 90.0 secs Computing kpt #: 289 total cpu time spent up to now is 90.3 secs Computing kpt #: 290 total cpu time spent up to now is 90.5 secs Computing kpt #: 291 total cpu time spent up to now is 90.8 secs Computing kpt #: 292 total cpu time spent up to now is 91.0 secs Computing kpt #: 293 total cpu time spent up to now is 91.3 secs Computing kpt #: 294 total cpu time spent up to now is 91.5 secs Computing kpt #: 295 total cpu time spent up to now is 91.8 secs Computing kpt #: 296 total cpu time spent up to now is 92.0 secs Computing kpt #: 297 total cpu time spent up to now is 92.3 secs Computing kpt #: 298 total cpu time spent up to now is 92.5 secs Computing kpt #: 299 total cpu time spent up to now is 92.8 secs Computing kpt #: 300 total cpu time spent up to now is 93.0 secs Computing kpt #: 301 total cpu time spent up to now is 93.3 secs Computing kpt #: 302 total cpu time spent up to now is 93.6 secs Computing kpt #: 303 total cpu time spent up to now is 93.8 secs Computing kpt #: 304 total cpu time spent up to now is 94.1 secs Computing kpt #: 305 total cpu time spent up to now is 94.3 secs Computing kpt #: 306 total cpu time spent up to now is 94.6 secs Computing kpt #: 307 total cpu time spent up to now is 94.9 secs Computing kpt #: 308 total cpu time spent up to now is 95.1 secs Computing kpt #: 309 total cpu time spent up to now is 95.4 secs Computing kpt #: 310 total cpu time spent up to now is 95.6 secs Computing kpt #: 311 total cpu time spent up to now is 95.9 secs Computing kpt #: 312 total cpu time spent up to now is 96.2 secs Computing kpt #: 313 total cpu time spent up to now is 96.4 secs Computing kpt #: 314 total cpu time spent up to now is 96.7 secs Computing kpt #: 315 total cpu time spent up to now is 97.0 secs Computing kpt #: 316 total cpu time spent up to now is 97.3 secs Computing kpt #: 317 total cpu time spent up to now is 97.5 secs Computing kpt #: 318 total cpu time spent up to now is 97.8 secs Computing kpt #: 319 total cpu time spent up to now is 98.1 secs Computing kpt #: 320 total cpu time spent up to now is 98.4 secs Computing kpt #: 321 total cpu time spent up to now is 98.7 secs Computing kpt #: 322 total cpu time spent up to now is 99.0 secs Computing kpt #: 323 total cpu time spent up to now is 99.3 secs Computing kpt #: 324 total cpu time spent up to now is 99.6 secs Computing kpt #: 325 total cpu time spent up to now is 99.9 secs Computing kpt #: 326 total cpu time spent up to now is 100.3 secs Computing kpt #: 327 total cpu time spent up to now is 100.6 secs Computing kpt #: 328 total cpu time spent up to now is 100.9 secs Computing kpt #: 329 total cpu time spent up to now is 101.2 secs Computing kpt #: 330 total cpu time spent up to now is 101.5 secs Computing kpt #: 331 total cpu time spent up to now is 101.9 secs Computing kpt #: 332 total cpu time spent up to now is 102.2 secs Computing kpt #: 333 total cpu time spent up to now is 102.5 secs Computing kpt #: 334 total cpu time spent up to now is 102.9 secs Computing kpt #: 335 total cpu time spent up to now is 103.2 secs Computing kpt #: 336 total cpu time spent up to now is 103.5 secs Computing kpt #: 337 total cpu time spent up to now is 103.9 secs Computing kpt #: 338 total cpu time spent up to now is 104.2 secs Computing kpt #: 339 total cpu time spent up to now is 104.5 secs Computing kpt #: 340 total cpu time spent up to now is 104.8 secs Computing kpt #: 341 total cpu time spent up to now is 105.2 secs Computing kpt #: 342 total cpu time spent up to now is 105.5 secs Computing kpt #: 343 total cpu time spent up to now is 105.8 secs Computing kpt #: 344 total cpu time spent up to now is 106.1 secs Computing kpt #: 345 total cpu time spent up to now is 106.4 secs Computing kpt #: 346 total cpu time spent up to now is 106.8 secs Computing kpt #: 347 total cpu time spent up to now is 107.1 secs Computing kpt #: 348 total cpu time spent up to now is 107.3 secs Computing kpt #: 349 total cpu time spent up to now is 107.6 secs Computing kpt #: 350 total cpu time spent up to now is 107.8 secs Computing kpt #: 351 total cpu time spent up to now is 108.0 secs Computing kpt #: 352 total cpu time spent up to now is 108.3 secs Computing kpt #: 353 total cpu time spent up to now is 108.5 secs Computing kpt #: 354 total cpu time spent up to now is 108.8 secs Computing kpt #: 355 total cpu time spent up to now is 109.0 secs Computing kpt #: 356 total cpu time spent up to now is 109.3 secs Computing kpt #: 357 total cpu time spent up to now is 109.6 secs Computing kpt #: 358 total cpu time spent up to now is 109.9 secs Computing kpt #: 359 total cpu time spent up to now is 110.2 secs Computing kpt #: 360 total cpu time spent up to now is 110.5 secs Computing kpt #: 361 total cpu time spent up to now is 110.8 secs Computing kpt #: 362 total cpu time spent up to now is 111.2 secs Computing kpt #: 363 total cpu time spent up to now is 111.5 secs Computing kpt #: 364 total cpu time spent up to now is 111.9 secs Computing kpt #: 365 total cpu time spent up to now is 112.3 secs Computing kpt #: 366 total cpu time spent up to now is 112.7 secs Computing kpt #: 367 total cpu time spent up to now is 113.1 secs Computing kpt #: 368 total cpu time spent up to now is 113.4 secs Computing kpt #: 369 total cpu time spent up to now is 113.8 secs Computing kpt #: 370 total cpu time spent up to now is 114.1 secs Computing kpt #: 371 total cpu time spent up to now is 114.4 secs Computing kpt #: 372 total cpu time spent up to now is 114.7 secs Computing kpt #: 373 total cpu time spent up to now is 115.0 secs Computing kpt #: 374 total cpu time spent up to now is 115.3 secs Computing kpt #: 375 total cpu time spent up to now is 115.7 secs Computing kpt #: 376 total cpu time spent up to now is 116.5 secs Computing kpt #: 377 total cpu time spent up to now is 116.9 secs Computing kpt #: 378 total cpu time spent up to now is 117.3 secs Computing kpt #: 379 total cpu time spent up to now is 117.6 secs Computing kpt #: 380 total cpu time spent up to now is 118.0 secs Computing kpt #: 381 total cpu time spent up to now is 118.4 secs Computing kpt #: 382 total cpu time spent up to now is 118.7 secs Computing kpt #: 383 total cpu time spent up to now is 119.0 secs Computing kpt #: 384 total cpu time spent up to now is 119.4 secs Computing kpt #: 385 total cpu time spent up to now is 119.7 secs Computing kpt #: 386 total cpu time spent up to now is 120.0 secs Computing kpt #: 387 total cpu time spent up to now is 120.3 secs Computing kpt #: 388 total cpu time spent up to now is 120.6 secs Computing kpt #: 389 total cpu time spent up to now is 121.0 secs Computing kpt #: 390 total cpu time spent up to now is 121.2 secs Computing kpt #: 391 total cpu time spent up to now is 121.5 secs Computing kpt #: 392 total cpu time spent up to now is 121.8 secs Computing kpt #: 393 total cpu time spent up to now is 122.0 secs Computing kpt #: 394 total cpu time spent up to now is 122.3 secs Computing kpt #: 395 total cpu time spent up to now is 122.6 secs Computing kpt #: 396 total cpu time spent up to now is 122.8 secs Computing kpt #: 397 total cpu time spent up to now is 123.1 secs Computing kpt #: 398 total cpu time spent up to now is 123.3 secs Computing kpt #: 399 total cpu time spent up to now is 123.6 secs Computing kpt #: 400 total cpu time spent up to now is 123.8 secs Computing kpt #: 401 total cpu time spent up to now is 124.1 secs ethr = 3.13E-08, avg # of iterations = 21.7 total cpu time spent up to now is 124.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2183 PWs) bands (ev): -5.2413 -5.2413 -3.0567 -3.0567 1.3133 1.3133 3.7844 3.7844 3.9338 3.9338 5.8695 5.8695 6.5766 6.5766 7.0798 7.0798 7.4440 7.4440 7.6238 7.6238 7.8366 7.8366 8.0831 8.0831 8.1935 8.1935 8.6626 8.6626 8.7297 8.7297 8.7946 8.7946 13.6380 13.6380 13.9478 13.9478 14.0973 14.0973 15.5615 15.5615 k = 0.0000 0.0109-0.0000 ( 2183 PWs) bands (ev): -5.2404 -5.2404 -3.0569 -3.0569 1.3145 1.3145 3.7847 3.7847 3.9342 3.9342 5.8690 5.8690 6.5726 6.5726 7.0800 7.0800 7.4418 7.4418 7.6148 7.6148 7.8430 7.8430 8.0852 8.0852 8.1945 8.1945 8.6634 8.6634 8.7284 8.7284 8.7990 8.7990 13.6344 13.6344 13.9437 13.9437 14.0998 14.0998 15.5676 15.5676 k = 0.0000 0.0217-0.0000 ( 2187 PWs) bands (ev): -5.2377 -5.2377 -3.0578 -3.0578 1.3181 1.3181 3.7856 3.7856 3.9351 3.9351 5.8677 5.8677 6.5608 6.5608 7.0807 7.0807 7.4354 7.4354 7.5912 7.5912 7.8587 7.8587 8.0919 8.0919 8.1974 8.1974 8.6653 8.6653 8.7266 8.7266 8.8108 8.8108 13.6235 13.6235 13.9321 13.9321 14.1074 14.1074 15.5853 15.5853 k = 0.0000 0.0326-0.0000 ( 2189 PWs) bands (ev): -5.2332 -5.2332 -3.0592 -3.0592 1.3241 1.3241 3.7872 3.7872 3.9367 3.9367 5.8652 5.8652 6.5415 6.5415 7.0818 7.0818 7.4254 7.4254 7.5590 7.5590 7.8773 7.8773 8.1034 8.1034 8.2017 8.2017 8.6668 8.6668 8.7279 8.7279 8.8273 8.8273 13.6049 13.6049 13.9145 13.9145 14.1202 14.1202 15.6134 15.6134 k = 0.0000 0.0435-0.0000 ( 2193 PWs) bands (ev): -5.2270 -5.2270 -3.0611 -3.0611 1.3325 1.3325 3.7894 3.7894 3.9390 3.9390 5.8612 5.8612 6.5151 6.5151 7.0829 7.0829 7.4124 7.4124 7.5228 7.5228 7.8941 7.8941 8.1198 8.1198 8.2070 8.2070 8.6668 8.6668 8.7352 8.7352 8.8472 8.8472 13.5779 13.5779 13.8931 13.8931 14.1382 14.1382 15.6503 15.6503 k = 0.0000 0.0543-0.0000 ( 2199 PWs) bands (ev): -5.2191 -5.2191 -3.0636 -3.0636 1.3433 1.3433 3.7923 3.7923 3.9419 3.9419 5.8551 5.8551 6.4825 6.4825 7.0838 7.0838 7.3971 7.3971 7.4856 7.4856 7.9068 7.9068 8.1406 8.1406 8.2127 8.2127 8.6653 8.6653 8.7493 8.7493 8.8696 8.8696 13.5425 13.5425 13.8698 13.8698 14.1612 14.1612 15.6939 15.6939 k = 0.0000 0.0652-0.0000 ( 2205 PWs) bands (ev): -5.2094 -5.2094 -3.0666 -3.0666 1.3565 1.3565 3.7958 3.7958 3.9455 3.9455 5.8459 5.8459 6.4449 6.4449 7.0839 7.0839 7.3803 7.3803 7.4491 7.4491 7.9149 7.9149 8.1648 8.1648 8.2181 8.2181 8.6635 8.6635 8.7691 8.7691 8.8940 8.8940 13.4992 13.4992 13.8463 13.8463 14.1889 14.1889 15.7425 15.7425 k = 0.0000 0.0761-0.0000 ( 2197 PWs) bands (ev): -5.1980 -5.1980 -3.0701 -3.0701 1.3719 1.3719 3.8000 3.8000 3.9497 3.9497 5.8325 5.8325 6.4042 6.4042 7.0825 7.0825 7.3623 7.3623 7.4151 7.4151 7.9188 7.9188 8.1908 8.1908 8.2232 8.2232 8.6625 8.6625 8.7936 8.7936 8.9201 8.9201 13.4492 13.4492 13.8232 13.8232 14.2211 14.2211 15.7942 15.7942 k = 0.0000 0.0870-0.0000 ( 2197 PWs) bands (ev): -5.1850 -5.1850 -3.0741 -3.0741 1.3897 1.3897 3.8049 3.8049 3.9547 3.9547 5.8132 5.8132 6.3626 6.3626 7.0787 7.0787 7.3434 7.3434 7.3847 7.3847 7.9191 7.9191 8.2161 8.2161 8.2288 8.2288 8.6631 8.6631 8.8220 8.8220 8.9475 8.9475 13.3941 13.3941 13.8006 13.8006 14.2571 14.2571 15.8476 15.8476 k = 0.0000 0.0978-0.0000 ( 2193 PWs) bands (ev): -5.1704 -5.1704 -3.0786 -3.0786 1.4096 1.4097 3.8104 3.8104 3.9604 3.9604 5.7861 5.7861 6.3228 6.3228 7.0712 7.0712 7.3245 7.3245 7.3586 7.3586 7.9166 7.9166 8.2280 8.2280 8.2465 8.2465 8.6656 8.6656 8.8536 8.8536 8.9762 8.9762 13.3357 13.3357 13.7784 13.7784 14.2966 14.2966 15.9008 15.9008 k = 0.0000 0.1087-0.0000 ( 2199 PWs) bands (ev): -5.1542 -5.1542 -3.0836 -3.0836 1.4318 1.4318 3.8166 3.8166 3.9668 3.9668 5.7494 5.7494 6.2873 6.2873 7.0589 7.0589 7.3075 7.3075 7.3362 7.3362 7.9116 7.9116 8.2311 8.2311 8.2711 8.2711 8.6702 8.6702 8.8879 8.8879 9.0058 9.0058 13.2757 13.2757 13.7562 13.7562 14.3387 14.3387 15.9498 15.9498 k = 0.0000 0.1196-0.0000 ( 2203 PWs) bands (ev): -5.1364 -5.1364 -3.0890 -3.0890 1.4561 1.4561 3.8235 3.8235 3.9741 3.9741 5.7020 5.7020 6.2583 6.2583 7.0413 7.0413 7.2944 7.2944 7.3158 7.3158 7.9048 7.9048 8.2329 8.2329 8.2948 8.2948 8.6772 8.6772 8.9244 8.9244 9.0360 9.0360 13.2155 13.2155 13.7337 13.7337 14.3828 14.3828 15.9763 15.9763 k = 0.0000 0.1304-0.0000 ( 2199 PWs) bands (ev): -5.1172 -5.1172 -3.0948 -3.0948 1.4825 1.4825 3.8310 3.8310 3.9821 3.9821 5.6434 5.6434 6.2367 6.2367 7.0183 7.0183 7.2860 7.2860 7.2960 7.2960 7.8964 7.8964 8.2339 8.2339 8.3169 8.3169 8.6863 8.6863 8.9627 8.9627 9.0667 9.0667 13.1565 13.1565 13.7107 13.7107 14.4278 14.4278 15.9127 15.9127 k = 0.0000 0.1413-0.0000 ( 2211 PWs) bands (ev): -5.0966 -5.0966 -3.1010 -3.1010 1.5108 1.5108 3.8392 3.8392 3.9910 3.9910 5.5747 5.5747 6.2224 6.2224 6.9909 6.9909 7.2760 7.2760 7.2821 7.2821 7.8867 7.8867 8.2346 8.2346 8.3374 8.3374 8.6974 8.6974 9.0025 9.0025 9.0975 9.0975 13.0996 13.0996 13.6871 13.6871 14.4728 14.4728 15.7776 15.7776 k = 0.0000 0.1522-0.0000 ( 2207 PWs) bands (ev): -5.0746 -5.0746 -3.1075 -3.1075 1.5411 1.5411 3.8480 3.8480 4.0007 4.0007 5.4973 5.4973 6.2145 6.2145 6.9604 6.9604 7.2548 7.2548 7.2818 7.2818 7.8762 7.8762 8.2349 8.2349 8.3565 8.3565 8.7103 8.7103 9.0434 9.0434 9.1282 9.1282 13.0458 13.0458 13.6628 13.6628 14.5161 14.5161 15.6261 15.6261 k = 0.0000 0.1630-0.0000 ( 2211 PWs) bands (ev): -5.0514 -5.0514 -3.1144 -3.1144 1.5732 1.5732 3.8574 3.8574 4.0113 4.0113 5.4129 5.4129 6.2119 6.2119 6.9280 6.9280 7.2319 7.2319 7.2842 7.2842 7.8650 7.8650 8.2350 8.2350 8.3745 8.3745 8.7249 8.7249 9.0851 9.0851 9.1586 9.1586 12.9956 12.9956 13.6379 13.6379 14.5555 14.5555 15.4718 15.4718 k = 0.0000 0.1739-0.0000 ( 2215 PWs) bands (ev): -5.0270 -5.0270 -3.1215 -3.1215 1.6071 1.6071 3.8673 3.8673 4.0229 4.0229 5.3233 5.3233 6.2134 6.2134 6.8946 6.8946 7.2068 7.2068 7.2885 7.2885 7.8534 7.8534 8.2350 8.2350 8.3915 8.3915 8.7410 8.7410 9.1274 9.1274 9.1885 9.1885 12.9498 12.9498 13.6122 13.6122 14.5870 14.5870 15.3219 15.3219 k = 0.0000 0.1848-0.0000 ( 2219 PWs) bands (ev): -5.0015 -5.0015 -3.1290 -3.1290 1.6426 1.6426 3.8777 3.8777 4.0354 4.0354 5.2297 5.2297 6.2182 6.2182 6.8611 6.8611 7.1790 7.1790 7.2940 7.2940 7.8416 7.8416 8.2349 8.2349 8.4076 8.4076 8.7586 8.7586 9.1696 9.1696 9.2179 9.2179 12.9088 12.9088 13.5858 13.5858 14.6026 14.6026 15.1854 15.1854 k = 0.0000 0.1957-0.0000 ( 2223 PWs) bands (ev): -4.9750 -4.9750 -3.1366 -3.1366 1.6797 1.6797 3.8885 3.8885 4.0489 4.0489 5.1335 5.1335 6.2252 6.2252 6.8282 6.8282 7.1483 7.1483 7.3003 7.3003 7.8298 7.8298 8.2347 8.2347 8.4230 8.4230 8.7776 8.7776 9.2109 9.2109 9.2474 9.2474 12.8729 12.8729 13.5589 13.5589 14.5876 14.5876 15.0779 15.0779 k = 0.0000 0.2065-0.0000 ( 2223 PWs) bands (ev): -4.9476 -4.9476 -3.1445 -3.1445 1.7182 1.7182 3.8997 3.8997 4.0634 4.0634 5.0356 5.0356 6.2339 6.2339 6.7966 6.7966 7.1145 7.1145 7.3071 7.3071 7.8182 7.8182 8.2345 8.2345 8.4375 8.4375 8.7982 8.7982 9.2491 9.2491 9.2788 9.2788 12.8425 12.8425 13.5314 13.5314 14.5250 14.5250 15.0166 15.0166 k = 0.0000 0.2174-0.0000 ( 2227 PWs) bands (ev): -4.9193 -4.9193 -3.1525 -3.1525 1.7581 1.7581 3.9111 3.9111 4.0786 4.0786 4.9371 4.9371 6.2435 6.2435 6.7667 6.7667 7.0774 7.0774 7.3141 7.3141 7.8068 7.8068 8.2340 8.2340 8.4509 8.4509 8.8206 8.8206 9.2809 9.2809 9.3151 9.3151 12.8176 12.8176 13.5034 13.5034 14.4167 14.4167 15.0002 15.0002 k = 0.0000 0.2283-0.0000 ( 2223 PWs) bands (ev): -4.8904 -4.8904 -3.1606 -3.1606 1.7991 1.7991 3.9226 3.9226 4.0945 4.0945 4.8388 4.8388 6.2532 6.2532 6.7393 6.7393 7.0371 7.0371 7.3213 7.3213 7.7957 7.7957 8.2333 8.2333 8.4629 8.4629 8.8452 8.8452 9.3068 9.3068 9.3555 9.3555 12.7984 12.7984 13.4751 13.4751 14.2810 14.2810 15.0108 15.0108 k = 0.0000 0.2391-0.0000 ( 2219 PWs) bands (ev): -4.8608 -4.8608 -3.1688 -3.1688 1.8413 1.8413 3.9343 3.9343 4.1106 4.1106 4.7419 4.7419 6.2624 6.2624 6.7151 6.7151 6.9937 6.9937 7.3284 7.3284 7.7848 7.7848 8.2322 8.2322 8.4733 8.4733 8.8720 8.8720 9.3293 9.3293 9.3974 9.3974 12.7849 12.7849 13.4463 13.4463 14.1327 14.1327 15.0338 15.0338 k = 0.0000 0.2500-0.0000 ( 2223 PWs) bands (ev): -4.8308 -4.8308 -3.1770 -3.1770 1.8843 1.8843 3.9459 3.9459 4.1261 4.1261 4.6477 4.6477 6.2701 6.2701 6.6947 6.6947 6.9474 6.9474 7.3355 7.3355 7.7742 7.7742 8.2307 8.2307 8.4818 8.4818 8.9012 8.9012 9.3496 9.3496 9.4396 9.4396 12.7770 12.7770 13.4170 13.4170 13.9795 13.9795 15.0619 15.0619 k = 0.0000 0.2609-0.0000 ( 2221 PWs) bands (ev): -4.8005 -4.8005 -3.1852 -3.1852 1.9282 1.9282 3.9575 3.9575 4.1392 4.1392 4.5584 4.5584 6.2756 6.2756 6.6790 6.6790 6.8986 6.8986 7.3424 7.3424 7.7639 7.7639 8.2284 8.2284 8.4882 8.4882 8.9329 8.9329 9.3682 9.3682 9.4815 9.4815 12.7745 12.7745 13.3872 13.3872 13.8255 13.8255 15.0918 15.0918 k = 0.0000 0.2717-0.0000 ( 2221 PWs) bands (ev): -4.7700 -4.7700 -3.1934 -3.1934 1.9727 1.9727 3.9688 3.9688 4.1461 4.1461 4.4783 4.4783 6.2780 6.2780 6.6684 6.6684 6.8478 6.8478 7.3491 7.3491 7.7538 7.7538 8.2253 8.2253 8.4923 8.4923 8.9667 8.9667 9.3857 9.3857 9.5229 9.5229 12.7771 12.7771 13.3560 13.3560 13.6736 13.6736 15.1216 15.1216 k = 0.0000 0.2826-0.0000 ( 2217 PWs) bands (ev): -4.7394 -4.7394 -3.2016 -3.2016 2.0177 2.0177 3.9799 3.9799 4.1392 4.1392 4.4154 4.4154 6.2767 6.2767 6.6629 6.6629 6.7961 6.7961 7.3556 7.3556 7.7439 7.7439 8.2211 8.2211 8.4944 8.4944 9.0022 9.0022 9.4026 9.4026 9.5634 9.5634 12.7846 12.7846 13.3208 13.3208 13.5277 13.5277 15.1503 15.1503 k = 0.0000 0.2935-0.0000 ( 2219 PWs) bands (ev): -4.7088 -4.7088 -3.2096 -3.2096 2.0630 2.0630 3.9903 3.9903 4.1089 4.1089 4.3797 4.3797 6.2715 6.2715 6.6595 6.6595 6.7467 6.7467 7.3618 7.3618 7.7342 7.7342 8.2155 8.2155 8.4945 8.4945 9.0386 9.0386 9.4197 9.4197 9.6030 9.6030 12.7965 12.7965 13.2703 13.2703 13.4003 13.4003 15.1776 15.1776 k = 0.0000 0.3043-0.0000 ( 2217 PWs) bands (ev): -4.6786 -4.6786 -3.2175 -3.2175 2.1086 2.1086 3.9986 3.9986 4.0559 4.0559 4.3725 4.3725 6.2626 6.2626 6.6448 6.6448 6.7136 6.7136 7.3678 7.3678 7.7248 7.7248 8.2083 8.2083 8.4930 8.4930 9.0750 9.0750 9.4380 9.4380 9.6415 9.6415 12.8123 12.8123 13.1750 13.1750 13.3215 13.3215 15.2031 15.2031 k = 0.0000 0.3152-0.0000 ( 2217 PWs) bands (ev): -4.6487 -4.6487 -3.2251 -3.2251 2.1542 2.1542 3.9747 3.9747 4.0199 4.0199 4.3841 4.3841 6.2503 6.2503 6.6023 6.6023 6.7127 6.7127 7.3734 7.3734 7.7156 7.7156 8.1990 8.1990 8.4901 8.4901 9.1100 9.1100 9.4586 9.4586 9.6788 9.6788 12.8315 12.8315 13.0467 13.0467 13.2802 13.2802 15.2267 15.2267 k = 0.0000 0.3261-0.0000 ( 2214 PWs) bands (ev): -4.6193 -4.6193 -3.2326 -3.2326 2.1996 2.1996 3.9023 3.9023 4.0259 4.0259 4.4061 4.4061 6.2352 6.2352 6.5478 6.5478 6.7283 6.7283 7.3786 7.3786 7.7067 7.7067 8.1873 8.1873 8.4864 8.4864 9.1423 9.1423 9.4827 9.4827 9.7147 9.7147 12.8528 12.8528 12.9132 12.9132 13.2499 13.2499 15.2483 15.2483 k = 0.0000 0.3370-0.0000 ( 2214 PWs) bands (ev): -4.5906 -4.5906 -3.2398 -3.2398 2.2448 2.2448 3.8248 3.8248 4.0348 4.0348 4.4341 4.4341 6.2179 6.2179 6.4903 6.4903 6.7512 6.7512 7.3834 7.3834 7.6981 7.6981 8.1731 8.1731 8.4821 8.4821 9.1705 9.1705 9.5115 9.5115 9.7490 9.7490 12.7781 12.7781 12.8794 12.8794 13.2236 13.2236 15.2679 15.2679 k = 0.0000 0.3478-0.0000 ( 2218 PWs) bands (ev): -4.5628 -4.5628 -3.2467 -3.2467 2.2897 2.2897 3.7473 3.7473 4.0439 4.0439 4.4659 4.4659 6.1984 6.1984 6.4325 6.4325 6.7787 6.7787 7.3878 7.3878 7.6897 7.6897 8.1559 8.1559 8.4777 8.4777 9.1938 9.1938 9.5457 9.5457 9.7818 9.7818 12.6490 12.6490 12.9050 12.9050 13.1999 13.1999 15.2856 15.2856 k = 0.0000 0.3587-0.0000 ( 2212 PWs) bands (ev): -4.5360 -4.5360 -3.2533 -3.2533 2.3339 2.3339 3.6714 3.6714 4.0527 4.0527 4.5003 4.5003 6.1766 6.1766 6.3761 6.3761 6.8097 6.8097 7.3917 7.3917 7.6818 7.6818 8.1358 8.1358 8.4735 8.4735 9.2119 9.2119 9.5855 9.5855 9.8129 9.8129 12.5239 12.5239 12.9317 12.9317 13.1784 13.1784 15.3015 15.3015 k = 0.0000 0.3696-0.0000 ( 2206 PWs) bands (ev): -4.5104 -4.5104 -3.2595 -3.2595 2.3776 2.3776 3.5977 3.5977 4.0611 4.0611 4.5366 4.5366 6.1517 6.1517 6.3229 6.3229 6.8435 6.8435 7.3951 7.3951 7.6743 7.6743 8.1128 8.1128 8.4696 8.4696 9.2251 9.2251 9.6301 9.6301 9.8422 9.8422 12.4037 12.4037 12.9585 12.9585 13.1594 13.1594 15.3157 15.3157 k = 0.0000 0.3804-0.0000 ( 2204 PWs) bands (ev): -4.4862 -4.4862 -3.2654 -3.2654 2.4205 2.4205 3.5267 3.5267 4.0690 4.0690 4.5744 4.5744 6.1221 6.1221 6.2752 6.2752 6.8795 6.8795 7.3979 7.3979 7.6672 7.6672 8.0868 8.0868 8.4662 8.4662 9.2342 9.2342 9.6785 9.6785 9.8696 9.8696 12.2889 12.2889 12.9838 12.9838 13.1434 13.1434 15.3282 15.3282 k = 0.0000 0.3913-0.0000 ( 2196 PWs) bands (ev): -4.4634 -4.4634 -3.2708 -3.2708 2.4625 2.4625 3.4588 3.4588 4.0763 4.0763 4.6131 4.6131 6.0863 6.0863 6.2353 6.2353 6.9175 6.9175 7.4000 7.4000 7.6605 7.6605 8.0583 8.0583 8.4635 8.4635 9.2401 9.2401 9.7294 9.7294 9.8951 9.8951 12.1798 12.1798 13.0060 13.0060 13.1318 13.1318 15.3391 15.3391 k = 0.0000 0.4022-0.0000 ( 2186 PWs) bands (ev): -4.4423 -4.4423 -3.2758 -3.2758 2.5036 2.5036 3.3942 3.3942 4.0831 4.0831 4.6523 4.6523 6.0444 6.0444 6.2039 6.2039 6.9568 6.9568 7.4013 7.4013 7.6545 7.6545 8.0277 8.0277 8.4612 8.4612 9.2436 9.2436 9.7816 9.7816 9.9186 9.9186 12.0769 12.0769 13.0222 13.0222 13.1269 13.1269 15.3486 15.3486 k = 0.0000 0.4130-0.0000 ( 2186 PWs) bands (ev): -4.4229 -4.4229 -3.2803 -3.2803 2.5437 2.5437 3.3330 3.3330 4.0893 4.0893 4.6915 4.6915 5.9981 5.9981 6.1799 6.1799 6.9972 6.9972 7.4016 7.4016 7.6489 7.6489 7.9955 7.9955 8.4595 8.4595 9.2454 9.2454 9.8336 9.8336 9.9403 9.9403 11.9809 11.9809 13.0298 13.0298 13.1306 13.1306 15.3568 15.3568 k = 0.0000 0.4239-0.0000 ( 2196 PWs) bands (ev): -4.4055 -4.4055 -3.2844 -3.2844 2.5826 2.5826 3.2753 3.2753 4.0949 4.0949 4.7300 4.7300 5.9504 5.9504 6.1612 6.1612 7.0381 7.0381 7.4008 7.4008 7.6440 7.6440 7.9624 7.9624 8.4583 8.4583 9.2459 9.2459 9.8838 9.8838 9.9603 9.9603 11.8922 11.8922 13.0297 13.0297 13.1419 13.1419 15.3637 15.3637 k = 0.0000 0.4348-0.0000 ( 2194 PWs) bands (ev): -4.3902 -4.3902 -3.2879 -3.2879 2.6203 2.6203 3.2214 3.2214 4.0998 4.0998 4.7671 4.7671 5.9035 5.9035 6.1465 6.1465 7.0791 7.0791 7.3985 7.3985 7.6398 7.6398 7.9294 7.9294 8.4574 8.4574 9.2457 9.2457 9.9298 9.9298 9.9800 9.9800 11.8118 11.8118 13.0252 13.0252 13.1569 13.1569 15.3695 15.3695 k = 0.0000 0.4457-0.0000 ( 2198 PWs) bands (ev): -4.3770 -4.3770 -3.2910 -3.2910 2.6564 2.6564 3.1715 3.1715 4.1040 4.1040 4.8018 4.8018 5.8595 5.8595 6.1349 6.1349 7.1193 7.1193 7.3946 7.3946 7.6362 7.6362 7.8976 7.8976 8.4568 8.4568 9.2451 9.2451 9.9660 9.9660 10.0032 10.0032 11.7405 11.7405 13.0192 13.0192 13.1723 13.1723 15.3743 15.3743 k = 0.0000 0.4565-0.0000 ( 2194 PWs) bands (ev): -4.3660 -4.3660 -3.2935 -3.2935 2.6906 2.6906 3.1261 3.1261 4.1075 4.1075 4.8331 4.8331 5.8200 5.8200 6.1257 6.1257 7.1580 7.1580 7.3886 7.3886 7.6333 7.6333 7.8682 7.8682 8.4564 8.4564 9.2442 9.2442 9.9876 9.9876 10.0335 10.0335 11.6795 11.6795 13.0134 13.0134 13.1864 13.1864 15.3781 15.3781 k = 0.0000 0.4674-0.0000 ( 2192 PWs) bands (ev): -4.3574 -4.3574 -3.2954 -3.2954 2.7218 2.7218 3.0862 3.0862 4.1102 4.1102 4.8597 4.8597 5.7868 5.7868 6.1188 6.1188 7.1940 7.1940 7.3805 7.3805 7.6311 7.6311 7.8428 7.8428 8.4562 8.4562 9.2434 9.2434 10.0000 10.0000 10.0637 10.0637 11.6301 11.6301 13.0084 13.0084 13.1981 13.1981 15.3809 15.3809 k = 0.0000 0.4783-0.0000 ( 2192 PWs) bands (ev): -4.3513 -4.3513 -3.2968 -3.2968 2.7482 2.7482 3.0535 3.0535 4.1122 4.1122 4.8801 4.8801 5.7616 5.7616 6.1140 6.1140 7.2252 7.2252 7.3706 7.3706 7.6296 7.6296 7.8231 7.8231 8.4561 8.4561 9.2427 9.2427 10.0078 10.0078 10.0877 10.0877 11.5936 11.5936 13.0046 13.0046 13.2068 13.2068 15.3830 15.3830 k = 0.0000 0.4891-0.0000 ( 2196 PWs) bands (ev): -4.3475 -4.3475 -3.2977 -3.2977 2.7668 2.7668 3.0311 3.0311 4.1134 4.1134 4.8930 4.8930 5.7457 5.7457 6.1111 6.1111 7.2482 7.2482 7.3611 7.3611 7.6287 7.6287 7.8104 7.8104 8.4560 8.4560 9.2422 9.2422 10.0123 10.0123 10.1030 10.1030 11.5711 11.5711 13.0023 13.0023 13.2121 13.2121 15.3842 15.3842 k = 0.0000 0.5000-0.0000 ( 2202 PWs) bands (ev): -4.3463 -4.3463 -3.2980 -3.2980 2.7736 2.7736 3.0230 3.0230 4.1137 4.1137 4.8974 4.8974 5.7403 5.7403 6.1101 6.1101 7.2572 7.2572 7.3567 7.3567 7.6284 7.6284 7.8061 7.8061 8.4560 8.4560 9.2421 9.2421 10.0137 10.0137 10.1083 10.1083 11.5636 11.5636 13.0015 13.0015 13.2139 13.2139 15.3845 15.3845 k = 0.0000 0.5000-0.0000 ( 2202 PWs) bands (ev): -4.3463 -4.3463 -3.2980 -3.2980 2.7736 2.7736 3.0230 3.0230 4.1137 4.1137 4.8974 4.8974 5.7403 5.7403 6.1101 6.1101 7.2572 7.2572 7.3567 7.3567 7.6284 7.6284 7.8061 7.8061 8.4560 8.4560 9.2421 9.2421 10.0137 10.0137 10.1083 10.1083 11.5636 11.5636 13.0015 13.0015 13.2139 13.2139 15.3845 15.3845 k = 0.0109 0.5000-0.0000 ( 2202 PWs) bands (ev): -4.3453 -4.3453 -3.2982 -3.2982 2.7751 2.7751 3.0232 3.0232 4.1128 4.1128 4.8982 4.8982 5.7420 5.7420 6.1056 6.1056 7.2536 7.2536 7.3622 7.3622 7.6278 7.6278 7.8062 7.8062 8.4561 8.4561 9.2410 9.2410 10.0054 10.0054 10.1149 10.1149 11.5660 11.5660 12.9958 12.9958 13.2157 13.2157 15.3899 15.3899 k = 0.0217 0.5000-0.0000 ( 2202 PWs) bands (ev): -4.3423 -4.3423 -3.2989 -3.2989 2.7794 2.7794 3.0236 3.0236 4.1100 4.1100 4.9007 4.9007 5.7472 5.7472 6.0922 6.0922 7.2448 7.2448 7.3766 7.3766 7.6258 7.6258 7.8066 7.8066 8.4563 8.4563 9.2376 9.2376 9.9847 9.9847 10.1303 10.1303 11.5735 11.5735 12.9790 12.9790 13.2206 13.2206 15.4061 15.4061 k = 0.0326 0.5000-0.0000 ( 2194 PWs) bands (ev): -4.3373 -4.3373 -3.3000 -3.3000 2.7866 2.7866 3.0243 3.0243 4.1053 4.1053 4.9049 4.9049 5.7557 5.7557 6.0701 6.0701 7.2344 7.2344 7.3962 7.3962 7.6228 7.6228 7.8072 7.8072 8.4567 8.4567 9.2321 9.2321 9.9576 9.9576 10.1488 10.1488 11.5858 11.5858 12.9520 12.9520 13.2283 13.2283 15.4329 15.4329 k = 0.0435 0.5000-0.0000 ( 2190 PWs) bands (ev): -4.3303 -4.3303 -3.3016 -3.3016 2.7966 2.7966 3.0254 3.0254 4.0990 4.0990 4.9107 4.9107 5.7670 5.7670 6.0400 6.0400 7.2244 7.2244 7.4181 7.4181 7.6191 7.6191 7.8080 7.8080 8.4573 8.4573 9.2244 9.2244 9.9267 9.9267 10.1677 10.1677 11.6030 11.6030 12.9158 12.9158 13.2381 13.2381 15.4700 15.4700 k = 0.0543 0.5000-0.0000 ( 2190 PWs) bands (ev): -4.3214 -4.3214 -3.3036 -3.3036 2.8095 2.8095 3.0266 3.0266 4.0912 4.0912 4.9182 4.9182 5.7804 5.7804 6.0028 6.0028 7.2160 7.2160 7.4406 7.4406 7.6153 7.6153 7.8089 7.8089 8.4581 8.4581 9.2146 9.2146 9.8931 9.8931 10.1860 10.1860 11.6248 11.6248 12.8714 12.8714 13.2498 13.2498 15.5172 15.5172 k = 0.0652 0.5000-0.0000 ( 2188 PWs) bands (ev): -4.3106 -4.3106 -3.3061 -3.3061 2.8253 2.8253 3.0282 3.0282 4.0820 4.0820 4.9273 4.9273 5.7942 5.7942 5.9605 5.9605 7.2095 7.2095 7.4620 7.4620 7.6122 7.6122 7.8101 7.8101 8.4592 8.4592 9.2026 9.2026 9.8571 9.8571 10.2035 10.2035 11.6512 11.6512 12.8198 12.8198 13.2633 13.2633 15.5740 15.5740 k = 0.0761 0.5000-0.0000 ( 2192 PWs) bands (ev): -4.2978 -4.2978 -3.3090 -3.3090 2.8439 2.8439 3.0300 3.0300 4.0717 4.0717 4.9382 4.9382 5.8029 5.8029 5.9191 5.9191 7.2049 7.2049 7.4803 7.4803 7.6115 7.6115 7.8115 7.8115 8.4606 8.4606 9.1887 9.1887 9.8192 9.8192 10.2198 10.2198 11.6820 11.6820 12.7619 12.7619 13.2784 13.2784 15.6400 15.6400 k = 0.0870 0.5000-0.0000 ( 2196 PWs) bands (ev): -4.2832 -4.2832 -3.3123 -3.3123 2.8652 2.8652 3.0320 3.0320 4.0606 4.0606 4.9506 4.9506 5.7894 5.7894 5.8958 5.8958 7.2022 7.2022 7.4935 7.4935 7.6150 7.6150 7.8131 7.8131 8.4623 8.4623 9.1728 9.1728 9.7794 9.7794 10.2350 10.2350 11.7169 11.7169 12.6986 12.6986 13.2954 13.2954 15.7144 15.7144 k = 0.0978 0.5000-0.0000 ( 2196 PWs) bands (ev): -4.2668 -4.2668 -3.3160 -3.3160 2.8893 2.8893 3.0342 3.0342 4.0488 4.0488 4.9647 4.9647 5.7430 5.7430 5.9018 5.9018 7.2009 7.2009 7.4999 7.4999 7.6239 7.6239 7.8152 7.8152 8.4645 8.4645 9.1551 9.1551 9.7378 9.7378 10.2491 10.2491 11.7558 11.7558 12.6308 12.6308 13.3141 13.3141 15.7966 15.7966 k = 0.1087 0.5000-0.0000 ( 2192 PWs) bands (ev): -4.2485 -4.2485 -3.3200 -3.3200 2.9161 2.9161 3.0366 3.0366 4.0366 4.0366 4.9803 4.9803 5.6790 5.6790 5.9219 5.9219 7.2008 7.2008 7.5001 7.5001 7.6378 7.6378 7.8180 7.8180 8.4673 8.4673 9.1356 9.1356 9.6946 9.6946 10.2621 10.2621 11.7983 11.7983 12.5596 12.5596 13.3348 13.3348 15.8858 15.8858 k = 0.1196 0.5000-0.0000 ( 2192 PWs) bands (ev): -4.2286 -4.2286 -3.3245 -3.3245 2.9455 2.9455 3.0392 3.0392 4.0242 4.0242 4.9973 4.9973 5.6069 5.6069 5.9474 5.9474 7.2014 7.2014 7.4958 7.4958 7.6544 7.6544 7.8218 7.8218 8.4706 8.4706 9.1144 9.1144 9.6496 9.6496 10.2741 10.2741 11.8440 11.8440 12.4858 12.4858 13.3573 13.3573 15.9808 15.9808 k = 0.1304 0.5000-0.0000 ( 2192 PWs) bands (ev): -4.2069 -4.2069 -3.3293 -3.3293 2.9776 2.9776 3.0419 3.0419 4.0117 4.0117 5.0157 5.0157 5.5298 5.5298 5.9752 5.9752 7.2022 7.2022 7.4889 7.4889 7.6714 7.6714 7.8273 7.8273 8.4748 8.4748 9.0918 9.0918 9.6031 9.6031 10.2851 10.2851 11.8923 11.8923 12.4105 12.4105 13.3818 13.3818 16.0802 16.0802 k = 0.1413 0.5000-0.0000 ( 2196 PWs) bands (ev): -4.1837 -4.1837 -3.3344 -3.3344 3.0120 3.0120 3.0450 3.0450 3.9995 3.9995 5.0349 5.0349 5.4495 5.4495 6.0044 6.0044 7.2027 7.2027 7.4807 7.4807 7.6869 7.6869 7.8352 7.8352 8.4799 8.4799 9.0679 9.0679 9.5550 9.5550 10.2953 10.2953 11.9423 11.9423 12.3352 12.3352 13.4083 13.4083 16.1796 16.1796 k = 0.1522 0.5000-0.0000 ( 2200 PWs) bands (ev): -4.1589 -4.1589 -3.3398 -3.3398 3.0440 3.0440 3.0530 3.0530 3.9876 3.9876 5.0542 5.0542 5.3677 5.3677 6.0344 6.0344 7.2024 7.2024 7.4724 7.4724 7.6995 7.6995 7.8462 7.8462 8.4860 8.4860 9.0429 9.0429 9.5054 9.5054 10.3047 10.3047 11.9916 11.9916 12.2627 12.2627 13.4368 13.4368 16.2287 16.2287 k = 0.1630 0.5000-0.0000 ( 2196 PWs) bands (ev): -4.1327 -4.1327 -3.3455 -3.3455 3.0497 3.0497 3.0898 3.0898 3.9762 3.9762 5.0710 5.0710 5.2877 5.2877 6.0645 6.0645 7.2008 7.2008 7.4644 7.4644 7.7081 7.7081 7.8606 7.8606 8.4931 8.4931 9.0172 9.0172 9.4542 9.4542 10.3134 10.3134 12.0317 12.0317 12.2017 12.2017 13.4672 13.4672 16.1185 16.1185 k = 0.1739 0.5000-0.0000 ( 2184 PWs) bands (ev): -4.1050 -4.1050 -3.3514 -3.3514 3.0528 3.0528 3.1316 3.1316 3.9654 3.9654 5.0756 5.0756 5.2196 5.2196 6.0946 6.0946 7.1976 7.1976 7.4572 7.4572 7.7128 7.7128 7.8782 7.8782 8.5014 8.5014 8.9911 8.9911 9.4016 9.4016 10.3214 10.3214 12.0325 12.0325 12.1826 12.1826 13.4996 13.4996 15.9842 15.9842 k = 0.1848 0.5000-0.0000 ( 2184 PWs) bands (ev): -4.0761 -4.0761 -3.3575 -3.3575 3.0558 3.0558 3.1757 3.1757 3.9552 3.9552 5.0419 5.0419 5.1903 5.1903 6.1243 6.1243 7.1923 7.1923 7.4512 7.4512 7.7138 7.7138 7.8981 7.8981 8.5108 8.5108 8.9652 8.9652 9.3476 9.3476 10.3289 10.3289 11.9820 11.9820 12.2173 12.2173 13.5340 13.5340 15.8479 15.8479 k = 0.1957 0.5000-0.0000 ( 2188 PWs) bands (ev): -4.0460 -4.0460 -3.3639 -3.3639 3.0588 3.0588 3.2219 3.2219 3.9458 3.9458 4.9704 4.9704 5.1997 5.1997 6.1533 6.1533 7.1848 7.1848 7.4464 7.4464 7.7117 7.7117 7.9195 7.9195 8.5209 8.5209 8.9402 8.9402 9.2923 9.2923 10.3357 10.3357 11.9147 11.9147 12.2714 12.2714 13.5702 13.5702 15.7121 15.7121 k = 0.2065 0.5000-0.0000 ( 2192 PWs) bands (ev): -4.0148 -4.0148 -3.3704 -3.3704 3.0617 3.0617 3.2700 3.2700 3.9370 3.9370 4.8861 4.8861 5.2234 5.2234 6.1814 6.1814 7.1752 7.1752 7.4427 7.4427 7.7070 7.7070 7.9415 7.9415 8.5311 8.5311 8.9173 8.9173 9.2357 9.2357 10.3422 10.3422 11.8441 11.8441 12.3310 12.3310 13.6083 13.6083 15.5782 15.5782 k = 0.2174 0.5000-0.0000 ( 2184 PWs) bands (ev): -3.9826 -3.9826 -3.3771 -3.3771 3.0645 3.0645 3.3200 3.3200 3.9289 3.9289 4.7984 4.7984 5.2526 5.2526 6.2085 6.2085 7.1635 7.1635 7.4399 7.4399 7.7001 7.7001 7.9634 7.9634 8.5402 8.5402 8.8981 8.8981 9.1782 9.1782 10.3482 10.3482 11.7740 11.7740 12.3923 12.3923 13.6481 13.6481 15.4471 15.4471 k = 0.2283 0.5000-0.0000 ( 2180 PWs) bands (ev): -3.9495 -3.9495 -3.3838 -3.3838 3.0673 3.0673 3.3714 3.3714 3.9214 3.9214 4.7104 4.7104 5.2848 5.2848 6.2342 6.2342 7.1498 7.1498 7.4378 7.4378 7.6913 7.6913 7.9845 7.9845 8.5464 8.5464 8.8844 8.8844 9.1201 9.1201 10.3538 10.3538 11.7055 11.7055 12.4534 12.4534 13.6895 13.6895 15.3199 15.3199 k = 0.2391 0.5000-0.0000 ( 2184 PWs) bands (ev): -3.9158 -3.9158 -3.3907 -3.3907 3.0699 3.0699 3.4240 3.4240 3.9140 3.9140 4.6236 4.6236 5.3194 5.3194 6.2586 6.2586 7.1344 7.1344 7.4362 7.4362 7.6807 7.6807 8.0045 8.0045 8.5475 8.5475 8.8782 8.8782 9.0624 9.0624 10.3591 10.3591 11.6393 11.6393 12.5129 12.5129 13.7324 13.7324 15.1979 15.1979 k = 0.2500 0.5000-0.0000 ( 2188 PWs) bands (ev): -3.8814 -3.8814 -3.3976 -3.3976 3.0724 3.0724 3.4775 3.4775 3.9066 3.9066 4.5395 4.5395 5.3558 5.3558 6.2814 6.2814 7.1175 7.1175 7.4346 7.4346 7.6685 7.6685 8.0230 8.0230 8.5417 8.5417 8.8789 8.8789 9.0078 9.0078 10.3641 10.3641 11.5758 11.5758 12.5693 12.5693 13.7766 13.7766 15.0825 15.0825 k = 0.2609 0.5000-0.0000 ( 2192 PWs) bands (ev): -3.8466 -3.8466 -3.4045 -3.4045 3.0748 3.0748 3.5311 3.5311 3.8984 3.8984 4.4597 4.4597 5.3939 5.3939 6.3026 6.3026 7.0993 7.0993 7.4330 7.4330 7.6547 7.6547 8.0398 8.0398 8.5281 8.5281 8.8758 8.8758 8.9684 8.9684 10.3689 10.3689 11.5153 11.5153 12.6211 12.6211 13.8218 13.8218 14.9755 14.9755 k = 0.2717 0.5000-0.0000 ( 2184 PWs) bands (ev): -3.8114 -3.8114 -3.4113 -3.4113 3.0771 3.0771 3.5840 3.5840 3.8884 3.8884 4.3861 4.3861 5.4335 5.4335 6.3220 6.3220 7.0799 7.0799 7.4311 7.4311 7.6394 7.6394 8.0548 8.0548 8.5074 8.5074 8.8435 8.8435 8.9694 8.9694 10.3734 10.3734 11.4579 11.4579 12.6662 12.6662 13.8677 13.8677 14.8790 14.8790 k = 0.2826 0.5000-0.0000 ( 2188 PWs) bands (ev): -3.7761 -3.7761 -3.4181 -3.4181 3.0792 3.0792 3.6349 3.6349 3.8756 3.8756 4.3215 4.3215 5.4746 5.4746 6.3398 6.3398 7.0593 7.0593 7.4288 7.4288 7.6226 7.6226 8.0681 8.0681 8.4810 8.4810 8.7905 8.7905 9.0011 9.0011 10.3777 10.3777 11.4039 11.4039 12.7024 12.7024 13.9141 13.9141 14.7954 14.7954 k = 0.2935 0.5000-0.0000 ( 2180 PWs) bands (ev): -3.7408 -3.7408 -3.4248 -3.4248 3.0812 3.0812 3.6810 3.6810 3.8594 3.8594 4.2695 4.2695 5.5171 5.5171 6.3557 6.3557 7.0377 7.0377 7.4260 7.4260 7.6044 7.6044 8.0795 8.0795 8.4501 8.4501 8.7323 8.7323 9.0470 9.0470 10.3818 10.3818 11.3532 11.3532 12.7274 12.7274 13.9607 13.9607 14.7274 14.7274 k = 0.3043 0.5000-0.0000 ( 2180 PWs) bands (ev): -3.7058 -3.7058 -3.4313 -3.4313 3.0830 3.0830 3.7155 3.7155 3.8429 3.8429 4.2335 4.2335 5.5609 5.5609 6.3698 6.3698 7.0151 7.0151 7.4226 7.4226 7.5847 7.5847 8.0892 8.0892 8.4157 8.4157 8.6736 8.6736 9.1019 9.1019 10.3857 10.3857 11.3059 11.3059 12.7387 12.7387 14.0072 14.0072 14.6772 14.6772 k = 0.3152 0.5000-0.0000 ( 2182 PWs) bands (ev): -3.6711 -3.6711 -3.4377 -3.4377 3.0846 3.0846 3.7222 3.7222 3.8398 3.8398 4.2160 4.2160 5.6059 5.6059 6.3822 6.3822 6.9915 6.9915 7.4188 7.4188 7.5635 7.5635 8.0972 8.0972 8.3787 8.3787 8.6161 8.6161 9.1637 9.1637 10.3896 10.3896 11.2621 11.2621 12.7344 12.7344 14.0534 14.0534 14.6470 14.6470 k = 0.3261 0.5000-0.0000 ( 2182 PWs) bands (ev): -3.6370 -3.6370 -3.4439 -3.4439 3.0860 3.0860 3.6943 3.6943 3.8570 3.8570 4.2172 4.2172 5.6520 5.6520 6.3929 6.3929 6.9669 6.9669 7.4144 7.4144 7.5410 7.5410 8.1034 8.1034 8.3394 8.3394 8.5611 8.5611 9.2311 9.2311 10.3933 10.3933 11.2216 11.2216 12.7134 12.7134 14.0997 14.0997 14.6373 14.6373 k = 0.3370 0.5000-0.0000 ( 2188 PWs) bands (ev): -3.6037 -3.6037 -3.4497 -3.4497 3.0873 3.0873 3.6477 3.6477 3.8802 3.8802 4.2350 4.2350 5.6993 5.6993 6.4019 6.4019 6.9412 6.9412 7.4095 7.4095 7.5169 7.5169 8.1074 8.1074 8.2986 8.2986 8.5096 8.5096 9.3032 9.3032 10.3969 10.3969 11.1843 11.1843 12.6757 12.6757 14.1462 14.1462 14.6478 14.6478 k = 0.3478 0.5000-0.0000 ( 2192 PWs) bands (ev): -3.5714 -3.5714 -3.4551 -3.4551 3.0884 3.0884 3.5938 3.5938 3.9013 3.9013 4.2663 4.2663 5.7475 5.7475 6.4094 6.4094 6.9144 6.9144 7.4041 7.4041 7.4915 7.4915 8.1084 8.1084 8.2575 8.2575 8.4625 8.4625 9.3793 9.3793 10.4006 10.4006 11.1503 11.1503 12.6225 12.6225 14.1932 14.1932 14.6768 14.6768 k = 0.3587 0.5000-0.0000 ( 2192 PWs) bands (ev): -3.5407 -3.5407 -3.4599 -3.4599 3.0893 3.0893 3.5374 3.5374 3.9190 3.9190 4.3072 4.3072 5.7965 5.7965 6.4154 6.4154 6.8865 6.8865 7.3982 7.3982 7.4648 7.4648 8.1041 8.1041 8.2190 8.2190 8.4200 8.4200 9.4587 9.4587 10.4042 10.4042 11.1195 11.1195 12.5556 12.5556 14.2409 14.2409 14.7221 14.7221 k = 0.3696 0.5000-0.0000 ( 2200 PWs) bands (ev): -3.5124 -3.5124 -3.4634 -3.4634 3.0901 3.0901 3.4811 3.4811 3.9335 3.9335 4.3546 4.3546 5.8464 5.8464 6.4201 6.4201 6.8576 6.8576 7.3914 7.3914 7.4373 7.4373 8.0900 8.0900 8.1887 8.1887 8.3823 8.3823 9.5409 9.5409 10.4079 10.4079 11.0916 11.0916 12.4776 12.4776 14.2889 14.2889 14.7814 14.7814 k = 0.3804 0.5000-0.0000 ( 2204 PWs) bands (ev): -3.4904 -3.4904 -3.4616 -3.4616 3.0906 3.0906 3.4264 3.4264 3.9457 3.9457 4.4058 4.4058 5.8969 5.8969 6.4237 6.4237 6.8275 6.8275 7.3819 7.3819 7.4109 7.4109 8.0625 8.0625 8.1712 8.1712 8.3490 8.3490 9.6251 9.6251 10.4118 10.4118 11.0666 11.0666 12.3909 12.3909 14.3364 14.3364 14.8528 14.8528 k = 0.3913 0.5000-0.0000 ( 2196 PWs) bands (ev): -3.4836 -3.4836 -3.4459 -3.4459 3.0908 3.0908 3.3746 3.3746 3.9563 3.9563 4.4586 4.4586 5.9478 5.9478 6.4263 6.4263 6.7964 6.7964 7.3630 7.3630 7.3925 7.3925 8.0261 8.0261 8.1635 8.1635 8.3198 8.3198 9.7107 9.7107 10.4160 10.4160 11.0443 11.0443 12.2979 12.2979 14.3829 14.3829 14.9345 14.9345 k = 0.4022 0.5000-0.0000 ( 2196 PWs) bands (ev): -3.4850 -3.4850 -3.4237 -3.4237 3.0907 3.0907 3.3263 3.3263 3.9656 3.9656 4.5113 4.5113 5.9991 5.9991 6.4281 6.4281 6.7643 6.7643 7.3338 7.3338 7.3832 7.3832 7.9871 7.9871 8.1603 8.1603 8.2945 8.2945 9.7969 9.7969 10.4208 10.4208 11.0246 11.0246 12.2008 12.2008 14.4272 14.4272 15.0251 15.0251 k = 0.4130 0.5000-0.0000 ( 2192 PWs) bands (ev): -3.4879 -3.4879 -3.4017 -3.4017 3.0903 3.0903 3.2823 3.2823 3.9739 3.9739 4.5627 4.5627 6.0506 6.0506 6.4293 6.4293 6.7312 6.7312 7.3010 7.3010 7.3768 7.3768 7.9491 7.9491 8.1588 8.1588 8.2727 8.2727 9.8824 9.8824 10.4264 10.4264 11.0075 11.0075 12.1016 12.1016 14.4689 14.4689 15.1235 15.1235 k = 0.4239 0.5000-0.0000 ( 2192 PWs) bands (ev): -3.4908 -3.4908 -3.3814 -3.3814 3.0894 3.0894 3.2431 3.2431 3.9812 3.9812 4.6115 4.6115 6.1019 6.1019 6.4301 6.4301 6.6974 6.6974 7.2672 7.2672 7.3716 7.3716 7.9141 7.9141 8.1580 8.1580 8.2541 8.2541 9.9657 9.9657 10.4334 10.4334 10.9926 10.9926 12.0024 12.0024 14.5070 14.5070 15.2287 15.2287 k = 0.4348 0.5000-0.0000 ( 2196 PWs) bands (ev): -3.4936 -3.4936 -3.3633 -3.3633 3.0877 3.0877 3.2093 3.2093 3.9876 3.9876 4.6565 4.6565 6.1529 6.1529 6.4306 6.4306 6.6628 6.6628 7.2336 7.2336 7.3671 7.3671 7.8829 7.8829 8.1573 8.1573 8.2387 8.2387 10.0449 10.0449 10.4425 10.4425 10.9800 10.9800 11.9053 11.9053 14.5412 14.5412 15.3397 15.3397 k = 0.4457 0.5000-0.0000 ( 2192 PWs) bands (ev): -3.4960 -3.4960 -3.3476 -3.3476 3.0851 3.0851 3.1815 3.1815 3.9932 3.9932 4.6968 4.6968 6.2032 6.2032 6.4310 6.4310 6.6276 6.6276 7.2014 7.2014 7.3633 7.3633 7.8563 7.8563 8.1564 8.1564 8.2264 8.2264 10.1170 10.1170 10.4549 10.4549 10.9696 10.9696 11.8125 11.8125 14.5709 14.5709 15.4557 15.4557 k = 0.4565 0.5000-0.0000 ( 2198 PWs) bands (ev): -3.4980 -3.4980 -3.3346 -3.3346 3.0812 3.0812 3.1601 3.1601 3.9978 3.9978 4.7314 4.7314 6.2524 6.2524 6.4313 6.4313 6.5916 6.5916 7.1720 7.1720 7.3601 7.3601 7.8344 7.8344 8.1553 8.1553 8.2168 8.2168 10.1785 10.1785 10.4715 10.4715 10.9612 10.9612 11.7270 11.7270 14.5958 14.5958 15.5757 15.5757 k = 0.4674 0.5000-0.0000 ( 2194 PWs) bands (ev): -3.4996 -3.4996 -3.3243 -3.3243 3.0763 3.0763 3.1452 3.1452 4.0014 4.0014 4.7594 4.7594 6.3003 6.3003 6.4316 6.4316 6.5549 6.5549 7.1469 7.1469 7.3576 7.3576 7.8174 7.8174 8.1542 8.1542 8.2098 8.2098 10.2260 10.2260 10.4924 10.4924 10.9547 10.9547 11.6525 11.6525 14.6155 14.6155 15.6984 15.6984 k = 0.4783 0.5000-0.0000 ( 2190 PWs) bands (ev): -3.5007 -3.5007 -3.3169 -3.3169 3.0712 3.0712 3.1359 3.1359 4.0041 4.0041 4.7800 4.7800 6.3464 6.3464 6.4319 6.4319 6.5172 6.5172 7.1276 7.1276 7.3558 7.3558 7.8053 7.8053 8.1531 8.1531 8.2052 8.2052 10.2582 10.2582 10.5147 10.5147 10.9502 10.9502 11.5935 11.5935 14.6297 14.6297 15.8215 15.8215 k = 0.4891 0.5000-0.0000 ( 2188 PWs) bands (ev): -3.5014 -3.5014 -3.3125 -3.3125 3.0674 3.0674 3.1311 3.1311 4.0057 4.0057 4.7926 4.7926 6.3898 6.3898 6.4323 6.4323 6.4790 6.4790 7.1154 7.1154 7.3547 7.3547 7.7981 7.7981 8.1523 8.1523 8.2025 8.2025 10.2761 10.2761 10.5324 10.5324 10.9475 10.9475 11.5551 11.5551 14.6384 14.6384 15.9371 15.9371 k = 0.5000 0.5000-0.0000 ( 2188 PWs) bands (ev): -3.5016 -3.5016 -3.3110 -3.3110 3.0660 3.0660 3.1296 3.1296 4.0062 4.0062 4.7968 4.7968 6.4188 6.4188 6.4351 6.4351 6.4491 6.4491 7.1112 7.1112 7.3543 7.3543 7.7957 7.7957 8.1520 8.1520 8.2017 8.2017 10.2818 10.2818 10.5392 10.5392 10.9466 10.9466 11.5417 11.5417 14.6412 14.6412 16.0021 16.0021 k = 0.5000 0.5000-0.0000 ( 2188 PWs) bands (ev): -3.5016 -3.5016 -3.3110 -3.3110 3.0660 3.0660 3.1296 3.1296 4.0062 4.0062 4.7968 4.7968 6.4188 6.4188 6.4351 6.4351 6.4491 6.4491 7.1112 7.1112 7.3543 7.3543 7.7957 7.7957 8.1520 8.1520 8.2017 8.2017 10.2818 10.2818 10.5392 10.5392 10.9466 10.9466 11.5417 11.5417 14.6412 14.6412 16.0021 16.0021 k = 0.4923 0.4923-0.0000 ( 2188 PWs) bands (ev): -3.5014 -3.5014 -3.3125 -3.3125 3.0675 3.0675 3.1311 3.1311 4.0057 4.0057 4.7926 4.7926 6.3894 6.3894 6.4330 6.4330 6.4787 6.4787 7.1154 7.1154 7.3547 7.3547 7.7981 7.7981 8.1523 8.1523 8.2025 8.2025 10.2762 10.2762 10.5323 10.5323 10.9475 10.9475 11.5552 11.5552 14.6383 14.6383 15.9374 15.9374 k = 0.4846 0.4846-0.0000 ( 2186 PWs) bands (ev): -3.5007 -3.5007 -3.3169 -3.3169 3.0717 3.0717 3.1355 3.1355 4.0041 4.0041 4.7799 4.7799 6.3448 6.3448 6.4349 6.4349 6.5158 6.5158 7.1276 7.1277 7.3558 7.3558 7.8052 7.8052 8.1532 8.1532 8.2052 8.2052 10.2591 10.2591 10.5134 10.5134 10.9502 10.9502 11.5940 11.5940 14.6297 14.6297 15.8233 15.8233 k = 0.4769 0.4769-0.0000 ( 2190 PWs) bands (ev): -3.4996 -3.4996 -3.3244 -3.3244 3.0787 3.0787 3.1428 3.1428 4.0014 4.0014 4.7592 4.7592 6.2968 6.2968 6.4386 6.4386 6.5516 6.5516 7.1471 7.1471 7.3576 7.3576 7.8168 7.8168 8.1548 8.1548 8.2097 8.2097 10.2300 10.2300 10.4866 10.4866 10.9548 10.9548 11.6545 11.6545 14.6154 14.6154 15.7034 15.7034 k = 0.4692 0.4692-0.0000 ( 2198 PWs) bands (ev): -3.4980 -3.4980 -3.3347 -3.3347 3.0881 3.0881 3.1534 3.1534 3.9977 3.9977 4.7310 4.7310 6.2463 6.2463 6.4439 6.4439 6.5856 6.5856 7.1726 7.1726 7.3602 7.3602 7.8324 7.8324 8.1572 8.1572 8.2165 8.2165 10.1890 10.1890 10.4560 10.4560 10.9612 10.9612 11.7325 11.7325 14.5955 14.5955 15.5851 15.5851 k = 0.4615 0.4615-0.0000 ( 2194 PWs) bands (ev): -3.4959 -3.4959 -3.3479 -3.3479 3.0997 3.0997 3.1672 3.1672 3.9929 3.9929 4.6960 4.6960 6.1936 6.1936 6.4512 6.4512 6.6181 6.6181 7.2026 7.2026 7.3636 7.3636 7.8512 7.8512 8.1608 8.1608 8.2259 8.2259 10.1374 10.1374 10.4245 10.4245 10.9697 10.9697 11.8241 11.8241 14.5702 14.5702 15.4704 15.4704 k = 0.4538 0.4538-0.0000 ( 2200 PWs) bands (ev): -3.4935 -3.4935 -3.3639 -3.3639 3.1132 3.1132 3.1845 3.1845 3.9872 3.9872 4.6551 4.6551 6.1393 6.1393 6.4603 6.4603 6.6491 6.6491 7.2357 7.2357 7.3678 7.3678 7.8723 7.8723 8.1661 8.1661 8.2383 8.2383 10.0772 10.0772 10.3928 10.3928 10.9802 10.9802 11.9263 11.9263 14.5398 14.5398 15.3603 15.3603 k = 0.4462 0.4462-0.0000 ( 2196 PWs) bands (ev): -3.4907 -3.4907 -3.3824 -3.3824 3.1282 3.1282 3.2054 3.2054 3.9804 3.9804 4.6090 4.6090 6.0836 6.0836 6.4714 6.4714 6.6788 6.6788 7.2703 7.2703 7.3733 7.3733 7.8942 7.8942 8.1736 8.1736 8.2543 8.2543 10.0111 10.0111 10.3607 10.3607 10.9928 10.9928 12.0369 12.0369 14.5046 14.5046 15.2550 15.2550 k = 0.4385 0.4385-0.0000 ( 2198 PWs) bands (ev): -3.4877 -3.4877 -3.4033 -3.4033 3.1445 3.1445 3.2300 3.2300 3.9725 3.9725 4.5589 4.5589 6.0268 6.0268 6.4845 6.4845 6.7072 6.7072 7.3044 7.3044 7.3808 7.3808 7.9156 7.9156 8.1838 8.1838 8.2747 8.2747 9.9412 9.9412 10.3277 10.3277 11.0075 11.0075 12.1542 12.1542 14.4649 14.4649 15.1549 15.1549 k = 0.4308 0.4308-0.0000 ( 2196 PWs) bands (ev): -3.4849 -3.4849 -3.4261 -3.4261 3.1619 3.1619 3.2581 3.2581 3.9636 3.9636 4.5056 4.5056 5.9693 5.9693 6.4995 6.4995 6.7342 6.7342 7.3345 7.3345 7.3928 7.3928 7.9350 7.9350 8.1970 8.1970 8.3005 8.3005 9.8694 9.8694 10.2933 10.2933 11.0245 11.0245 12.2772 12.2772 14.4211 14.4211 15.0600 15.0600 k = 0.4231 0.4231-0.0000 ( 2196 PWs) bands (ev): -3.4842 -3.4842 -3.4489 -3.4489 3.1800 3.1800 3.2896 3.2896 3.9535 3.9535 4.4504 4.4504 5.9112 5.9112 6.5163 6.5163 6.7599 6.7599 7.3559 7.3559 7.4132 7.4132 7.9515 7.9515 8.2127 8.2127 8.3326 8.3326 9.7968 9.7968 10.2572 10.2572 11.0437 11.0437 12.4049 12.4049 14.3737 14.3737 14.9705 14.9705 k = 0.4154 0.4154-0.0000 ( 2196 PWs) bands (ev): -3.4944 -3.4944 -3.4625 -3.4625 3.1985 3.1985 3.3244 3.3244 3.9422 3.9422 4.3944 4.3944 5.8528 5.8528 6.5349 6.5349 6.7842 6.7842 7.3682 7.3682 7.4416 7.4416 7.9649 7.9649 8.2302 8.2302 8.3715 8.3715 9.7245 9.7245 10.2192 10.2192 11.0653 11.0653 12.5365 12.5365 14.3230 14.3230 14.8863 14.8863 k = 0.4077 0.4077-0.0000 ( 2196 PWs) bands (ev): -3.5200 -3.5200 -3.4625 -3.4625 3.2172 3.2172 3.3621 3.3621 3.9293 3.9293 4.3389 4.3389 5.7942 5.7942 6.5550 6.5550 6.8072 6.8072 7.3755 7.3755 7.4733 7.4733 7.9757 7.9757 8.2488 8.2488 8.4172 8.4172 9.6533 9.6533 10.1794 10.1794 11.0892 11.0892 12.6716 12.6716 14.2695 14.2695 14.8076 14.8076 k = 0.4000 0.4000-0.0000 ( 2196 PWs) bands (ev): -3.5513 -3.5513 -3.4583 -3.4583 3.2354 3.2354 3.4026 3.4026 3.9149 3.9149 4.2854 4.2854 5.7357 5.7357 6.5766 6.5766 6.8289 6.8289 7.3804 7.3804 7.5051 7.5051 7.9848 7.9848 8.2679 8.2679 8.4688 8.4688 9.5837 9.5837 10.1378 10.1378 11.1156 11.1156 12.8095 12.8095 14.2138 14.2138 14.7343 14.7343 k = 0.3923 0.3923-0.0000 ( 2192 PWs) bands (ev): -3.5854 -3.5854 -3.4529 -3.4529 3.2523 3.2523 3.4454 3.4454 3.8985 3.8985 4.2356 4.2356 5.6772 5.6772 6.5995 6.5995 6.8492 6.8492 7.3837 7.3837 7.5360 7.5360 7.9931 7.9931 8.2870 8.2870 8.5251 8.5251 9.5163 9.5163 10.0946 10.0946 11.1445 11.1445 12.9498 12.9498 14.1561 14.1561 14.6666 14.6666 k = 0.3846 0.3846-0.0000 ( 2192 PWs) bands (ev): -3.6216 -3.6216 -3.4467 -3.4467 3.2669 3.2669 3.4901 3.4901 3.8805 3.8805 4.1912 4.1912 5.6190 5.6190 6.6235 6.6235 6.8681 6.8681 7.3855 7.3855 7.5653 7.5653 8.0015 8.0015 8.3058 8.3058 8.5849 8.5849 9.4515 9.4515 10.0500 10.0500 11.1759 11.1759 13.0919 13.0919 14.0970 14.0970 14.6048 14.6048 k = 0.3769 0.3769-0.0000 ( 2190 PWs) bands (ev): -3.6596 -3.6596 -3.4400 -3.4400 3.2776 3.2776 3.5362 3.5362 3.8616 3.8616 4.1538 4.1538 5.5612 5.5612 6.6486 6.6486 6.8857 6.8857 7.3858 7.3858 7.5929 7.5929 8.0105 8.0105 8.3242 8.3242 8.6470 8.6470 9.3897 9.3897 10.0044 10.0044 11.2098 11.2098 13.2352 13.2352 14.0367 14.0367 14.5494 14.5494 k = 0.3692 0.3692-0.0000 ( 2186 PWs) bands (ev): -3.6991 -3.6991 -3.4328 -3.4328 3.2824 3.2824 3.5827 3.5827 3.8436 3.8436 4.1244 4.1244 5.5038 5.5038 6.6745 6.6745 6.9020 6.9020 7.3846 7.3846 7.6189 7.6189 8.0206 8.0206 8.3417 8.3417 8.7103 8.7103 9.3314 9.3314 9.9580 9.9580 11.2462 11.2462 13.3786 13.3786 13.9756 13.9756 14.5009 14.5009 k = 0.3615 0.3615-0.0000 ( 2186 PWs) bands (ev): -3.7399 -3.7399 -3.4253 -3.4253 3.2794 3.2794 3.6280 3.6280 3.8301 3.8301 4.1037 4.1037 5.4470 5.4470 6.7012 6.7012 6.9169 6.9169 7.3819 7.3819 7.6434 7.6434 8.0319 8.0319 8.3578 8.3578 8.7735 8.7735 9.2772 9.2772 9.9113 9.9113 11.2850 11.2850 13.5207 13.5207 13.9143 13.9143 14.4606 14.4606 k = 0.3538 0.3538-0.0000 ( 2190 PWs) bands (ev): -3.7819 -3.7819 -3.4174 -3.4174 3.2664 3.2664 3.6691 3.6691 3.8259 3.8259 4.0918 4.0918 5.3907 5.3907 6.7284 6.7284 6.9304 6.9304 7.3775 7.3775 7.6666 7.6666 8.0446 8.0446 8.3720 8.3720 8.8357 8.8357 9.2276 9.2276 9.8649 9.8649 11.3263 11.3263 13.6579 13.6579 13.8547 13.8547 14.4300 14.4300 k = 0.3462 0.3462-0.0000 ( 2184 PWs) bands (ev): -3.8250 -3.8250 -3.4092 -3.4092 3.2424 3.2424 3.7017 3.7017 3.8368 3.8368 4.0886 4.0886 5.3351 5.3351 6.7560 6.7560 6.9425 6.9425 7.3717 7.3717 7.6888 7.6888 8.0584 8.0584 8.3836 8.3836 8.8956 8.8956 9.1832 9.1832 9.8194 9.8194 11.3699 11.3699 13.7555 13.7555 13.8284 13.8284 14.4123 14.4123 k = 0.3385 0.3385-0.0000 ( 2176 PWs) bands (ev): -3.8690 -3.8690 -3.4006 -3.4006 3.2077 3.2077 3.7233 3.7233 3.8644 3.8644 4.0945 4.0945 5.2803 5.2803 6.7840 6.7840 6.9531 6.9531 7.3646 7.3646 7.7103 7.7103 8.0732 8.0732 8.3920 8.3920 8.9521 8.9521 9.1448 9.1448 9.7755 9.7755 11.4159 11.4159 13.7152 13.7152 13.9279 13.9279 14.4135 14.4135 k = 0.3308 0.3308-0.0000 ( 2176 PWs) bands (ev): -3.9138 -3.9138 -3.3917 -3.3917 3.1635 3.1635 3.7372 3.7372 3.9037 3.9037 4.1100 4.1100 5.2263 5.2263 6.8121 6.8121 6.9622 6.9622 7.3565 7.3565 7.7312 7.7312 8.0887 8.0887 8.3966 8.3966 9.0035 9.0035 9.1131 9.1131 9.7344 9.7344 11.4640 11.4640 13.6547 13.6547 14.0257 14.0257 14.4431 14.4431 k = 0.3231 0.3231-0.0000 ( 2190 PWs) bands (ev): -3.9592 -3.9592 -3.3826 -3.3826 3.1119 3.1119 3.7473 3.7473 3.9485 3.9485 4.1356 4.1356 5.1732 5.1732 6.8402 6.8402 6.9697 6.9697 7.3476 7.3476 7.7518 7.7518 8.1047 8.1047 8.3966 8.3966 9.0464 9.0464 9.0903 9.0903 9.6973 9.6973 11.5142 11.5142 13.5930 13.5930 14.0942 14.0942 14.5097 14.5097 k = 0.3154 0.3154-0.0000 ( 2186 PWs) bands (ev): -4.0051 -4.0051 -3.3732 -3.3732 3.0546 3.0546 3.7552 3.7552 3.9952 3.9952 4.1712 4.1712 5.1211 5.1211 6.8681 6.8681 6.9756 6.9756 7.3384 7.3384 7.7720 7.7720 8.1209 8.1209 8.3921 8.3921 9.0602 9.0602 9.0953 9.0953 9.6660 9.6660 11.5663 11.5663 13.5317 13.5317 14.1353 14.1353 14.6096 14.6096 k = 0.3077 0.3077-0.0000 ( 2190 PWs) bands (ev): -4.0514 -4.0514 -3.3636 -3.3636 2.9934 2.9934 3.7613 3.7613 4.0429 4.0429 4.2156 4.2156 5.0702 5.0702 6.8957 6.8957 6.9799 6.9799 7.3290 7.3290 7.7918 7.7918 8.1370 8.1370 8.3829 8.3829 9.0511 9.0511 9.1198 9.1198 9.6422 9.6422 11.6202 11.6202 13.4714 13.4714 14.1614 14.1614 14.7295 14.7295 k = 0.3000 0.3000-0.0000 ( 2186 PWs) bands (ev): -4.0979 -4.0979 -3.3538 -3.3538 2.9294 2.9294 3.7657 3.7657 4.0918 4.0918 4.2672 4.2672 5.0205 5.0205 6.9225 6.9225 6.9829 6.9829 7.3200 7.3200 7.8112 7.8112 8.1529 8.1529 8.3697 8.3697 9.0444 9.0444 9.1363 9.1363 9.6272 9.6272 11.6758 11.6758 13.4127 13.4127 14.1825 14.1825 14.8584 14.8584 k = 0.2923 0.2923-0.0000 ( 2182 PWs) bands (ev): -4.1445 -4.1445 -3.3437 -3.3437 2.8636 2.8636 3.7687 3.7687 4.1422 4.1422 4.3240 4.3240 4.9724 4.9724 6.9473 6.9473 6.9855 6.9855 7.3116 7.3116 7.8301 7.8301 8.1682 8.1682 8.3534 8.3534 9.0409 9.0409 9.1426 9.1426 9.6215 9.6215 11.7329 11.7329 13.3559 13.3559 14.2040 14.2040 14.9897 14.9897 k = 0.2846 0.2846-0.0000 ( 2184 PWs) bands (ev): -4.1912 -4.1912 -3.3336 -3.3336 2.7969 2.7969 3.7705 3.7705 4.1944 4.1944 4.3843 4.3843 4.9262 4.9262 6.9649 6.9649 6.9929 6.9929 7.3040 7.3040 7.8482 7.8482 8.1827 8.1827 8.3352 8.3352 9.0381 9.0381 9.1410 9.1410 9.6239 9.6239 11.7913 11.7913 13.3015 13.3015 14.2287 14.2287 15.1193 15.1193 k = 0.2769 0.2769-0.0000 ( 2190 PWs) bands (ev): -4.2378 -4.2378 -3.3232 -3.3232 2.7296 2.7296 3.7716 3.7716 4.2485 4.2485 4.4465 4.4465 4.8826 4.8826 6.9688 6.9688 7.0116 7.0116 7.2975 7.2975 7.8652 7.8652 8.1956 8.1956 8.3165 8.3165 9.0326 9.0326 9.1364 9.1364 9.6321 9.6321 11.8509 11.8509 13.2500 13.2500 14.2580 14.2580 15.2441 15.2441 k = 0.2692 0.2692-0.0000 ( 2191 PWs) bands (ev): -4.2842 -4.2842 -3.3128 -3.3128 2.6623 2.6623 3.7721 3.7721 4.3039 4.3039 4.5089 4.5089 4.8430 4.8430 6.9658 6.9658 7.0348 7.0348 7.2921 7.2921 7.8809 7.8809 8.2060 8.2060 8.2995 8.2995 9.0202 9.0202 9.1342 9.1342 9.6435 9.6435 11.9115 11.9115 13.2016 13.2016 14.2927 14.2927 15.3611 15.3611 k = 0.2615 0.2615-0.0000 ( 2203 PWs) bands (ev): -4.3303 -4.3303 -3.3022 -3.3022 2.5953 2.5953 3.7722 3.7722 4.3597 4.3597 4.5688 4.5688 4.8105 4.8105 6.9602 6.9602 7.0583 7.0583 7.2878 7.2878 7.8948 7.8948 8.2119 8.2119 8.2871 8.2871 8.9998 8.9998 9.1372 9.1372 9.6558 9.6558 11.9729 11.9729 13.1569 13.1569 14.3331 14.3331 15.4667 15.4667 k = 0.2538 0.2538-0.0000 ( 2199 PWs) bands (ev): -4.3760 -4.3760 -3.2916 -3.2916 2.5288 2.5288 3.7722 3.7722 4.4135 4.4135 4.6202 4.6202 4.7925 4.7925 6.9531 6.9531 7.0812 7.0812 7.2847 7.2847 7.9064 7.9064 8.2110 8.2110 8.2826 8.2826 8.9733 8.9733 9.1444 9.1444 9.6670 9.6670 12.0350 12.0350 13.1162 13.1162 14.3794 14.3794 15.5565 15.5565 k = 0.2462 0.2462-0.0000 ( 2195 PWs) bands (ev): -4.4212 -4.4212 -3.2810 -3.2810 2.4632 2.4632 3.7722 3.7722 4.4605 4.4605 4.6538 4.6538 4.8030 4.8030 6.9451 6.9451 7.1030 7.1030 7.2827 7.2827 7.9152 7.9152 8.2045 8.2045 8.2856 8.2856 8.9431 8.9431 9.1539 9.1539 9.6760 9.6760 12.0975 12.0975 13.0800 13.0800 14.4317 14.4317 15.6243 15.6243 k = 0.2385 0.2385-0.0000 ( 2195 PWs) bands (ev): -4.4658 -4.4658 -3.2703 -3.2703 2.3985 2.3985 3.7723 3.7723 4.4903 4.4903 4.6767 4.6767 4.8446 4.8446 6.9366 6.9366 7.1232 7.1232 7.2818 7.2818 7.9209 7.9209 8.1961 8.1961 8.2928 8.2928 8.9114 8.9114 9.1642 9.1642 9.6818 9.6818 12.1602 12.1602 13.0487 13.0487 14.4897 14.4897 15.6642 15.6642 k = 0.2308 0.2308-0.0000 ( 2199 PWs) bands (ev): -4.5098 -4.5098 -3.2596 -3.2596 2.3350 2.3350 3.7726 3.7726 4.4941 4.4941 4.7125 4.7125 4.9020 4.9020 6.9281 6.9281 7.1417 7.1417 7.2819 7.2819 7.9233 7.9233 8.1889 8.1889 8.3019 8.3019 8.8796 8.8796 9.1740 9.1740 9.6838 9.6838 12.2231 12.2231 13.0226 13.0226 14.5534 14.5534 15.6742 15.6742 k = 0.2231 0.2231-0.0000 ( 2207 PWs) bands (ev): -4.5531 -4.5531 -3.2489 -3.2489 2.2727 2.2727 3.7731 3.7731 4.4772 4.4772 4.7655 4.7655 4.9654 4.9654 6.9201 6.9201 7.1580 7.1580 7.2832 7.2832 7.9225 7.9225 8.1842 8.1842 8.3113 8.3113 8.8485 8.8485 9.1826 9.1826 9.6818 9.6818 12.2857 12.2857 13.0021 13.0021 14.6226 14.6226 15.6582 15.6582 k = 0.2154 0.2154-0.0000 ( 2203 PWs) bands (ev): -4.5955 -4.5955 -3.2383 -3.2383 2.2118 2.2118 3.7738 3.7738 4.4502 4.4502 4.8288 4.8288 5.0306 5.0306 6.9128 6.9128 7.1717 7.1717 7.2858 7.2858 7.9190 7.9190 8.1821 8.1821 8.3205 8.3205 8.8189 8.8189 9.1893 9.1893 9.6755 9.6755 12.3480 12.3480 12.9875 12.9875 14.6969 14.6969 15.6225 15.6225 k = 0.2077 0.2077-0.0000 ( 2203 PWs) bands (ev): -4.6371 -4.6371 -3.2277 -3.2277 2.1524 2.1524 3.7748 3.7748 4.4187 4.4187 4.8977 4.8977 5.0962 5.0962 6.9066 6.9066 7.1825 7.1825 7.2898 7.2898 7.9136 7.9136 8.1823 8.1823 8.3291 8.3291 8.7912 8.7912 9.1937 9.1937 9.6648 9.6648 12.4098 12.4098 12.9792 12.9792 14.7761 14.7761 15.5730 15.5730 k = 0.2000 0.2000-0.0000 ( 2213 PWs) bands (ev): -4.6777 -4.6777 -3.2173 -3.2173 2.0946 2.0946 3.7760 3.7760 4.3856 4.3856 4.9701 4.9701 5.1611 5.1611 6.9020 6.9020 7.1902 7.1902 7.2950 7.2950 7.9072 7.9072 8.1841 8.1841 8.3370 8.3370 8.7660 8.7660 9.1955 9.1955 9.6498 9.6498 12.4706 12.4706 12.9774 12.9774 14.8597 14.8597 15.5137 15.5137 k = 0.1923 0.1923-0.0000 ( 2215 PWs) bands (ev): -4.7173 -4.7173 -3.2070 -3.2070 2.0385 2.0385 3.7775 3.7775 4.3520 4.3520 5.0449 5.0449 5.2248 5.2248 6.8992 6.8992 7.1949 7.1949 7.3014 7.3014 7.9005 7.9005 8.1869 8.1869 8.3439 8.3439 8.7433 8.7433 9.1945 9.1945 9.6306 9.6306 12.5305 12.5305 12.9823 12.9823 14.9474 14.9474 15.4474 15.4474 k = 0.1846 0.1846-0.0000 ( 2211 PWs) bands (ev): -4.7557 -4.7557 -3.1968 -3.1968 1.9841 1.9841 3.7792 3.7792 4.3186 4.3186 5.1214 5.1214 5.2867 5.2867 6.8987 6.8987 7.1969 7.1969 7.3085 7.3085 7.8942 7.8942 8.1901 8.1901 8.3497 8.3497 8.7235 8.7235 9.1904 9.1904 9.6073 9.6073 12.5890 12.5890 12.9941 12.9941 15.0382 15.0382 15.3767 15.3767 k = 0.1769 0.1769-0.0000 ( 2215 PWs) bands (ev): -4.7931 -4.7931 -3.1869 -3.1869 1.9315 1.9315 3.7811 3.7811 4.2859 4.2859 5.1994 5.1994 5.3465 5.3465 6.9007 6.9007 7.1965 7.1965 7.3158 7.3158 7.8889 7.8889 8.1932 8.1932 8.3543 8.3543 8.7067 8.7067 9.1833 9.1833 9.5801 9.5801 12.6462 12.6462 13.0127 13.0127 15.1299 15.1299 15.3050 15.3050 k = 0.1692 0.1692-0.0000 ( 2215 PWs) bands (ev): -4.8292 -4.8292 -3.1771 -3.1771 1.8807 1.8807 3.7832 3.7832 4.2540 4.2540 5.2784 5.2784 5.4037 5.4037 6.9056 6.9056 7.1943 7.1943 7.3229 7.3229 7.8848 7.8848 8.1959 8.1959 8.3577 8.3577 8.6927 8.6927 9.1730 9.1730 9.5493 9.5493 12.7019 12.7019 13.0380 13.0380 15.1909 15.1909 15.2646 15.2646 k = 0.1615 0.1615-0.0000 ( 2215 PWs) bands (ev): -4.8641 -4.8641 -3.1675 -3.1675 1.8319 1.8319 3.7854 3.7854 4.2231 4.2231 5.3581 5.3581 5.4580 5.4580 6.9136 6.9136 7.1906 7.1906 7.3295 7.3295 7.8822 7.8822 8.1982 8.1982 8.3596 8.3596 8.6816 8.6816 9.1597 9.1597 9.5152 9.5152 12.7562 12.7562 13.0696 13.0696 15.1337 15.1337 15.3436 15.3436 k = 0.1538 0.1538-0.0000 ( 2219 PWs) bands (ev): -4.8977 -4.8977 -3.1582 -3.1582 1.7850 1.7850 3.7878 3.7878 4.1934 4.1934 5.4384 5.4384 5.5091 5.5091 6.9250 6.9250 7.1856 7.1856 7.3354 7.3354 7.8812 7.8812 8.1998 8.1998 8.3602 8.3602 8.6731 8.6731 9.1434 9.1434 9.4781 9.4781 12.8095 12.8095 13.1068 13.1068 15.0567 15.0567 15.4440 15.4440 k = 0.1462 0.1462-0.0000 ( 2219 PWs) bands (ev): -4.9300 -4.9300 -3.1492 -3.1492 1.7402 1.7402 3.7901 3.7901 4.1650 4.1650 5.5188 5.5188 5.5568 5.5568 6.9400 6.9400 7.1798 7.1798 7.3407 7.3407 7.8817 7.8817 8.2008 8.2008 8.3594 8.3594 8.6671 8.6671 9.1242 9.1242 9.4383 9.4383 12.8620 12.8620 13.1491 13.1491 14.9782 14.9782 15.5478 15.5478 k = 0.1385 0.1385-0.0000 ( 2223 PWs) bands (ev): -4.9608 -4.9608 -3.1404 -3.1404 1.6974 1.6974 3.7924 3.7924 4.1380 4.1380 5.5951 5.5951 5.6049 5.6049 6.9586 6.9586 7.1732 7.1732 7.3453 7.3453 7.8836 7.8836 8.2014 8.2014 8.3571 8.3571 8.6631 8.6631 9.1022 9.1022 9.3964 9.3964 12.9143 12.9143 13.1953 13.1953 14.8999 14.8999 15.6534 15.6534 k = 0.1308 0.1308-0.0000 ( 2219 PWs) bands (ev): -4.9902 -4.9902 -3.1320 -3.1320 1.6567 1.6567 3.7946 3.7946 4.1125 4.1125 5.6390 5.6390 5.6813 5.6813 6.9809 6.9809 7.1662 7.1662 7.3494 7.3494 7.8867 7.8867 8.2014 8.2014 8.3533 8.3533 8.6609 8.6609 9.0777 9.0777 9.3527 9.3527 12.9666 12.9666 13.2448 13.2448 14.8229 14.8229 15.7597 15.7597 k = 0.1231 0.1231-0.0000 ( 2223 PWs) bands (ev): -5.0181 -5.0181 -3.1240 -3.1240 1.6182 1.6182 3.7966 3.7966 4.0885 4.0885 5.6751 5.6751 5.7610 5.7610 7.0066 7.0066 7.1591 7.1591 7.3531 7.3531 7.8909 7.8909 8.2012 8.2012 8.3480 8.3480 8.6601 8.6601 9.0508 9.0508 9.3078 9.3078 13.0192 13.0192 13.2967 13.2967 14.7477 14.7477 15.8662 15.8662 k = 0.1154 0.1154-0.0000 ( 2219 PWs) bands (ev): -5.0445 -5.0445 -3.1163 -3.1163 1.5818 1.5818 3.7984 3.7984 4.0662 4.0662 5.7070 5.7070 5.8401 5.8401 7.0354 7.0354 7.1523 7.1523 7.3566 7.3566 7.8958 7.8958 8.2006 8.2006 8.3411 8.3411 8.6605 8.6605 9.0216 9.0216 9.2622 9.2622 13.0723 13.0723 13.3503 13.3503 14.6750 14.6750 15.9720 15.9720 k = 0.1077 0.1077-0.0000 ( 2215 PWs) bands (ev): -5.0694 -5.0694 -3.1090 -3.1090 1.5476 1.5476 3.7998 3.7998 4.0456 4.0456 5.7351 5.7351 5.9180 5.9180 7.0662 7.0662 7.1466 7.1466 7.3603 7.3603 7.9012 7.9012 8.1996 8.1996 8.3326 8.3326 8.6618 8.6618 8.9905 8.9905 9.2166 9.2166 13.1256 13.1256 13.4049 13.4049 14.6050 14.6050 16.0764 16.0764 k = 0.1000 0.1000-0.0000 ( 2219 PWs) bands (ev): -5.0927 -5.0927 -3.1021 -3.1021 1.5157 1.5157 3.8008 3.8008 4.0268 4.0268 5.7596 5.7596 5.9943 5.9943 7.0957 7.0957 7.1452 7.1452 7.3643 7.3643 7.9068 7.9068 8.1983 8.1983 8.3225 8.3225 8.6638 8.6638 8.9578 8.9578 9.1714 9.1714 13.1791 13.1791 13.4600 13.4600 14.5384 14.5384 16.1784 16.1784 k = 0.0923 0.0923-0.0000 ( 2219 PWs) bands (ev): -5.1143 -5.1143 -3.0956 -3.0956 1.4860 1.4860 3.8013 3.8013 4.0099 4.0099 5.7806 5.7806 6.0685 6.0685 7.1117 7.1117 7.1599 7.1599 7.3691 7.3691 7.9123 7.9123 8.1963 8.1963 8.3108 8.3108 8.6663 8.6663 8.9239 8.9239 9.1273 9.1273 13.2324 13.2324 13.5150 13.5150 14.4754 14.4754 16.2732 16.2737 k = 0.0846 0.0846-0.0000 ( 2211 PWs) bands (ev): -5.1344 -5.1344 -3.0896 -3.0896 1.4587 1.4587 3.8013 3.8013 3.9949 3.9949 5.7986 5.7986 6.1401 6.1401 7.1117 7.1117 7.1928 7.1928 7.3750 7.3750 7.9172 7.9172 8.1935 8.1935 8.2976 8.2976 8.6690 8.6690 8.8895 8.8895 9.0848 9.0848 13.2850 13.2850 13.5695 13.5695 14.4164 14.4164 16.1783 16.1783 k = 0.0769 0.0769-0.0000 ( 2215 PWs) bands (ev): -5.1527 -5.1527 -3.0840 -3.0840 1.4336 1.4336 3.8007 3.8007 3.9818 3.9818 5.8138 5.8138 6.2085 6.2085 7.1075 7.1075 7.2315 7.2315 7.3826 7.3826 7.9212 7.9212 8.1893 8.1893 8.2833 8.2833 8.6718 8.6718 8.8553 8.8553 9.0441 9.0441 13.3364 13.3364 13.6230 13.6230 14.3617 14.3617 16.0834 16.0834 k = 0.0692 0.0692-0.0000 ( 2207 PWs) bands (ev): -5.1694 -5.1694 -3.0789 -3.0789 1.4108 1.4108 3.7995 3.7995 3.9707 3.9707 5.8265 5.8265 6.2730 6.2730 7.1025 7.1025 7.2714 7.2714 7.3926 7.3926 7.9238 7.9238 8.1832 8.1832 8.2683 8.2683 8.6746 8.6746 8.8226 8.8226 9.0057 9.0057 13.3860 13.3860 13.6748 13.6748 14.3116 14.3116 15.9941 15.9941 k = 0.0615 0.0615-0.0000 ( 2201 PWs) bands (ev): -5.1844 -5.1844 -3.0743 -3.0743 1.3904 1.3904 3.7978 3.7978 3.9614 3.9614 5.8370 5.8370 6.3330 6.3330 7.0977 7.0977 7.3103 7.3103 7.4061 7.4061 7.9245 7.9245 8.1746 8.1746 8.2535 8.2535 8.6772 8.6772 8.7924 8.7924 8.9695 8.9695 13.4331 13.4331 13.7243 13.7243 14.2665 14.2665 15.9111 15.9111 k = 0.0538 0.0538-0.0000 ( 2199 PWs) bands (ev): -5.1977 -5.1977 -3.0702 -3.0702 1.3724 1.3724 3.7958 3.7958 3.9537 3.9537 5.8456 5.8456 6.3876 6.3876 7.0934 7.0934 7.3453 7.3453 7.4253 7.4253 7.9226 7.9226 8.1629 8.1629 8.2397 8.2397 8.6791 8.6791 8.7662 8.7662 8.9358 8.9358 13.4771 13.4771 13.7709 13.7709 14.2264 14.2264 15.8350 15.8350 k = 0.0462 0.0462-0.0000 ( 2203 PWs) bands (ev): -5.2092 -5.2092 -3.0667 -3.0667 1.3567 1.3567 3.7935 3.7935 3.9477 3.9477 5.8526 5.8526 6.4363 6.4363 7.0896 7.0896 7.3736 7.3736 7.4521 7.4521 7.9174 7.9174 8.1483 8.1483 8.2276 8.2276 8.6798 8.6798 8.7453 8.7453 8.9047 8.9047 13.5171 13.5171 13.8137 13.8137 14.1917 14.1917 15.7666 15.7666 k = 0.0385 0.0385-0.0000 ( 2203 PWs) bands (ev): -5.2190 -5.2190 -3.0636 -3.0636 1.3435 1.3435 3.7912 3.7912 3.9430 3.9430 5.8581 5.8581 6.4784 6.4784 7.0865 7.0865 7.3952 7.3952 7.4857 7.4857 7.9083 7.9083 8.1321 8.1321 8.2174 8.2174 8.6784 8.6784 8.7313 8.7313 8.8763 8.8763 13.5525 13.5525 13.8521 13.8521 14.1624 14.1624 15.7066 15.7066 k = 0.0308 0.0308-0.0000 ( 2189 PWs) bands (ev): -5.2270 -5.2270 -3.0611 -3.0611 1.3326 1.3326 3.7890 3.7890 3.9394 3.9394 5.8624 5.8624 6.5134 6.5134 7.0840 7.0840 7.4120 7.4120 7.5224 7.5224 7.8948 7.8948 8.1161 8.1161 8.2091 8.2091 8.6747 8.6747 8.7245 8.7245 8.8509 8.8509 13.5825 13.5825 13.8851 13.8851 14.1386 14.1386 15.6559 15.6559 k = 0.0231 0.0231-0.0000 ( 2189 PWs) bands (ev): -5.2332 -5.2332 -3.0592 -3.0592 1.3241 1.3241 3.7871 3.7871 3.9369 3.9369 5.8656 5.8656 6.5410 6.5410 7.0821 7.0821 7.4253 7.4253 7.5587 7.5587 7.8776 7.8776 8.1022 8.1022 8.2024 8.2024 8.6700 8.6700 8.7234 8.7234 8.8289 8.8289 13.6064 13.6064 13.9118 13.9118 14.1203 14.1203 15.6154 15.6154 k = 0.0154 0.0154-0.0000 ( 2187 PWs) bands (ev): -5.2377 -5.2377 -3.0578 -3.0578 1.3181 1.3181 3.7856 3.7856 3.9351 3.9351 5.8678 5.8678 6.5607 6.5607 7.0808 7.0808 7.4354 7.4354 7.5911 7.5911 7.8588 7.8588 8.0917 8.0917 8.1975 8.1975 8.6660 8.6660 8.7255 8.7255 8.8112 8.8112 13.6238 13.6238 13.9315 13.9315 14.1074 14.1074 15.5857 15.5857 k = 0.0077 0.0077-0.0000 ( 2183 PWs) bands (ev): -5.2404 -5.2404 -3.0569 -3.0569 1.3145 1.3145 3.7847 3.7847 3.9342 3.9342 5.8690 5.8690 6.5726 6.5726 7.0801 7.0801 7.4418 7.4418 7.6148 7.6148 7.8430 7.8430 8.0852 8.0852 8.1945 8.1945 8.6635 8.6635 8.7284 8.7284 8.7991 8.7991 13.6344 13.6344 13.9437 13.9437 14.0998 14.0998 15.5676 15.5676 k = 0.0000 0.0000 0.0000 ( 2183 PWs) bands (ev): -5.2413 -5.2413 -3.0567 -3.0567 1.3133 1.3133 3.7844 3.7844 3.9338 3.9338 5.8695 5.8695 6.5766 6.5766 7.0798 7.0798 7.4440 7.4440 7.6238 7.6238 7.8366 7.8366 8.0831 8.0831 8.1935 8.1935 8.6626 8.6626 8.7297 8.7297 8.7946 8.7946 13.6380 13.6380 13.9478 13.9478 14.0973 14.0973 15.5615 15.5615 k = 0.0000 0.0000 0.0000 ( 2183 PWs) bands (ev): -5.2413 -5.2413 -3.0567 -3.0567 1.3133 1.3133 3.7844 3.7844 3.9338 3.9338 5.8695 5.8695 6.5766 6.5766 7.0798 7.0798 7.4440 7.4440 7.6238 7.6238 7.8366 7.8366 8.0831 8.0831 8.1935 8.1935 8.6626 8.6626 8.7297 8.7297 8.7946 8.7946 13.6380 13.6380 13.9478 13.9478 14.0973 14.0973 15.5615 15.5615 k = 0.0000 0.0000 0.0109 ( 2183 PWs) bands (ev): -5.2399 -5.2399 -3.0603 -3.0603 1.3187 1.3187 3.7846 3.7846 3.9340 3.9340 5.8672 5.8672 6.5765 6.5765 7.0764 7.0764 7.4379 7.4379 7.6188 7.6188 7.8368 7.8368 8.0915 8.0915 8.1990 8.1990 8.6624 8.6624 8.7295 8.7295 8.7946 8.7946 13.6314 13.6314 13.9407 13.9407 14.1015 14.1015 15.5638 15.5638 k = 0.0000 0.0000 0.0219 ( 2183 PWs) bands (ev): -5.2360 -5.2360 -3.0711 -3.0711 1.3352 1.3352 3.7854 3.7854 3.9345 3.9345 5.8604 5.8604 6.5761 6.5761 7.0662 7.0662 7.4207 7.4207 7.6045 7.6045 7.8372 7.8372 8.1160 8.1160 8.2147 8.2147 8.6616 8.6616 8.7275 8.7275 8.7962 8.7962 13.6115 13.6115 13.9197 13.9197 14.1146 14.1146 15.5708 15.5708 k = 0.0000 0.0000 0.0328 ( 2191 PWs) bands (ev): -5.2294 -5.2294 -3.0888 -3.0888 1.3623 1.3623 3.7866 3.7866 3.9354 3.9354 5.8490 5.8490 6.5753 6.5753 7.0498 7.0498 7.3952 7.3952 7.5827 7.5827 7.8375 7.8375 8.1537 8.1537 8.2379 8.2379 8.6607 8.6607 8.7203 8.7203 8.8035 8.8035 13.5780 13.5780 13.8853 13.8853 14.1374 14.1374 15.5823 15.5823 k = 0.0000 0.0000 0.0438 ( 2179 PWs) bands (ev): -5.2203 -5.2203 -3.1133 -3.1133 1.3998 1.3998 3.7884 3.7884 3.9365 3.9365 5.8326 5.8326 6.5741 6.5741 7.0277 7.0277 7.3644 7.3644 7.5558 7.5558 7.8375 7.8375 8.2015 8.2015 8.2653 8.2653 8.6602 8.6602 8.7056 8.7056 8.8200 8.8200 13.5309 13.5309 13.8383 13.8383 14.1705 14.1705 15.5983 15.5983 k = 0.0000 0.0000 0.0547 ( 2179 PWs) bands (ev): -5.2085 -5.2085 -3.1440 -3.1440 1.4473 1.4473 3.7906 3.7906 3.9380 3.9380 5.8108 5.8108 6.5722 6.5722 7.0007 7.0007 7.3312 7.3312 7.5256 7.5256 7.8372 7.8372 8.2557 8.2557 8.2936 8.2936 8.6611 8.6611 8.6841 8.6841 8.8464 8.8464 13.4711 13.4711 13.7796 13.7796 14.2141 14.2141 15.6185 15.6185 k = 0.0000 0.0000 0.0656 ( 2187 PWs) bands (ev): -5.1941 -5.1941 -3.1806 -3.1806 1.5044 1.5044 3.7932 3.7932 3.9397 3.9397 5.7834 5.7834 6.5695 6.5695 6.9700 6.9700 7.2976 7.2976 7.4936 7.4936 7.8365 7.8365 8.3128 8.3128 8.3203 8.3203 8.6570 8.6570 8.6652 8.6652 8.8826 8.8826 13.3999 13.3999 13.7105 13.7105 14.2678 14.2678 15.6428 15.6428 k = 0.0000 0.0000 0.0766 ( 2187 PWs) bands (ev): -5.1772 -5.1772 -3.2226 -3.2226 1.5703 1.5703 3.7963 3.7963 3.9418 3.9418 5.7497 5.7497 6.5657 6.5657 6.9363 6.9363 7.2654 7.2654 7.4609 7.4609 7.8354 7.8354 8.3435 8.3435 8.3682 8.3682 8.6258 8.6258 8.6757 8.6757 8.9283 8.9283 13.3187 13.3187 13.6322 13.6322 14.3307 14.3307 15.6709 15.6709 k = 0.0000 0.0000 0.0875 ( 2195 PWs) bands (ev): -5.1577 -5.1577 -3.2693 -3.2693 1.6446 1.6446 3.7997 3.7997 3.9440 3.9440 5.7095 5.7095 6.5608 6.5608 6.9008 6.9008 7.2357 7.2357 7.4283 7.4283 7.8340 7.8340 8.3621 8.3621 8.4162 8.4162 8.5916 8.5916 8.6972 8.6972 8.9828 8.9828 13.2293 13.2293 13.5458 13.5458 14.4021 14.4021 15.7025 15.7025 k = 0.0000 0.0000 0.0985 ( 2191 PWs) bands (ev): -5.1356 -5.1356 -3.3202 -3.3202 1.7267 1.7267 3.8034 3.8034 3.9465 3.9465 5.6621 5.6621 6.5544 6.5544 6.8644 6.8644 7.2093 7.2093 7.3964 7.3964 7.8322 7.8322 8.3754 8.3754 8.4514 8.4514 8.5558 8.5558 8.7346 8.7346 9.0452 9.0452 13.1333 13.1333 13.4527 13.4527 14.4808 14.4808 15.7373 15.7373 k = 0.0000 0.0000 0.1094 ( 2191 PWs) bands (ev): -5.1110 -5.1110 -3.3748 -3.3748 1.8158 1.8158 3.8073 3.8073 3.9491 3.9491 5.6074 5.6074 6.5465 6.5465 6.8277 6.8277 7.1867 7.1867 7.3658 7.3658 7.8303 7.8303 8.3827 8.3827 8.4719 8.4719 8.5201 8.5201 8.7894 8.7894 9.1141 9.1141 13.0322 13.0322 13.3539 13.3539 14.5660 14.5660 15.7750 15.7750 k = 0.0000 0.0000 0.1203 ( 2207 PWs) bands (ev): -5.0839 -5.0839 -3.4326 -3.4326 1.9115 1.9115 3.8114 3.8114 3.9519 3.9519 5.5451 5.5451 6.5371 6.5371 6.7914 6.7914 7.1684 7.1684 7.3370 7.3370 7.8281 7.8281 8.3821 8.3821 8.4808 8.4808 8.4875 8.4875 8.8580 8.8580 9.1884 9.1884 12.9273 12.9273 13.2505 13.2505 14.6565 14.6565 15.8151 15.8151 k = 0.0000 0.0000 0.1313 ( 2207 PWs) bands (ev): -5.0543 -5.0543 -3.4929 -3.4929 2.0131 2.0131 3.8156 3.8156 3.9548 3.9548 5.4752 5.4752 6.5264 6.5264 6.7560 6.7560 7.1544 7.1544 7.3102 7.3102 7.8258 7.8258 8.3698 8.3698 8.4631 8.4631 8.4822 8.4822 8.9360 8.9360 9.2669 9.2669 12.8199 12.8199 13.1436 13.1436 14.7515 14.7515 15.8571 15.8571 k = 0.0000 0.0000 0.1422 ( 2199 PWs) bands (ev): -5.0222 -5.0222 -3.5554 -3.5554 2.1199 2.1199 3.8198 3.8198 3.9578 3.9578 5.3978 5.3978 6.5146 6.5146 6.7216 6.7216 7.1444 7.1444 7.2860 7.2860 7.8234 7.8234 8.3439 8.3439 8.4495 8.4495 8.4793 8.4793 9.0202 9.0202 9.3484 9.3484 12.7112 12.7112 13.0340 13.0340 14.8500 14.8500 15.9006 15.9006 k = 0.0000 0.0000 0.1532 ( 2204 PWs) bands (ev): -4.9877 -4.9877 -3.6196 -3.6196 2.2315 2.2315 3.8239 3.8239 3.9610 3.9610 5.3132 5.3132 6.5021 6.5021 6.6886 6.6886 7.1383 7.1383 7.2645 7.2645 7.8211 7.8211 8.3091 8.3091 8.4431 8.4431 8.4740 8.4740 9.1084 9.1084 9.4317 9.4317 12.6023 12.6023 12.9227 12.9227 14.9513 14.9513 15.9451 15.9451 k = 0.0000 0.0000 0.1641 ( 2212 PWs) bands (ev): -4.9509 -4.9509 -3.6851 -3.6851 2.3471 2.3471 3.8277 3.8277 3.9642 3.9642 5.2218 5.2218 6.4892 6.4892 6.6570 6.6570 7.1355 7.1355 7.2459 7.2459 7.8191 7.8191 8.2703 8.2703 8.4397 8.4397 8.4676 8.4676 9.1990 9.1990 9.5158 9.5158 12.4944 12.4944 12.8106 12.8106 15.0544 15.0544 15.9898 15.9898 k = 0.0000 0.0000 0.1750 ( 2212 PWs) bands (ev): -4.9117 -4.9117 -3.7515 -3.7515 2.4664 2.4664 3.8311 3.8311 3.9676 3.9676 5.1242 5.1242 6.4765 6.4765 6.6269 6.6269 7.1356 7.1356 7.2302 7.2302 7.8176 7.8176 8.2301 8.2301 8.4372 8.4372 8.4606 8.4606 9.2910 9.2910 9.5995 9.5995 12.3886 12.3886 12.6986 12.6986 15.1585 15.1585 16.0339 16.0339 k = 0.0000 0.0000 0.1860 ( 2212 PWs) bands (ev): -4.8701 -4.8701 -3.8185 -3.8185 2.5887 2.5887 3.8338 3.8338 3.9711 3.9711 5.0211 5.0211 6.4644 6.4644 6.5985 6.5985 7.1380 7.1380 7.2174 7.2174 7.8168 7.8168 8.1897 8.1897 8.4350 8.4350 8.4537 8.4537 9.3834 9.3834 9.6816 9.6816 12.2865 12.2865 12.5875 12.5875 15.2631 15.2631 16.0767 16.0767 k = 0.0000 0.0000 0.1969 ( 2212 PWs) bands (ev): -4.8264 -4.8264 -3.8857 -3.8857 2.7133 2.7133 3.8355 3.8355 3.9750 3.9750 4.9133 4.9133 6.4532 6.4532 6.5718 6.5718 7.1421 7.1421 7.2072 7.2072 7.8171 7.8171 8.1499 8.1499 8.4328 8.4328 8.4471 8.4471 9.4755 9.4755 9.7606 9.7606 12.1893 12.1893 12.4783 12.4783 15.3673 15.3673 16.1168 16.1168 k = 0.0000 0.0000 0.2078 ( 2200 PWs) bands (ev): -4.7804 -4.7804 -3.9528 -3.9528 2.8397 2.8397 3.8358 3.8358 3.9793 3.9793 4.8017 4.8017 6.4434 6.4434 6.5469 6.5469 7.1473 7.1473 7.1994 7.1994 7.8187 7.8187 8.1111 8.1111 8.4306 8.4306 8.4411 8.4411 9.5661 9.5661 9.8348 9.8348 12.0991 12.0991 12.3721 12.3721 15.4703 15.4703 16.1528 16.1528 k = 0.0000 0.0000 0.2188 ( 2200 PWs) bands (ev): -4.7323 -4.7323 -4.0197 -4.0197 2.9671 2.9671 3.8341 3.8341 3.9844 3.9844 4.6877 4.6877 6.4353 6.4353 6.5239 6.5239 7.1530 7.1530 7.1937 7.1937 7.8221 7.8221 8.0738 8.0738 8.4285 8.4285 8.4358 8.4358 9.6542 9.6542 9.9022 9.9022 12.0177 12.0177 12.2701 12.2701 15.5715 15.5715 16.1826 16.1826 k = 0.0000 0.0000 0.2297 ( 2204 PWs) bands (ev): -4.6821 -4.6821 -4.0860 -4.0860 3.0945 3.0945 3.8293 3.8293 3.9908 3.9908 4.5726 4.5726 6.4292 6.4292 6.5030 6.5030 7.1589 7.1589 7.1897 7.1897 7.8276 7.8276 8.0383 8.0383 8.4264 8.4264 8.4313 8.4313 9.7385 9.7385 9.9605 9.9605 11.9475 11.9475 12.1738 12.1738 15.6702 15.6702 16.2036 16.2036 k = 0.0000 0.0000 0.2407 ( 2208 PWs) bands (ev): -4.6300 -4.6300 -4.1515 -4.1515 3.2206 3.2206 3.8199 3.8199 3.9993 3.9993 4.4586 4.4586 6.4252 6.4252 6.4844 6.4844 7.1645 7.1645 7.1869 7.1869 7.8355 7.8355 8.0047 8.0047 8.4246 8.4246 8.4276 8.4276 9.8174 9.8174 10.0073 10.0073 11.8912 11.8912 12.0848 12.0848 15.7653 15.7653 16.2126 16.2126 k = 0.0000 0.0000 0.2516 ( 2208 PWs) bands (ev): -4.5759 -4.5759 -4.2162 -4.2162 3.3438 3.3438 3.8030 3.8030 4.0113 4.0113 4.3490 4.3490 6.4236 6.4236 6.4681 6.4681 7.1695 7.1695 7.1849 7.1849 7.8461 7.8461 7.9735 7.9735 8.4230 8.4230 8.4248 8.4248 9.8889 9.8889 10.0398 10.0398 11.8512 11.8512 12.0052 12.0052 15.8559 15.8559 16.2063 16.2063 k = 0.0000 0.0000 0.2625 ( 2208 PWs) bands (ev): -4.5199 -4.5199 -4.2797 -4.2797 3.4611 3.4611 3.7744 3.7744 4.0292 4.0292 4.2486 4.2486 6.4246 6.4246 6.4542 6.4542 7.1737 7.1737 7.1833 7.1833 7.8597 7.8597 7.9449 7.9449 8.4219 8.4219 8.4228 8.4228 9.9508 9.9508 10.0561 10.0561 11.8298 11.8298 11.9373 11.9373 15.9408 15.9408 16.1828 16.1828 k = 0.0000 0.0000 0.2735 ( 2208 PWs) bands (ev): -4.4622 -4.4622 -4.3420 -4.3420 3.5681 3.5681 3.7279 3.7279 4.0569 4.0569 4.1640 4.1640 6.4281 6.4281 6.4429 6.4429 7.1771 7.1771 7.1816 7.1816 7.8764 7.8764 7.9191 7.9191 8.4212 8.4212 8.4216 8.4216 10.0007 10.0007 10.0549 10.0549 11.8282 11.8282 11.8835 11.8835 16.0183 16.0183 16.1421 16.1421 k = 0.0000 0.0000 0.2844 ( 2200 PWs) bands (ev): -4.4028 -4.4028 -4.4028 -4.4028 3.6589 3.6589 3.6589 3.6589 4.1002 4.1002 4.1002 4.1002 6.4342 6.4342 6.4342 6.4342 7.1797 7.1797 7.1797 7.1797 7.8962 7.8962 7.8962 7.8962 8.4211 8.4211 8.4211 8.4211 10.0360 10.0360 10.0360 10.0360 11.8465 11.8465 11.8465 11.8465 16.0863 16.0863 16.0863 16.0863 k = 0.0000 0.0000 0.2844 ( 2200 PWs) bands (ev): -4.4028 -4.4028 -4.4028 -4.4028 3.6589 3.6589 3.6589 3.6589 4.1002 4.1002 4.1002 4.1002 6.4342 6.4342 6.4342 6.4342 7.1797 7.1797 7.1797 7.1797 7.8962 7.8962 7.8962 7.8962 8.4211 8.4211 8.4211 8.4211 10.0360 10.0360 10.0360 10.0360 11.8465 11.8465 11.8465 11.8465 16.0863 16.0863 16.0863 16.0863 k = 0.0000 0.0109 0.2844 ( 2202 PWs) bands (ev): -4.4035 -4.4035 -4.4011 -4.4011 3.6307 3.6307 3.6842 3.6842 4.0722 4.0722 4.1328 4.1328 6.4231 6.4231 6.4410 6.4410 7.1741 7.1741 7.1838 7.1838 7.8901 7.8901 7.9051 7.9051 8.4186 8.4186 8.4233 8.4233 10.0231 10.0231 10.0479 10.0479 11.8404 11.8404 11.8508 11.8508 16.0873 16.0873 16.0894 16.0894 k = 0.0000 0.0217 0.2844 ( 2202 PWs) bands (ev): -4.4036 -4.4036 -4.3976 -4.3976 3.5992 3.5992 3.7073 3.7073 4.0492 4.0492 4.1698 4.1698 6.4054 6.4054 6.4459 6.4459 7.1666 7.1666 7.1872 7.1872 7.8871 7.8871 7.9166 7.9166 8.4153 8.4153 8.4261 8.4261 10.0091 10.0091 10.0587 10.0587 11.8273 11.8273 11.8583 11.8583 16.0922 16.0922 16.0964 16.0964 k = 0.0000 0.0326 0.2844 ( 2206 PWs) bands (ev): -4.4034 -4.4034 -4.3921 -4.3921 3.5644 3.5644 3.7288 3.7288 4.0308 4.0308 4.2104 4.2104 6.3793 6.3793 6.4504 6.4504 7.1574 7.1574 7.1907 7.1907 7.8870 7.8870 7.9298 7.9298 8.4108 8.4108 8.4299 8.4299 9.9941 9.9941 10.0684 10.0684 11.8063 11.8063 11.8702 11.8702 16.1009 16.1009 16.1070 16.1070 k = 0.0000 0.0435 0.2844 ( 2214 PWs) bands (ev): -4.4031 -4.4031 -4.3845 -4.3845 3.5267 3.5267 3.7495 3.7495 4.0167 4.0167 4.2539 4.2539 6.3440 6.3440 6.4555 6.4555 7.1474 7.1474 7.1947 7.1947 7.8894 7.8894 7.9438 7.9438 8.4050 8.4050 8.4349 8.4349 9.9780 9.9780 10.0768 10.0768 11.7779 11.7779 11.8868 11.8868 16.1130 16.1130 16.1204 16.1204 k = 0.0000 0.0543 0.2844 ( 2210 PWs) bands (ev): -4.4026 -4.4026 -4.3749 -4.3749 3.4867 3.4867 3.7702 3.7702 4.0065 4.0065 4.2995 4.2995 6.2990 6.2990 6.4613 6.4613 7.1377 7.1377 7.1996 7.1996 7.8940 7.8940 7.9579 7.9579 8.3979 8.3979 8.4415 8.4415 9.9607 9.9607 10.0839 10.0839 11.7427 11.7427 11.9078 11.9078 16.1282 16.1282 16.1361 16.1361 k = 0.0000 0.0652 0.2844 ( 2206 PWs) bands (ev): -4.4019 -4.4019 -4.3632 -4.3632 3.4450 3.4450 3.7911 3.7911 3.9997 3.9997 4.3466 4.3466 6.2445 6.2445 6.4682 6.4682 7.1290 7.1290 7.2053 7.2053 7.9000 7.9000 7.9714 7.9714 8.3898 8.3898 8.4497 8.4497 9.9422 9.9422 10.0896 10.0896 11.7017 11.7017 11.9332 11.9332 16.1461 16.1461 16.1535 16.1535 k = 0.0000 0.0761 0.2844 ( 2216 PWs) bands (ev): -4.4012 -4.4012 -4.3494 -4.3494 3.4022 3.4022 3.8124 3.8124 3.9961 3.9961 4.3944 4.3944 6.1811 6.1811 6.4760 6.4760 7.1220 7.1220 7.2121 7.2121 7.9067 7.9067 7.9842 7.9842 8.3808 8.3808 8.4596 8.4596 9.9225 9.9225 10.0935 10.0935 11.6559 11.6559 11.9629 11.9629 16.1659 16.1659 16.1721 16.1721 k = 0.0000 0.0870 0.2844 ( 2212 PWs) bands (ev): -4.4004 -4.4004 -4.3336 -4.3336 3.3588 3.3588 3.8337 3.8337 3.9961 3.9961 4.4425 4.4425 6.1093 6.1093 6.4849 6.4849 7.1167 7.1167 7.2199 7.2199 7.9128 7.9128 7.9967 7.9967 8.3711 8.3711 8.4711 8.4711 9.9015 9.9015 10.0957 10.0957 11.6062 11.6062 11.9965 11.9965 16.1867 16.1867 16.1920 16.1920 k = 0.0000 0.0978 0.2844 ( 2214 PWs) bands (ev): -4.3995 -4.3995 -4.3158 -4.3158 3.3154 3.3154 3.8543 3.8543 4.0002 4.0002 4.4905 4.4905 6.0302 6.0302 6.4948 6.4948 7.1131 7.1131 7.2289 7.2289 7.9168 7.9168 8.0100 8.0100 8.3611 8.3611 8.4840 8.4840 9.8792 9.8792 10.0957 10.0957 11.5537 11.5537 12.0340 12.0340 16.2076 16.2076 16.2133 16.2133 k = 0.0000 0.1087 0.2844 ( 2214 PWs) bands (ev): -4.3985 -4.3985 -4.2961 -4.2961 3.2723 3.2723 3.8729 3.8729 4.0097 4.0097 4.5378 4.5378 5.9446 5.9446 6.5058 6.5058 7.1110 7.1110 7.2388 7.2388 7.9175 7.9175 8.0250 8.0250 8.3511 8.3511 8.4984 8.4984 9.8554 9.8554 10.0935 10.0935 11.4994 11.4994 12.0751 12.0751 16.2279 16.2279 16.2357 16.2357 k = 0.0000 0.1196 0.2844 ( 2214 PWs) bands (ev): -4.3974 -4.3974 -4.2745 -4.2745 3.2299 3.2299 3.8881 3.8881 4.0257 4.0257 4.5842 4.5842 5.8536 5.8536 6.5177 6.5177 7.1098 7.1098 7.2498 7.2498 7.9140 7.9140 8.0420 8.0420 8.3416 8.3416 8.5140 8.5140 9.8302 9.8302 10.0887 10.0887 11.4443 11.4443 12.1196 12.1196 16.2481 16.2481 16.2581 16.2581 k = 0.0000 0.1304 0.2844 ( 2218 PWs) bands (ev): -4.3963 -4.3963 -4.2511 -4.2511 3.1885 3.1885 3.8991 3.8991 4.0490 4.0490 4.6293 4.6293 5.7581 5.7581 6.5305 6.5305 7.1092 7.1092 7.2616 7.2616 7.9064 7.9064 8.0607 8.0607 8.3333 8.3333 8.5310 8.5310 9.8035 9.8035 10.0812 10.0812 11.3894 11.3894 12.1673 12.1673 16.2683 16.2683 16.2796 16.2796 k = 0.0000 0.1413 0.2844 ( 2214 PWs) bands (ev): -4.3951 -4.3951 -4.2259 -4.2259 3.1482 3.1482 3.9065 3.9065 4.0790 4.0790 4.6727 4.6727 5.6590 5.6590 6.5441 6.5441 7.1089 7.1089 7.2741 7.2741 7.8951 7.8951 8.0799 8.0799 8.3269 8.3269 8.5496 8.5496 9.7754 9.7754 10.0707 10.0707 11.3354 11.3354 12.2178 12.2178 16.2883 16.2883 16.2995 16.2995 k = 0.0000 0.1522 0.2844 ( 2212 PWs) bands (ev): -4.3939 -4.3939 -4.1990 -4.1990 3.1093 3.1093 3.9111 3.9111 4.1147 4.1147 4.7143 4.7143 5.5572 5.5572 6.5585 6.5585 7.1085 7.1085 7.2871 7.2871 7.8807 7.8807 8.0976 8.0976 8.3235 8.3235 8.5702 8.5702 9.7456 9.7456 10.0569 10.0569 11.2833 11.2833 12.2710 12.2710 16.3078 16.3078 16.3177 16.3177 k = 0.0000 0.1630 0.2844 ( 2208 PWs) bands (ev): -4.3926 -4.3926 -4.1706 -4.1706 3.0718 3.0718 3.9139 3.9139 4.1551 4.1551 4.7535 4.7535 5.4537 5.4537 6.5736 6.5736 7.1078 7.1078 7.3005 7.3005 7.8638 7.8638 8.1119 8.1119 8.3242 8.3242 8.5936 8.5936 9.7144 9.7144 10.0397 10.0397 11.2338 11.2338 12.3266 12.3266 16.3246 16.3246 16.3354 16.3354 k = 0.0000 0.1739 0.2844 ( 2202 PWs) bands (ev): -4.3914 -4.3914 -4.1405 -4.1405 3.0360 3.0360 3.9154 3.9154 4.1994 4.1994 4.7896 4.7896 5.3497 5.3497 6.5893 6.5893 7.1066 7.1066 7.3140 7.3140 7.8450 7.8450 8.1209 8.1209 8.3296 8.3296 8.6206 8.6206 9.6815 9.6815 10.0190 10.0190 11.1874 11.1874 12.3844 12.3844 16.3363 16.3363 16.3544 16.3544 k = 0.0000 0.1848 0.2844 ( 2210 PWs) bands (ev): -4.3901 -4.3901 -4.1091 -4.1091 3.0019 3.0019 3.9162 3.9162 4.2472 4.2472 4.8212 4.8212 5.2470 5.2470 6.6054 6.6054 7.1046 7.1046 7.3276 7.3276 7.8248 7.8248 8.1240 8.1240 8.3391 8.3391 8.6524 8.6524 9.6471 9.6471 9.9945 9.9945 11.1449 11.1449 12.4441 12.4441 16.3426 16.3426 16.3741 16.3741 k = 0.0000 0.1957 0.2844 ( 2206 PWs) bands (ev): -4.3888 -4.3888 -4.0763 -4.0763 2.9697 2.9697 3.9164 3.9164 4.2979 4.2979 4.8449 4.8449 5.1497 5.1497 6.6218 6.6218 7.1017 7.1017 7.3410 7.3410 7.8037 7.8037 8.1217 8.1217 8.3511 8.3511 8.6899 8.6899 9.6111 9.6111 9.9662 9.9662 11.1067 11.1067 12.5054 12.5054 16.3440 16.3440 16.3935 16.3935 k = 0.0000 0.2065 0.2844 ( 2206 PWs) bands (ev): -4.3875 -4.3875 -4.0423 -4.0423 2.9392 2.9392 3.9161 3.9161 4.3514 4.3514 4.8501 4.8501 5.0688 5.0688 6.6384 6.6384 7.0978 7.0978 7.3541 7.3541 7.7823 7.7823 8.1153 8.1153 8.3633 8.3633 8.7339 8.7339 9.5736 9.5736 9.9340 9.9340 11.0735 11.0735 12.5682 12.5682 16.3404 16.3404 16.4118 16.4118 k = 0.0000 0.2174 0.2844 ( 2202 PWs) bands (ev): -4.3862 -4.3862 -4.0071 -4.0071 2.9107 2.9107 3.9156 3.9156 4.4073 4.4073 4.8150 4.8150 5.0266 5.0266 6.6549 6.6549 7.0929 7.0929 7.3669 7.3669 7.7609 7.7609 8.1059 8.1059 8.3743 8.3743 8.7843 8.7843 9.5344 9.5344 9.8979 9.8979 11.0456 11.0456 12.6322 12.6322 16.3322 16.3322 16.4280 16.4280 k = 0.0000 0.2283 0.2844 ( 2202 PWs) bands (ev): -4.3849 -4.3849 -3.9710 -3.9710 2.8842 2.8842 3.9147 3.9147 4.4653 4.4653 4.7385 4.7385 5.0249 5.0249 6.6712 6.6712 7.0868 7.0868 7.3793 7.3793 7.7400 7.7400 8.0948 8.0948 8.3830 8.3830 8.8408 8.8408 9.4937 9.4937 9.8581 9.8581 11.0234 11.0234 12.6972 12.6972 16.3197 16.3197 16.4409 16.4409 k = 0.0000 0.2391 0.2844 ( 2194 PWs) bands (ev): -4.3837 -4.3837 -3.9340 -3.9340 2.8595 2.8595 3.9135 3.9135 4.5247 4.5247 4.6440 4.6440 5.0410 5.0410 6.6870 6.6870 7.0796 7.0796 7.3912 7.3912 7.7202 7.7202 8.0825 8.0825 8.3892 8.3892 8.9024 8.9024 9.4514 9.4514 9.8145 9.8145 11.0075 11.0075 12.7628 12.7628 16.3034 16.3034 16.4491 16.4491 k = 0.0000 0.2500 0.2844 ( 2194 PWs) bands (ev): -4.3825 -4.3825 -3.8963 -3.8963 2.8368 2.8368 3.9120 3.9120 4.5415 4.5415 4.5877 4.5877 5.0631 5.0631 6.7019 6.7019 7.0715 7.0715 7.4025 7.4025 7.7018 7.7018 8.0699 8.0699 8.3930 8.3930 8.9681 8.9681 9.4078 9.4078 9.7675 9.7675 10.9981 10.9981 12.8289 12.8289 16.2840 16.2840 16.4510 16.4510 k = 0.0000 0.2609 0.2844 ( 2194 PWs) bands (ev): -4.3813 -4.3813 -3.8580 -3.8580 2.8160 2.8160 3.9100 3.9100 4.4412 4.4412 4.6480 4.6480 5.0879 5.0879 6.7158 6.7158 7.0625 7.0625 7.4130 7.4130 7.6853 7.6853 8.0573 8.0573 8.3945 8.3945 9.0362 9.0362 9.3631 9.3631 9.7172 9.7172 10.9957 10.9957 12.8953 12.8953 16.2623 16.2623 16.4452 16.4452 k = 0.0000 0.2717 0.2844 ( 2198 PWs) bands (ev): -4.3802 -4.3802 -3.8193 -3.8193 2.7971 2.7971 3.9072 3.9072 4.3409 4.3409 4.7090 4.7090 5.1145 5.1145 6.7280 6.7280 7.0531 7.0531 7.4225 7.4225 7.6712 7.6712 8.0450 8.0450 8.3940 8.3940 9.1044 9.1044 9.3184 9.3184 9.6643 9.6643 11.0006 11.0006 12.9616 12.9616 16.2390 16.2390 16.4303 16.4303 k = 0.0000 0.2826 0.2844 ( 2198 PWs) bands (ev): -4.3792 -4.3792 -3.7804 -3.7804 2.7800 2.7800 3.9031 3.9031 4.2430 4.2430 4.7684 4.7684 5.1437 5.1437 6.7383 6.7383 7.0435 7.0435 7.4308 7.4308 7.6599 7.6599 8.0334 8.0334 8.3918 8.3918 9.1653 9.1653 9.2797 9.2797 9.6092 9.6092 11.0133 11.0133 13.0277 13.0277 16.2149 16.2149 16.4047 16.4047 k = 0.0000 0.2935 0.2844 ( 2194 PWs) bands (ev): -4.3782 -4.3782 -3.7414 -3.7414 2.7647 2.7647 3.8965 3.8965 4.1495 4.1495 4.8245 4.8245 5.1767 5.1767 6.7462 6.7462 7.0343 7.0343 7.4376 7.4376 7.6519 7.6519 8.0228 8.0228 8.3879 8.3879 9.1815 9.1815 9.2824 9.2824 9.5534 9.5534 11.0341 11.0341 13.0933 13.0933 16.1904 16.1904 16.3658 16.3658 k = 0.0000 0.3043 0.2844 ( 2190 PWs) bands (ev): -4.3772 -4.3772 -3.7025 -3.7025 2.7512 2.7512 3.8839 3.8839 4.0645 4.0645 4.8753 4.8753 5.2151 5.2151 6.7513 6.7513 7.0259 7.0259 7.4426 7.4426 7.6473 7.6473 8.0135 8.0135 8.3825 8.3825 9.1430 9.1430 9.3319 9.3319 9.5009 9.5009 11.0635 11.0635 13.1582 13.1582 16.1661 16.1661 16.3098 16.3098 k = 0.0000 0.3152 0.2844 ( 2194 PWs) bands (ev): -4.3763 -4.3763 -3.6640 -3.6640 2.7393 2.7393 3.8560 3.8560 3.9974 3.9974 4.9188 4.9188 5.2608 5.2608 6.7531 6.7531 7.0189 7.0189 7.4458 7.4458 7.6464 7.6464 8.0056 8.0056 8.3756 8.3756 9.0919 9.0919 9.3652 9.3652 9.4722 9.4722 11.1018 11.1018 13.2221 13.2221 16.1423 16.1423 16.2330 16.2330 k = 0.0000 0.3261 0.2844 ( 2192 PWs) bands (ev): -4.3755 -4.3755 -3.6259 -3.6259 2.7289 2.7289 3.8026 3.8026 3.9590 3.9590 4.9541 4.9541 5.3147 5.3147 6.7515 6.7515 7.0135 7.0135 7.4471 7.4471 7.6488 7.6488 7.9995 7.9995 8.3671 8.3671 9.0370 9.0370 9.3372 9.3372 9.5035 9.5035 11.1492 11.1492 13.2847 13.2847 16.1182 16.1182 16.1346 16.1346 k = 0.0000 0.3370 0.2844 ( 2192 PWs) bands (ev): -4.3747 -4.3747 -3.5886 -3.5886 2.7200 2.7200 3.7316 3.7316 3.9419 3.9419 4.9811 4.9811 5.3764 5.3764 6.7467 6.7467 7.0100 7.0100 7.4467 7.4467 7.6541 7.6541 7.9954 7.9954 8.3569 8.3569 8.9801 8.9801 9.2827 9.2827 9.5583 9.5583 11.2059 11.2059 13.3457 13.3457 16.0114 16.0114 16.0987 16.0987 k = 0.0000 0.3478 0.2844 ( 2184 PWs) bands (ev): -4.3740 -4.3740 -3.5522 -3.5522 2.7125 2.7125 3.6555 3.6555 3.9337 3.9337 5.0011 5.0011 5.4449 5.4449 6.7390 6.7390 7.0082 7.0082 7.4450 7.4450 7.6615 7.6615 7.9935 7.9935 8.3446 8.3446 8.9222 8.9222 9.2230 9.2230 9.6146 9.6146 11.2719 11.2719 13.4049 13.4049 15.8728 15.8728 16.0784 16.0784 k = 0.0000 0.3587 0.2844 ( 2180 PWs) bands (ev): -4.3734 -4.3734 -3.5171 -3.5171 2.7063 2.7063 3.5800 3.5800 3.9290 3.9290 5.0152 5.0152 5.5186 5.5186 6.7287 6.7287 7.0078 7.0078 7.4424 7.4424 7.6702 7.6702 7.9942 7.9942 8.3299 8.3299 8.8644 8.8644 9.1624 9.1624 9.6679 9.6679 11.3469 11.3469 13.4620 13.4620 15.7214 15.7214 16.0598 16.0598 k = 0.0000 0.3696 0.2844 ( 2178 PWs) bands (ev): -4.3728 -4.3728 -3.4833 -3.4833 2.7011 2.7011 3.5074 3.5074 3.9259 3.9259 5.0249 5.0249 5.5961 5.5961 6.7166 6.7166 7.0085 7.0085 7.4392 7.4392 7.6794 7.6794 7.9977 7.9977 8.3123 8.3123 8.8080 8.8080 9.1022 9.1022 9.7171 9.7171 11.4305 11.4305 13.5167 13.5167 15.5616 15.5616 16.0428 16.0428 k = 0.0000 0.3804 0.2844 ( 2182 PWs) bands (ev): -4.3723 -4.3723 -3.4511 -3.4511 2.6970 2.6970 3.4386 3.4386 3.9238 3.9238 5.0311 5.0311 5.6761 5.6761 6.7033 6.7033 7.0099 7.0099 7.4355 7.4355 7.6879 7.6879 8.0040 8.0040 8.2913 8.2913 8.7543 8.7543 9.0429 9.0429 9.7617 9.7617 11.5220 11.5220 13.5686 13.5686 15.3967 15.3967 16.0274 16.0274 k = 0.0000 0.3913 0.2844 ( 2180 PWs) bands (ev): -4.3718 -4.3718 -3.4208 -3.4208 2.6938 2.6938 3.3744 3.3744 3.9222 3.9222 5.0347 5.0347 5.7576 5.7576 6.6891 6.6891 7.0116 7.0116 7.4318 7.4318 7.6951 7.6951 8.0130 8.0130 8.2668 8.2668 8.7049 8.7049 8.9849 8.9849 9.8015 9.8015 11.6206 11.6206 13.6175 13.6175 15.2296 15.2296 16.0136 16.0136 k = 0.0000 0.4022 0.2844 ( 2180 PWs) bands (ev): -4.3714 -4.3714 -3.3925 -3.3925 2.6913 2.6913 3.3151 3.3151 3.9210 3.9210 5.0363 5.0363 5.8396 5.8396 6.6745 6.6745 7.0135 7.0135 7.4279 7.4279 7.7002 7.7002 8.0241 8.0241 8.2395 8.2395 8.6611 8.6611 8.9285 8.9285 9.8366 9.8366 11.7251 11.7251 13.6631 13.6631 15.0622 15.0622 16.0014 16.0014 k = 0.0000 0.4130 0.2844 ( 2180 PWs) bands (ev): -4.3710 -4.3710 -3.3665 -3.3665 2.6895 2.6895 3.2612 3.2612 3.9200 3.9200 5.0364 5.0364 5.9211 5.9211 6.6596 6.6596 7.0154 7.0154 7.4242 7.4242 7.7024 7.7024 8.0352 8.0352 8.2117 8.2117 8.6236 8.6236 8.8740 8.8740 9.8673 9.8673 11.8342 11.8342 13.7050 13.7050 14.8967 14.8967 15.9907 15.9907 k = 0.0000 0.4239 0.2844 ( 2180 PWs) bands (ev): -4.3707 -4.3707 -3.3431 -3.3431 2.6882 2.6882 3.2129 3.2129 3.9193 3.9193 5.0355 5.0355 6.0011 6.0011 6.6447 6.6447 7.0170 7.0170 7.4206 7.4206 7.7015 7.7015 8.0424 8.0424 8.1888 8.1888 8.5925 8.5925 8.8218 8.8218 9.8937 9.8937 11.9460 11.9460 13.7429 13.7429 14.7350 14.7350 15.9815 15.9815 k = 0.0000 0.4348 0.2844 ( 2182 PWs) bands (ev): -4.3705 -4.3705 -3.3223 -3.3223 2.6874 2.6874 3.1705 3.1705 3.9187 3.9187 5.0340 5.0340 6.0783 6.0783 6.6295 6.6295 7.0184 7.0184 7.4171 7.4171 7.6971 7.6971 8.0397 8.0397 8.1785 8.1785 8.5670 8.5670 8.7724 8.7724 9.9160 9.9160 12.0585 12.0585 13.7767 13.7767 14.5792 14.5792 15.9737 15.9737 k = 0.0000 0.4457 0.2844 ( 2186 PWs) bands (ev): -4.3702 -4.3702 -3.3044 -3.3044 2.6868 2.6868 3.1343 3.1343 3.9183 3.9183 5.0322 5.0322 6.1516 6.1516 6.6141 6.6141 7.0195 7.0195 7.4138 7.4138 7.6894 7.6894 8.0251 8.0251 8.1844 8.1844 8.5460 8.5460 8.7265 8.7265 9.9345 9.9345 12.1689 12.1689 13.8060 13.8060 14.4322 14.4322 15.9673 15.9673 k = 0.0000 0.4565 0.2844 ( 2178 PWs) bands (ev): -4.3701 -4.3701 -3.2895 -3.2895 2.6865 2.6865 3.1044 3.1044 3.9179 3.9179 5.0303 5.0303 6.2192 6.2192 6.5982 6.5982 7.0202 7.0202 7.4107 7.4107 7.6790 7.6790 8.0051 8.0051 8.2015 8.2015 8.5281 8.5281 8.6855 8.6855 9.9493 9.9493 12.2734 12.2734 13.8309 13.8309 14.2974 14.2974 15.9621 15.9621 k = 0.0000 0.4674 0.2844 ( 2182 PWs) bands (ev): -4.3699 -4.3699 -3.2778 -3.2778 2.6863 2.6863 3.0809 3.0809 3.9177 3.9177 5.0286 5.0286 6.2793 6.2793 6.5817 6.5817 7.0207 7.0207 7.4080 7.4080 7.6674 7.6674 7.9862 7.9862 8.2234 8.2234 8.5122 8.5122 8.6510 8.6510 9.9607 9.9607 12.3669 12.3669 13.8513 13.8513 14.1797 14.1797 15.9582 15.9582 k = 0.0000 0.4783 0.2844 ( 2180 PWs) bands (ev): -4.3698 -4.3698 -3.2693 -3.2693 2.6862 2.6862 3.0641 3.0641 3.9175 3.9175 5.0273 5.0273 6.3289 6.3289 6.5654 6.5654 7.0210 7.0210 7.4058 7.4058 7.6565 7.6565 7.9717 7.9717 8.2448 8.2448 8.4979 8.4979 8.6252 8.6252 9.9688 9.9688 12.4426 12.4426 13.8674 13.8674 14.0853 14.0853 15.9554 15.9554 k = 0.0000 0.4891 0.2844 ( 2180 PWs) bands (ev): -4.3698 -4.3698 -3.2642 -3.2642 2.6862 2.6862 3.0540 3.0540 3.9174 3.9174 5.0264 5.0264 6.3636 6.3636 6.5516 6.5516 7.0211 7.0211 7.4044 7.4044 7.6489 7.6489 7.9629 7.9629 8.2610 8.2610 8.4868 8.4868 8.6094 8.6094 9.9736 9.9736 12.4927 12.4927 13.8794 13.8794 14.0218 14.0218 15.9538 15.9538 k = 0.0000 0.5000 0.2844 ( 2188 PWs) bands (ev): -4.3698 -4.3698 -3.2625 -3.2625 2.6861 2.6861 3.0506 3.0506 3.9173 3.9173 5.0261 5.0261 6.3766 6.3766 6.5458 6.5458 7.0211 7.0211 7.4038 7.4038 7.6461 7.6461 7.9599 7.9599 8.2672 8.2672 8.4824 8.4824 8.6042 8.6042 9.9752 9.9752 12.5104 12.5104 13.8845 13.8845 13.9985 13.9985 15.9532 15.9532 k = 0.0000 0.5000 0.2844 ( 2188 PWs) bands (ev): -4.3698 -4.3698 -3.2625 -3.2625 2.6861 2.6861 3.0506 3.0506 3.9173 3.9173 5.0261 5.0261 6.3766 6.3766 6.5458 6.5458 7.0211 7.0211 7.4038 7.4038 7.6461 7.6461 7.9599 7.9599 8.2672 8.2672 8.4824 8.4824 8.6042 8.6042 9.9752 9.9752 12.5104 12.5104 13.8845 13.8845 13.9985 13.9985 15.9532 15.9532 k = 0.0109 0.5000 0.2844 ( 2184 PWs) bands (ev): -4.3688 -4.3688 -3.2627 -3.2627 2.6873 2.6873 3.0513 3.0513 3.9164 3.9164 5.0255 5.0255 6.3771 6.3771 6.5445 6.5445 7.0204 7.0204 7.4043 7.4043 7.6445 7.6445 7.9600 7.9600 8.2673 8.2673 8.4832 8.4832 8.6047 8.6047 9.9757 9.9757 12.5107 12.5107 13.8763 13.8763 13.9997 13.9997 15.9504 15.9504 k = 0.0217 0.5000 0.2844 ( 2184 PWs) bands (ev): -4.3660 -4.3660 -3.2632 -3.2632 2.6909 2.6909 3.0534 3.0534 3.9134 3.9134 5.0236 5.0236 6.3784 6.3784 6.5408 6.5408 7.0182 7.0182 7.4055 7.4055 7.6399 7.6399 7.9605 7.9605 8.2674 8.2674 8.4857 8.4857 8.6061 8.6061 9.9774 9.9774 12.5117 12.5117 13.8529 13.8529 14.0024 14.0024 15.9423 15.9423 k = 0.0326 0.5000 0.2844 ( 2184 PWs) bands (ev): -4.3612 -4.3612 -3.2639 -3.2639 2.6968 2.6968 3.0569 3.0569 3.9087 3.9087 5.0204 5.0204 6.3802 6.3802 6.5343 6.5343 7.0149 7.0149 7.4076 7.4076 7.6325 7.6325 7.9614 7.9614 8.2675 8.2675 8.4898 8.4898 8.6085 8.6085 9.9801 9.9801 12.5133 12.5133 13.8164 13.8164 14.0058 14.0058 15.9287 15.9287 k = 0.0435 0.5000 0.2844 ( 2180 PWs) bands (ev): -4.3546 -4.3546 -3.2650 -3.2650 2.7051 2.7051 3.0618 3.0618 3.9022 3.9022 5.0160 5.0160 6.3819 6.3819 6.5248 6.5248 7.0110 7.0110 7.4105 7.4105 7.6229 7.6229 7.9629 7.9629 8.2675 8.2675 8.4953 8.4953 8.6119 8.6119 9.9839 9.9839 12.5153 12.5153 13.7691 13.7691 14.0093 14.0093 15.9099 15.9099 k = 0.0543 0.5000 0.2844 ( 2184 PWs) bands (ev): -4.3461 -4.3461 -3.2664 -3.2664 2.7157 2.7157 3.0680 3.0680 3.8942 3.8942 5.0104 5.0104 6.3828 6.3828 6.5118 6.5118 7.0072 7.0072 7.4142 7.4142 7.6119 7.6119 7.9652 7.9652 8.2674 8.2674 8.5021 8.5021 8.6162 8.6162 9.9886 9.9886 12.5175 12.5175 13.7132 13.7132 14.0127 14.0127 15.8859 15.8859 k = 0.0652 0.5000 0.2844 ( 2184 PWs) bands (ev): -4.3358 -4.3358 -3.2680 -3.2680 2.7285 2.7285 3.0757 3.0757 3.8849 3.8849 5.0035 5.0035 6.3818 6.3818 6.4947 6.4947 7.0045 7.0045 7.4187 7.4187 7.6000 7.6000 7.9686 7.9686 8.2669 8.2669 8.5103 8.5103 8.6215 8.6215 9.9941 9.9941 12.5196 12.5196 13.6508 13.6508 14.0161 14.0161 15.8571 15.8571 k = 0.0761 0.5000 0.2844 ( 2188 PWs) bands (ev): -4.3236 -4.3236 -3.2700 -3.2700 2.7437 2.7437 3.0846 3.0846 3.8745 3.8745 4.9954 4.9954 6.3777 6.3777 6.4732 6.4732 7.0040 7.0040 7.4238 7.4238 7.5878 7.5878 7.9734 7.9734 8.2661 8.2661 8.5196 8.5196 8.6276 8.6276 10.0004 10.0004 12.5213 12.5213 13.5839 13.5839 14.0193 14.0193 15.8234 15.8234 k = 0.0870 0.5000 0.2844 ( 2188 PWs) bands (ev): -4.3097 -4.3097 -3.2722 -3.2722 2.7611 2.7611 3.0949 3.0949 3.8633 3.8633 4.9861 4.9861 6.3685 6.3685 6.4476 6.4476 7.0065 7.0065 7.4296 7.4296 7.5760 7.5760 7.9797 7.9797 8.2648 8.2648 8.5303 8.5303 8.6346 8.6346 10.0073 10.0073 12.5222 12.5222 13.5141 13.5141 14.0224 14.0224 15.7853 15.7853 k = 0.0978 0.5000 0.2844 ( 2188 PWs) bands (ev): -4.2941 -4.2941 -3.2748 -3.2748 2.7807 2.7807 3.1064 3.1064 3.8515 3.8515 4.9757 4.9757 6.3514 6.3514 6.4198 6.4198 7.0130 7.0130 7.4360 7.4360 7.5648 7.5648 7.9879 7.9879 8.2631 8.2631 8.5423 8.5423 8.6424 8.6424 10.0148 10.0148 12.5219 12.5219 13.4431 13.4431 14.0252 14.0252 15.7429 15.7429 k = 0.1087 0.5000 0.2844 ( 2192 PWs) bands (ev): -4.2768 -4.2768 -3.2775 -3.2775 2.8024 2.8024 3.1191 3.1191 3.8395 3.8395 4.9642 4.9642 6.3223 6.3223 6.3930 6.3930 7.0237 7.0237 7.4429 7.4429 7.5544 7.5544 7.9982 7.9982 8.2608 8.2608 8.5559 8.5559 8.6508 8.6508 10.0227 10.0227 12.5199 12.5199 13.3723 13.3723 14.0275 14.0275 15.6966 15.6966 k = 0.1196 0.5000 0.2844 ( 2192 PWs) bands (ev): -4.2578 -4.2578 -3.2806 -3.2806 2.8262 2.8262 3.1331 3.1331 3.8274 3.8274 4.9517 4.9517 6.2797 6.2797 6.3687 6.3687 7.0385 7.0385 7.4503 7.4503 7.5450 7.5450 8.0110 8.0110 8.2580 8.2580 8.5714 8.5714 8.6599 8.6599 10.0309 10.0309 12.5158 12.5158 13.3029 13.3029 14.0294 14.0294 15.6465 15.6465 k = 0.1304 0.5000 0.2844 ( 2196 PWs) bands (ev): -4.2373 -4.2373 -3.2839 -3.2839 2.8520 2.8520 3.1482 3.1482 3.8157 3.8157 4.9383 4.9383 6.2262 6.2262 6.3445 6.3445 7.0569 7.0569 7.4579 7.4579 7.5366 7.5366 8.0263 8.0263 8.2547 8.2547 8.5889 8.5889 8.6695 8.6695 10.0394 10.0394 12.5089 12.5089 13.2360 13.2360 14.0306 14.0306 15.5931 15.5931 k = 0.1413 0.5000 0.2844 ( 2200 PWs) bands (ev): -4.2153 -4.2153 -3.2874 -3.2874 2.8797 2.8797 3.1644 3.1644 3.8044 3.8044 4.9240 4.9240 6.1644 6.1644 6.3186 6.3186 7.0780 7.0780 7.4656 7.4656 7.5293 7.5293 8.0446 8.0446 8.2508 8.2508 8.6088 8.6088 8.6797 8.6797 10.0480 10.0480 12.4989 12.4989 13.1724 13.1724 14.0309 14.0309 15.5366 15.5366 k = 0.1522 0.5000 0.2844 ( 2200 PWs) bands (ev): -4.1918 -4.1918 -3.2912 -3.2912 2.9093 2.9093 3.1817 3.1817 3.7939 3.7939 4.9089 4.9089 6.0962 6.0962 6.2899 6.2899 7.1009 7.1009 7.4729 7.4729 7.5232 7.5232 8.0659 8.0659 8.2464 8.2464 8.6312 8.6312 8.6905 8.6905 10.0567 10.0567 12.4852 12.4852 13.1128 13.1128 14.0302 14.0302 15.4774 15.4774 k = 0.1630 0.5000 0.2844 ( 2196 PWs) bands (ev): -4.1670 -4.1670 -3.2951 -3.2951 2.9406 2.9406 3.1999 3.1999 3.7844 3.7844 4.8932 4.8932 6.0229 6.0229 6.2582 6.2582 7.1246 7.1246 7.4792 7.4792 7.5191 7.5191 8.0902 8.0902 8.2416 8.2416 8.6564 8.6564 8.7019 8.7019 10.0655 10.0655 12.4677 12.4677 13.0579 13.0579 14.0283 14.0283 15.4157 15.4157 k = 0.1739 0.5000 0.2844 ( 2196 PWs) bands (ev): -4.1409 -4.1409 -3.2993 -3.2993 2.9736 2.9736 3.2191 3.2191 3.7761 3.7761 4.8769 4.8769 5.9455 5.9455 6.2232 6.2232 7.1481 7.1481 7.4829 7.4829 7.5180 7.5180 8.1175 8.1175 8.2368 8.2368 8.6845 8.6845 8.7139 8.7139 10.0743 10.0743 12.4462 12.4462 13.0078 13.0078 14.0250 14.0250 15.3519 15.3519 k = 0.1848 0.5000 0.2844 ( 2200 PWs) bands (ev): -4.1136 -4.1136 -3.3036 -3.3036 3.0080 3.0080 3.2392 3.2392 3.7691 3.7691 4.8601 4.8601 5.8648 5.8648 6.1851 6.1851 7.1705 7.1705 7.4830 7.4830 7.5209 7.5209 8.1469 8.1469 8.2326 8.2326 8.7152 8.7152 8.7270 8.7270 10.0831 10.0831 12.4208 12.4208 12.9625 12.9625 14.0203 14.0203 15.2863 15.2863 k = 0.1957 0.5000 0.2844 ( 2196 PWs) bands (ev): -4.0853 -4.0853 -3.3081 -3.3081 3.0439 3.0439 3.2601 3.2601 3.7637 3.7637 4.8429 4.8429 5.7817 5.7817 6.1439 6.1439 7.1913 7.1913 7.4800 7.4800 7.5271 7.5271 8.1753 8.1753 8.2322 8.2322 8.7384 8.7384 8.7516 8.7516 10.0918 10.0918 12.3921 12.3921 12.9215 12.9215 14.0140 14.0140 15.2192 15.2192 k = 0.2065 0.5000 0.2844 ( 2196 PWs) bands (ev): -4.0560 -4.0560 -3.3127 -3.3127 3.0810 3.0810 3.2818 3.2818 3.7600 3.7600 4.8254 4.8254 5.6968 5.6968 6.0999 6.0999 7.2100 7.2100 7.4753 7.4753 7.5350 7.5350 8.1918 8.1918 8.2464 8.2464 8.7529 8.7529 8.7889 8.7889 10.1004 10.1004 12.3607 12.3607 12.8844 12.8844 14.0060 14.0060 15.1507 15.1507 k = 0.2174 0.5000 0.2844 ( 2204 PWs) bands (ev): -4.0258 -4.0258 -3.3175 -3.3175 3.1192 3.1192 3.3042 3.3042 3.7580 3.7580 4.8077 4.8077 5.6109 5.6109 6.0531 6.0531 7.2260 7.2260 7.4698 7.4698 7.5435 7.5435 8.1919 8.1919 8.2794 8.2794 8.7678 8.7678 8.8299 8.8299 10.1090 10.1090 12.3275 12.3275 12.8503 12.8503 13.9962 13.9962 15.0813 15.0813 k = 0.2283 0.5000 0.2844 ( 2200 PWs) bands (ev): -3.9948 -3.9948 -3.3223 -3.3223 3.1583 3.1583 3.3272 3.3272 3.7580 3.7580 4.7898 4.7898 5.5244 5.5244 6.0037 6.0037 7.2395 7.2395 7.4639 7.4639 7.5522 7.5522 8.1854 8.1854 8.3209 8.3209 8.7834 8.7834 8.8743 8.8743 10.1174 10.1174 12.2933 12.2933 12.8184 12.8184 13.9846 13.9846 15.0111 15.0111 k = 0.2391 0.5000 0.2844 ( 2200 PWs) bands (ev): -3.9632 -3.9632 -3.3273 -3.3273 3.1981 3.1981 3.3508 3.3508 3.7599 3.7599 4.7719 4.7719 5.4381 5.4381 5.9520 5.9520 7.2502 7.2502 7.4575 7.4575 7.5607 7.5607 8.1765 8.1765 8.3665 8.3665 8.7998 8.7998 8.9219 8.9219 10.1257 10.1257 12.2590 12.2590 12.7880 12.7880 13.9712 13.9712 14.9403 14.9403 k = 0.2500 0.5000 0.2844 ( 2204 PWs) bands (ev): -3.9311 -3.9311 -3.3322 -3.3322 3.2383 3.2383 3.3750 3.3750 3.7639 3.7639 4.7540 4.7540 5.3523 5.3523 5.8981 5.8981 7.2584 7.2584 7.4509 7.4509 7.5688 7.5688 8.1662 8.1662 8.4145 8.4145 8.8171 8.8171 8.9725 8.9725 10.1340 10.1340 12.2253 12.2253 12.7585 12.7585 13.9559 13.9559 14.8692 14.8692 k = 0.2609 0.5000 0.2844 ( 2204 PWs) bands (ev): -3.8986 -3.8986 -3.3372 -3.3372 3.2786 3.2786 3.3997 3.3997 3.7699 3.7699 4.7362 4.7362 5.2677 5.2677 5.8422 5.8422 7.2642 7.2642 7.4440 7.4440 7.5764 7.5764 8.1547 8.1547 8.4644 8.4644 8.8352 8.8352 9.0261 9.0261 10.1421 10.1421 12.1927 12.1927 12.7294 12.7294 13.9389 13.9389 14.7980 14.7980 k = 0.2717 0.5000 0.2844 ( 2204 PWs) bands (ev): -3.8660 -3.8660 -3.3423 -3.3423 3.3187 3.3187 3.4251 3.4251 3.7780 3.7780 4.7185 4.7185 5.1848 5.1848 5.7846 5.7846 7.2680 7.2680 7.4367 7.4367 7.5835 7.5835 8.1422 8.1422 8.5152 8.5152 8.8542 8.8542 9.0824 9.0824 10.1501 10.1501 12.1618 12.1618 12.7002 12.7002 13.9202 13.9202 14.7267 14.7267 k = 0.2826 0.5000 0.2844 ( 2200 PWs) bands (ev): -3.8332 -3.8332 -3.3473 -3.3473 3.3582 3.3582 3.4512 3.4512 3.7881 3.7881 4.7009 4.7009 5.1041 5.1041 5.7255 5.7255 7.2699 7.2699 7.4290 7.4290 7.5900 7.5900 8.1286 8.1286 8.5666 8.5666 8.8738 8.8738 9.1412 9.1412 10.1579 10.1579 12.1330 12.1330 12.6709 12.6709 13.9000 13.9000 14.6557 14.6557 k = 0.2935 0.5000 0.2844 ( 2204 PWs) bands (ev): -3.8005 -3.8005 -3.3522 -3.3522 3.3966 3.3966 3.4782 3.4782 3.8000 3.8000 4.6834 4.6834 5.0262 5.0262 5.6651 5.6651 7.2704 7.2704 7.4210 7.4210 7.5960 7.5960 8.1140 8.1140 8.6179 8.6179 8.8941 8.8941 9.2022 9.2022 10.1656 10.1656 12.1065 12.1065 12.6411 12.6411 13.8785 13.8785 14.5850 14.5850 k = 0.3043 0.5000 0.2844 ( 2204 PWs) bands (ev): -3.7681 -3.7681 -3.3571 -3.3571 3.4331 3.4331 3.5064 3.5064 3.8136 3.8136 4.6659 4.6659 4.9518 4.9518 5.6037 5.6037 7.2696 7.2696 7.4124 7.4124 7.6015 7.6015 8.0985 8.0985 8.6687 8.6687 8.9150 8.9150 9.2651 9.2651 10.1732 10.1732 12.0826 12.0826 12.6109 12.6109 13.8557 13.8557 14.5148 14.5148 k = 0.3152 0.5000 0.2844 ( 2208 PWs) bands (ev): -3.7360 -3.7360 -3.3619 -3.3619 3.4673 3.4673 3.5362 3.5362 3.8287 3.8287 4.6484 4.6484 4.8815 4.8815 5.5414 5.5414 7.2678 7.2678 7.4034 7.4034 7.6066 7.6066 8.0819 8.0819 8.7185 8.7185 8.9362 8.9362 9.3296 9.3296 10.1805 10.1805 12.0614 12.0614 12.5803 12.5803 13.8320 13.8320 14.4453 14.4453 k = 0.3261 0.5000 0.2844 ( 2208 PWs) bands (ev): -3.7045 -3.7045 -3.3666 -3.3666 3.4987 3.4987 3.5675 3.5675 3.8451 3.8451 4.6303 4.6303 4.8165 4.8165 5.4785 5.4785 7.2654 7.2654 7.3940 7.3940 7.6116 7.6116 8.0643 8.0643 8.7670 8.7670 8.9577 8.9577 9.3952 9.3952 10.1877 10.1877 12.0429 12.0429 12.5494 12.5494 13.8077 13.8077 14.3767 14.3767 k = 0.3370 0.5000 0.2844 ( 2200 PWs) bands (ev): -3.6738 -3.6738 -3.3711 -3.3711 3.5272 3.5272 3.6000 3.6000 3.8623 3.8623 4.6111 4.6111 4.7579 4.7579 5.4152 5.4152 7.2625 7.2625 7.3842 7.3842 7.6164 7.6164 8.0459 8.0459 8.8136 8.8136 8.9793 8.9793 9.4616 9.4616 10.1946 10.1946 12.0272 12.0272 12.5183 12.5183 13.7829 13.7829 14.3091 14.3091 k = 0.3478 0.5000 0.2844 ( 2208 PWs) bands (ev): -3.6440 -3.6440 -3.3755 -3.3755 3.5533 3.5533 3.6328 3.6328 3.8803 3.8803 4.5895 4.5895 4.7077 4.7077 5.3517 5.3517 7.2593 7.2593 7.3740 7.3740 7.6212 7.6212 8.0266 8.0266 8.8583 8.8583 9.0008 9.0008 9.5282 9.5282 10.2013 10.2013 12.0142 12.0142 12.4870 12.4870 13.7581 13.7581 14.2427 14.2427 k = 0.3587 0.5000 0.2844 ( 2204 PWs) bands (ev): -3.6152 -3.6152 -3.3797 -3.3797 3.5774 3.5774 3.6649 3.6649 3.8986 3.8986 4.5642 4.5642 4.6677 4.6677 5.2884 5.2884 7.2559 7.2559 7.3635 7.3635 7.6261 7.6261 8.0066 8.0066 8.9005 8.9005 9.0219 9.0219 9.5947 9.5947 10.2076 10.2076 12.0041 12.0041 12.4558 12.4558 13.7335 13.7335 14.1778 14.1778 k = 0.3696 0.5000 0.2844 ( 2196 PWs) bands (ev): -3.5877 -3.5877 -3.3837 -3.3837 3.5998 3.5998 3.6953 3.6953 3.9174 3.9174 4.5354 4.5354 4.6384 4.6384 5.2255 5.2255 7.2526 7.2526 7.3528 7.3528 7.6312 7.6312 7.9859 7.9859 8.9402 8.9402 9.0425 9.0425 9.6604 9.6604 10.2135 10.2135 11.9966 11.9966 12.4248 12.4248 13.7096 13.7096 14.1147 14.1147 k = 0.3804 0.5000 0.2844 ( 2200 PWs) bands (ev): -3.5617 -3.5617 -3.3874 -3.3874 3.6206 3.6206 3.7228 3.7228 3.9369 3.9369 4.5057 4.5057 4.6176 4.6176 5.1631 5.1631 7.2495 7.2495 7.3421 7.3421 7.6367 7.6367 7.9647 7.9647 8.9771 8.9771 9.0624 9.0624 9.7248 9.7248 10.2189 10.2189 11.9918 11.9918 12.3941 12.3941 13.6866 13.6866 14.0537 14.0537 k = 0.3913 0.5000 0.2844 ( 2208 PWs) bands (ev): -3.5373 -3.5373 -3.3909 -3.3909 3.6398 3.6398 3.7460 3.7460 3.9579 3.9579 4.4780 4.4780 4.6026 4.6026 5.1017 5.1017 7.2467 7.2467 7.3315 7.3315 7.6426 7.6426 7.9432 7.9432 9.0111 9.0111 9.0814 9.0814 9.7873 9.7873 10.2238 10.2238 11.9896 11.9896 12.3637 12.3637 13.6651 13.6651 13.9950 13.9950 k = 0.4022 0.5000 0.2844 ( 2208 PWs) bands (ev): -3.5146 -3.5146 -3.3941 -3.3941 3.6576 3.6576 3.7638 3.7638 3.9812 3.9812 4.4539 4.4539 4.5916 4.5916 5.0416 5.0416 7.2443 7.2443 7.3210 7.3210 7.6490 7.6490 7.9216 7.9216 9.0421 9.0421 9.0993 9.0993 9.8474 9.8474 10.2279 10.2279 11.9899 11.9899 12.3339 12.3339 13.6453 13.6453 13.9390 13.9390 k = 0.4130 0.5000 0.2844 ( 2212 PWs) bands (ev): -3.4938 -3.4938 -3.3971 -3.3971 3.6739 3.6739 3.7757 3.7757 4.0075 4.0075 4.4338 4.4338 4.5838 4.5838 4.9830 4.9830 7.2423 7.2423 7.3107 7.3107 7.6561 7.6561 7.8999 7.8999 9.0699 9.0699 9.1158 9.1158 9.9043 9.9043 10.2312 10.2312 11.9927 11.9927 12.3046 12.3046 13.6277 13.6277 13.8860 13.8860 k = 0.4239 0.5000 0.2844 ( 2216 PWs) bands (ev): -3.4751 -3.4751 -3.3997 -3.3997 3.6887 3.6887 3.7817 3.7817 4.0370 4.0370 4.4169 4.4169 4.5789 4.5789 4.9266 4.9266 7.2409 7.2409 7.3009 7.3009 7.6639 7.6639 7.8784 7.8784 9.0946 9.0946 9.1308 9.1308 9.9576 9.9576 10.2335 10.2335 11.9980 11.9980 12.2758 12.2758 13.6128 13.6128 13.8365 13.8365 k = 0.4348 0.5000 0.2844 ( 2216 PWs) bands (ev): -3.4586 -3.4586 -3.4020 -3.4020 3.7019 3.7019 3.7830 3.7830 4.0695 4.0695 4.4020 4.4020 4.5769 4.5769 4.8727 4.8727 7.2401 7.2401 7.2916 7.2916 7.6726 7.6726 7.8572 7.8572 9.1160 9.1160 9.1442 9.1442 10.0067 10.0067 10.2346 10.2346 12.0056 12.0056 12.2478 12.2478 13.6008 13.6008 13.7908 13.7908 k = 0.4457 0.5000 0.2844 ( 2216 PWs) bands (ev): -3.4444 -3.4444 -3.4040 -3.4040 3.7136 3.7136 3.7807 3.7807 4.1042 4.1042 4.3875 4.3875 4.5780 4.5780 4.8221 4.8221 7.2400 7.2400 7.2830 7.2830 7.6822 7.6822 7.8366 7.8366 9.1343 9.1343 9.1556 9.1556 10.0512 10.0512 10.2342 10.2342 12.0156 12.0156 12.2204 12.2204 13.5922 13.5922 13.7492 13.7492 k = 0.4565 0.5000 0.2844 ( 2216 PWs) bands (ev): -3.4326 -3.4326 -3.4057 -3.4057 3.7238 3.7238 3.7763 3.7763 4.1402 4.1402 4.3721 4.3721 4.5823 4.5823 4.7753 4.7753 7.2406 7.2406 7.2750 7.2750 7.6927 7.6927 7.8166 7.8166 9.1494 9.1494 9.1650 9.1650 10.0905 10.0905 10.2320 10.2320 12.0279 12.0279 12.1938 12.1938 13.5873 13.5873 13.7121 13.7121 k = 0.4674 0.5000 0.2844 ( 2216 PWs) bands (ev): -3.4233 -3.4233 -3.4070 -3.4070 3.7326 3.7326 3.7707 3.7707 4.1768 4.1768 4.3543 4.3543 4.5901 4.5901 4.7330 4.7330 7.2419 7.2419 7.2677 7.2677 7.7044 7.7044 7.7974 7.7974 9.1613 9.1613 9.1722 9.1722 10.1246 10.1246 10.2275 10.2275 12.0424 12.0424 12.1681 12.1681 13.5865 13.5865 13.6795 13.6795 k = 0.4783 0.5000 0.2844 ( 2220 PWs) bands (ev): -3.4165 -3.4165 -3.4080 -3.4080 3.7402 3.7402 3.7648 3.7648 4.2128 4.2128 4.3332 4.3332 4.6018 4.6018 4.6960 4.6960 7.2441 7.2441 7.2613 7.2613 7.7171 7.7171 7.7792 7.7792 9.1702 9.1702 9.1771 9.1771 10.1533 10.1533 10.2203 10.2203 12.0590 12.0590 12.1435 12.1435 13.5900 13.5900 13.6518 13.6518 k = 0.4891 0.5000 0.2844 ( 2232 PWs) bands (ev): -3.4122 -3.4122 -3.4089 -3.4089 3.7468 3.7468 3.7589 3.7589 4.2474 4.2474 4.3082 4.3082 4.6178 4.6178 4.6645 4.6645 7.2471 7.2471 7.2557 7.2557 7.7309 7.7309 7.7620 7.7620 9.1761 9.1761 9.1794 9.1794 10.1769 10.1769 10.2099 10.2099 12.0776 12.0776 12.1200 12.1200 13.5982 13.5982 13.6290 13.6290 k = 0.5000 0.5000 0.2844 ( 2232 PWs) bands (ev): -3.4100 -3.4100 -3.4100 -3.4100 3.7530 3.7530 3.7530 3.7530 4.2795 4.2795 4.2795 4.2795 4.6385 4.6385 4.6385 4.6385 7.2510 7.2510 7.2510 7.2510 7.7459 7.7459 7.7459 7.7459 9.1791 9.1791 9.1791 9.1791 10.1956 10.1956 10.1956 10.1956 12.0980 12.0980 12.0980 12.0980 13.6111 13.6111 13.6111 13.6111 k = 0.5000 0.5000 0.2844 ( 2232 PWs) bands (ev): -3.4100 -3.4100 -3.4100 -3.4100 3.7530 3.7530 3.7530 3.7530 4.2795 4.2795 4.2795 4.2795 4.6385 4.6385 4.6385 4.6385 7.2510 7.2510 7.2510 7.2510 7.7459 7.7459 7.7459 7.7459 9.1791 9.1791 9.1791 9.1791 10.1956 10.1956 10.1956 10.1956 12.0980 12.0980 12.0980 12.0980 13.6111 13.6111 13.6111 13.6111 k = 0.4923 0.4923 0.2844 ( 2224 PWs) bands (ev): -3.4120 -3.4120 -3.4091 -3.4091 3.7469 3.7469 3.7588 3.7588 4.2476 4.2476 4.3080 4.3080 4.6182 4.6182 4.6641 4.6641 7.2471 7.2471 7.2557 7.2557 7.7309 7.7309 7.7620 7.7620 9.1762 9.1762 9.1794 9.1794 10.1770 10.1770 10.2097 10.2097 12.0776 12.0776 12.1201 12.1201 13.5983 13.5983 13.6290 13.6290 k = 0.4846 0.4846 0.2844 ( 2218 PWs) bands (ev): -3.4153 -3.4153 -3.4093 -3.4093 3.7408 3.7408 3.7642 3.7642 4.2144 4.2144 4.3305 4.3305 4.6058 4.6058 4.6932 4.6932 7.2441 7.2441 7.2613 7.2613 7.7170 7.7170 7.7793 7.7793 9.1706 9.1706 9.1768 9.1768 10.1543 10.1543 10.2193 10.2193 12.0589 12.0589 12.1434 12.1434 13.5906 13.5906 13.6515 13.6515 k = 0.4769 0.4769 0.2844 ( 2218 PWs) bands (ev): -3.4196 -3.4196 -3.4107 -3.4107 3.7345 3.7345 3.7687 3.7687 4.1815 4.1815 4.3444 4.3444 4.6037 4.6037 4.7247 4.7247 7.2420 7.2420 7.2677 7.2677 7.7043 7.7043 7.7975 7.7975 9.1626 9.1626 9.1713 9.1713 10.1277 10.1277 10.2241 10.2241 12.0420 12.0420 12.1677 12.1677 13.5885 13.5885 13.6785 13.6785 k = 0.4692 0.4692 0.2844 ( 2218 PWs) bands (ev): -3.4251 -3.4251 -3.4133 -3.4133 3.7280 3.7280 3.7716 3.7716 4.1505 4.1505 4.3486 4.3486 4.6132 4.6132 4.7577 4.7577 7.2408 7.2408 7.2749 7.2749 7.6926 7.6926 7.8168 7.8168 9.1526 9.1526 9.1632 9.1632 10.0976 10.0976 10.2239 10.2239 12.0266 12.0266 12.1923 12.1923 13.5924 13.5924 13.7101 13.7101 k = 0.4615 0.4615 0.2844 ( 2218 PWs) bands (ev): -3.4317 -3.4317 -3.4171 -3.4171 3.7213 3.7213 3.7720 3.7720 4.1228 4.1228 4.3446 4.3446 4.6329 4.6329 4.7916 4.7916 7.2404 7.2404 7.2828 7.2828 7.6820 7.6820 7.8368 7.8368 9.1408 9.1408 9.1525 9.1525 10.0643 10.0643 10.2189 10.2189 12.0125 12.0125 12.2167 12.2167 13.6027 13.6027 13.7462 13.7462 k = 0.4538 0.4538 0.2844 ( 2214 PWs) bands (ev): -3.4394 -3.4394 -3.4220 -3.4220 3.7140 3.7140 3.7687 3.7687 4.1001 4.1001 4.3353 4.3353 4.6600 4.6600 4.8260 4.8260 7.2408 7.2408 7.2914 7.2914 7.6724 7.6724 7.8575 7.8575 9.1278 9.1278 9.1395 9.1395 10.0281 10.0281 10.2091 10.2091 11.9994 11.9994 12.2403 12.2403 13.6198 13.6198 13.7869 13.7869 k = 0.4462 0.4462 0.2844 ( 2210 PWs) bands (ev): -3.4482 -3.4482 -3.4280 -3.4280 3.7059 3.7059 3.7607 3.7607 4.0838 4.0838 4.3238 4.3238 4.6916 4.6916 4.8605 4.8605 7.2421 7.2421 7.3005 7.3005 7.6637 7.6637 7.8787 7.8787 9.1138 9.1138 9.1245 9.1245 9.9894 9.9894 10.1945 10.1945 11.9869 11.9869 12.2624 12.2624 13.6438 13.6438 13.8322 13.8322 k = 0.4385 0.4385 0.2844 ( 2210 PWs) bands (ev): -3.4581 -3.4581 -3.4352 -3.4352 3.6970 3.6970 3.7472 3.7472 4.0749 4.0749 4.3122 4.3122 4.7258 4.7258 4.8949 4.8949 7.2441 7.2441 7.3101 7.3101 7.6559 7.6559 7.9001 7.9001 9.0994 9.0994 9.1081 9.1081 9.9482 9.9482 10.1754 10.1754 11.9746 11.9746 12.2825 12.2825 13.6752 13.6752 13.8823 13.8823 k = 0.4308 0.4308 0.2844 ( 2210 PWs) bands (ev): -3.4690 -3.4690 -3.4435 -3.4435 3.6868 3.6868 3.7281 3.7281 4.0736 4.0736 4.3020 4.3020 4.7612 4.7612 4.9290 4.9290 7.2468 7.2468 7.3200 7.3200 7.6490 7.6490 7.9215 7.9215 9.0850 9.0850 9.0907 9.0907 9.9050 9.9050 10.1520 10.1520 11.9621 11.9621 12.3000 12.3000 13.7138 13.7138 13.9372 13.9372 k = 0.4231 0.4231 0.2844 ( 2206 PWs) bands (ev): -3.4809 -3.4809 -3.4528 -3.4528 3.6754 3.6754 3.7043 3.7043 4.0794 4.0794 4.2941 4.2941 4.7969 4.7969 4.9626 4.9626 7.2501 7.2501 7.3300 7.3300 7.6430 7.6430 7.9426 7.9426 9.0710 9.0710 9.0729 9.0729 9.8600 9.8600 10.1245 10.1245 11.9492 11.9492 12.3146 12.3146 13.7598 13.7598 13.9969 13.9969 k = 0.4154 0.4154 0.2844 ( 2202 PWs) bands (ev): -3.4938 -3.4938 -3.4633 -3.4633 3.6626 3.6626 3.6769 3.6769 4.0912 4.0912 4.2892 4.2892 4.8324 4.8324 4.9955 4.9955 7.2540 7.2540 7.3399 7.3399 7.6381 7.6381 7.9630 7.9630 9.0553 9.0553 9.0579 9.0579 9.8135 9.8135 10.0933 10.0933 11.9357 11.9357 12.3258 12.3258 13.8130 13.8130 14.0614 14.0614 k = 0.4077 0.4077 0.2844 ( 2202 PWs) bands (ev): -3.5077 -3.5077 -3.4748 -3.4748 3.6469 3.6469 3.6483 3.6483 4.1082 4.1082 4.2877 4.2877 4.8672 4.8672 5.0276 5.0276 7.2583 7.2583 7.3493 7.3493 7.6343 7.6343 7.9822 7.9822 9.0385 9.0385 9.0459 9.0459 9.7655 9.7655 10.0586 10.0586 11.9215 11.9215 12.3336 12.3336 13.8730 13.8730 14.1304 14.1304 k = 0.4000 0.4000 0.2844 ( 2194 PWs) bands (ev): -3.5225 -3.5225 -3.4874 -3.4874 3.6153 3.6153 3.6327 3.6327 4.1294 4.1294 4.2898 4.2898 4.9011 4.9011 5.0587 5.0587 7.2630 7.2630 7.3580 7.3580 7.6320 7.6320 8.0001 8.0001 9.0232 9.0232 9.0355 9.0355 9.7164 9.7164 10.0207 10.0207 11.9065 11.9065 12.3379 12.3379 13.9395 13.9395 14.2038 14.2038 k = 0.3923 0.3923 0.2844 ( 2202 PWs) bands (ev): -3.5382 -3.5382 -3.5009 -3.5009 3.5829 3.5829 3.6158 3.6158 4.1541 4.1541 4.2955 4.2955 4.9336 4.9336 5.0887 5.0887 7.2678 7.2678 7.3654 7.3654 7.6313 7.6313 8.0160 8.0160 9.0101 9.0101 9.0269 9.0269 9.6664 9.6664 9.9801 9.9801 11.8907 11.8907 12.3386 12.3386 14.0120 14.0120 14.2813 14.2813 k = 0.3846 0.3846 0.2844 ( 2202 PWs) bands (ev): -3.5548 -3.5548 -3.5154 -3.5154 3.5503 3.5503 3.5980 3.5980 4.1819 4.1819 4.3048 4.3048 4.9647 4.9647 5.1175 5.1175 7.2726 7.2726 7.3714 7.3714 7.6325 7.6325 8.0298 8.0298 8.9998 8.9998 9.0204 9.0204 9.6158 9.6158 9.9370 9.9370 11.8743 11.8743 12.3359 12.3359 14.0900 14.0900 14.3624 14.3624 k = 0.3769 0.3769 0.2844 ( 2200 PWs) bands (ev): -3.5721 -3.5721 -3.5309 -3.5309 3.5179 3.5179 3.5793 3.5793 4.2125 4.2125 4.3175 4.3175 4.9941 4.9941 5.1450 5.1450 7.2773 7.2773 7.3755 7.3755 7.6358 7.6358 8.0411 8.0411 8.9928 8.9928 9.0160 9.0160 9.5647 9.5647 9.8918 9.8918 11.8573 11.8573 12.3300 12.3300 14.1731 14.1731 14.4468 14.4468 k = 0.3692 0.3692 0.2844 ( 2200 PWs) bands (ev): -3.5903 -3.5903 -3.5473 -3.5473 3.4859 3.4859 3.5601 3.5601 4.2455 4.2455 4.3334 4.3334 5.0216 5.0216 5.1711 5.1711 7.2817 7.2817 7.3776 7.3776 7.6415 7.6415 8.0497 8.0497 8.9894 8.9894 9.0137 9.0137 9.5135 9.5135 9.8450 9.8450 11.8398 11.8398 12.3210 12.3210 14.2605 14.2605 14.5340 14.5340 k = 0.3615 0.3615 0.2844 ( 2204 PWs) bands (ev): -3.6092 -3.6092 -3.5645 -3.5645 3.4547 3.4547 3.5406 3.5406 4.2808 4.2808 4.3524 4.3524 5.0471 5.0471 5.1957 5.1957 7.2855 7.2855 7.3778 7.3778 7.6493 7.6493 8.0557 8.0557 8.9898 8.9898 9.0137 9.0137 9.4626 9.4626 9.7969 9.7969 11.8220 11.8220 12.3093 12.3093 14.3517 14.3517 14.6236 14.6236 k = 0.3538 0.3538 0.2844 ( 2196 PWs) bands (ev): -3.6287 -3.6287 -3.5825 -3.5825 3.4244 3.4244 3.5211 3.5211 4.3182 4.3182 4.3742 4.3742 5.0705 5.0705 5.2187 5.2187 7.2887 7.2887 7.3763 7.3763 7.6591 7.6591 8.0591 8.0591 8.9939 8.9939 9.0156 9.0156 9.4122 9.4122 9.7482 9.7482 11.8040 11.8040 12.2950 12.2950 14.4461 14.4461 14.7149 14.7149 k = 0.3462 0.3462 0.2844 ( 2196 PWs) bands (ev): -3.6490 -3.6490 -3.6014 -3.6014 3.3952 3.3952 3.5017 3.5017 4.3575 4.3575 4.3987 4.3987 5.0915 5.0915 5.2400 5.2400 7.2909 7.2909 7.3734 7.3734 7.6707 7.6707 8.0602 8.0602 9.0015 9.0015 9.0190 9.0190 9.3631 9.3631 9.6993 9.6993 11.7858 11.7858 12.2785 12.2785 14.5431 14.5431 14.8076 14.8076 k = 0.3385 0.3385 0.2844 ( 2200 PWs) bands (ev): -3.6698 -3.6698 -3.6209 -3.6209 3.3672 3.3672 3.4827 3.4827 4.3987 4.3987 4.4256 4.4256 5.1102 5.1102 5.2595 5.2595 7.2920 7.2920 7.3696 7.3696 7.6834 7.6834 8.0594 8.0594 9.0118 9.0118 9.0234 9.0234 9.3161 9.3161 9.6511 9.6511 11.7677 11.7677 12.2600 12.2600 14.6422 14.6422 14.9011 14.9011 k = 0.3308 0.3308 0.2844 ( 2192 PWs) bands (ev): -3.6911 -3.6911 -3.6412 -3.6412 3.3405 3.3405 3.4643 3.4643 4.4417 4.4417 4.4547 4.4547 5.1263 5.1263 5.2770 5.2770 7.2919 7.2919 7.3653 7.3653 7.6970 7.6970 8.0573 8.0573 9.0240 9.0240 9.0275 9.0275 9.2725 9.2725 9.6044 9.6044 11.7497 11.7497 12.2398 12.2398 14.7427 14.7427 14.9949 14.9949 k = 0.3231 0.3231 0.2844 ( 2196 PWs) bands (ev): -3.7130 -3.7130 -3.6621 -3.6621 3.3152 3.3152 3.4467 3.4467 4.4858 4.4858 4.4864 4.4864 5.1399 5.1399 5.2925 5.2925 7.2904 7.2904 7.3611 7.3611 7.7108 7.7108 8.0544 8.0544 9.0291 9.0291 9.0366 9.0366 9.2345 9.2345 9.5605 9.5605 11.7320 11.7320 12.2182 12.2182 14.8440 14.8440 15.0886 15.0886 k = 0.3154 0.3154 0.2844 ( 2196 PWs) bands (ev): -3.7353 -3.7353 -3.6836 -3.6836 3.2914 3.2914 3.4299 3.4299 4.5186 4.5186 4.5327 4.5327 5.1509 5.1509 5.3060 5.3060 7.2874 7.2874 7.3573 7.3573 7.7244 7.7244 8.0511 8.0511 9.0249 9.0249 9.0477 9.0477 9.2058 9.2058 9.5211 9.5211 11.7146 11.7146 12.1954 12.1954 14.9457 14.9457 15.1817 15.1817 k = 0.3077 0.3077 0.2844 ( 2194 PWs) bands (ev): -3.7581 -3.7581 -3.7056 -3.7056 3.2690 3.2690 3.4141 3.4141 4.5530 4.5530 4.5805 4.5805 5.1593 5.1593 5.3172 5.3172 7.2828 7.2828 7.3545 7.3545 7.7374 7.7374 8.0481 8.0481 9.0112 9.0112 9.0550 9.0550 9.1901 9.1901 9.4885 9.4885 11.6975 11.6975 12.1717 12.1717 15.0471 15.0471 15.2737 15.2737 k = 0.3000 0.3000 0.2844 ( 2198 PWs) bands (ev): -3.7811 -3.7811 -3.7281 -3.7281 3.2482 3.2482 3.3995 3.3995 4.5887 4.5887 4.6297 4.6297 5.1651 5.1651 5.3261 5.3261 7.2767 7.2767 7.3528 7.3528 7.7494 7.7494 8.0456 8.0456 8.9877 8.9877 9.0558 9.0558 9.1878 9.1878 9.4650 9.4650 11.6810 11.6810 12.1472 12.1472 15.1477 15.1477 15.3643 15.3643 k = 0.2923 0.2923 0.2844 ( 2198 PWs) bands (ev): -3.8045 -3.8045 -3.7510 -3.7510 3.2290 3.2290 3.3861 3.3861 4.6253 4.6253 4.6802 4.6802 5.1686 5.1686 5.3326 5.3326 7.2691 7.2691 7.3526 7.3526 7.7598 7.7598 8.0441 8.0441 8.9576 8.9576 9.0476 9.0476 9.1958 9.1958 9.4528 9.4528 11.6650 11.6650 12.1223 12.1223 15.2470 15.2470 15.4530 15.4530 k = 0.2846 0.2846 0.2844 ( 2194 PWs) bands (ev): -3.8281 -3.8281 -3.7743 -3.7743 3.2115 3.2115 3.3740 3.3740 4.6625 4.6625 4.7320 4.7320 5.1700 5.1700 5.3367 5.3367 7.2601 7.2601 7.3542 7.3542 7.7684 7.7684 8.0436 8.0436 8.9247 8.9247 9.0297 9.0297 9.2105 9.2105 9.4526 9.4526 11.6497 11.6497 12.0970 12.0970 15.3445 15.3445 15.5395 15.5395 k = 0.2769 0.2769 0.2844 ( 2196 PWs) bands (ev): -3.8518 -3.8518 -3.7980 -3.7980 3.1956 3.1956 3.3632 3.3632 4.6997 4.6997 4.7849 4.7849 5.1697 5.1697 5.3383 5.3383 7.2500 7.2500 7.3576 7.3576 7.7749 7.7749 8.0445 8.0445 8.8914 8.8914 9.0030 9.0030 9.2294 9.2294 9.4632 9.4632 11.6352 11.6352 12.0717 12.0717 15.4397 15.4397 15.6234 15.6234 k = 0.2692 0.2692 0.2844 ( 2196 PWs) bands (ev): -3.8757 -3.8757 -3.8218 -3.8218 3.1813 3.1813 3.3539 3.3539 4.7363 4.7363 4.8387 4.8387 5.1683 5.1683 5.3374 5.3374 7.2388 7.2388 7.3630 7.3630 7.7789 7.7789 8.0466 8.0466 8.8593 8.8593 8.9696 8.9696 9.2511 9.2511 9.4825 9.4825 11.6214 11.6214 12.0465 12.0465 15.5322 15.5322 15.7044 15.7044 k = 0.2615 0.2615 0.2844 ( 2198 PWs) bands (ev): -3.8997 -3.8997 -3.8459 -3.8459 3.1688 3.1688 3.3460 3.3460 4.7713 4.7713 4.8932 4.8932 5.1669 5.1669 5.3341 5.3341 7.2269 7.2269 7.3703 7.3703 7.7803 7.7803 8.0500 8.0500 8.8292 8.8292 8.9316 8.9316 9.2748 9.2748 9.5080 9.5080 11.6086 11.6086 12.0216 12.0216 15.6214 15.6214 15.7822 15.7822 k = 0.2538 0.2538 0.2844 ( 2202 PWs) bands (ev): -3.9236 -3.9236 -3.8701 -3.8701 3.1580 3.1580 3.3397 3.3397 4.8031 4.8031 4.9482 4.9482 5.1668 5.1668 5.3287 5.3287 7.2145 7.2145 7.3794 7.3794 7.7791 7.7791 8.0546 8.0546 8.8015 8.8015 8.8908 8.8908 9.2999 9.2999 9.5378 9.5378 11.5967 11.5967 11.9972 11.9972 15.7071 15.7071 15.8564 15.8564 k = 0.2462 0.2462 0.2844 ( 2202 PWs) bands (ev): -3.9475 -3.9475 -3.8944 -3.8944 3.1489 3.1489 3.3348 3.3348 4.8299 4.8299 5.0030 5.0030 5.1700 5.1700 5.3215 5.3215 7.2017 7.2017 7.3903 7.3903 7.7752 7.7752 8.0604 8.0604 8.7765 8.7765 8.8485 8.8485 9.3261 9.3261 9.5705 9.5705 11.5859 11.5859 11.9734 11.9734 15.7888 15.7888 15.9269 15.9269 k = 0.2385 0.2385 0.2844 ( 2198 PWs) bands (ev): -3.9713 -3.9713 -3.9187 -3.9187 3.1415 3.1415 3.3316 3.3316 4.8495 4.8495 5.0565 5.0565 5.1788 5.1788 5.3136 5.3136 7.1887 7.1887 7.4025 7.4025 7.7689 7.7689 8.0672 8.0672 8.7543 8.7543 8.8056 8.8056 9.3530 9.3530 9.6050 9.6050 11.5763 11.5763 11.9505 11.9505 15.8661 15.8661 15.9934 15.9934 k = 0.2308 0.2308 0.2844 ( 2206 PWs) bands (ev): -3.9950 -3.9950 -3.9429 -3.9429 3.1359 3.1359 3.3299 3.3299 4.8600 4.8600 5.1062 5.1062 5.1950 5.1950 5.3074 5.3074 7.1758 7.1758 7.4157 7.4157 7.7606 7.7606 8.0749 8.0749 8.7347 8.7347 8.7627 8.7627 9.3804 9.3804 9.6405 9.6405 11.5680 11.5680 11.9285 11.9285 15.9387 15.9387 16.0555 16.0555 k = 0.2231 0.2231 0.2844 ( 2202 PWs) bands (ev): -4.0184 -4.0184 -3.9671 -3.9671 3.1320 3.1320 3.3299 3.3299 4.8607 4.8607 5.1465 5.1465 5.2196 5.2196 5.3086 5.3086 7.1631 7.1631 7.4294 7.4294 7.7509 7.7509 8.0833 8.0833 8.7177 8.7177 8.7204 8.7204 9.4081 9.4081 9.6764 9.6764 11.5610 11.5610 11.9077 11.9077 16.0063 16.0063 16.1130 16.1130 k = 0.2154 0.2154 0.2844 ( 2200 PWs) bands (ev): -4.0416 -4.0416 -3.9911 -3.9911 3.1298 3.1298 3.3315 3.3315 4.8522 4.8522 5.1678 5.1678 5.2518 5.2518 5.3267 5.3267 7.1507 7.1507 7.4427 7.4427 7.7409 7.7409 8.0922 8.0922 8.6789 8.6789 8.7028 8.7028 9.4359 9.4359 9.7123 9.7123 11.5554 11.5554 11.8881 11.8881 16.0686 16.0686 16.1657 16.1657 k = 0.2077 0.2077 0.2844 ( 2200 PWs) bands (ev): -4.0645 -4.0645 -4.0149 -4.0149 3.1293 3.1293 3.3346 3.3346 4.8362 4.8362 5.1671 5.1671 5.2902 5.2902 5.3646 5.3646 7.1387 7.1387 7.4546 7.4546 7.7316 7.7316 8.1017 8.1017 8.6384 8.6384 8.6898 8.6898 9.4637 9.4637 9.7477 9.7477 11.5514 11.5514 11.8699 11.8699 16.1254 16.1254 16.2134 16.2134 k = 0.2000 0.2000 0.2844 ( 2200 PWs) bands (ev): -4.0869 -4.0869 -4.0384 -4.0384 3.1306 3.1306 3.3394 3.3394 4.8142 4.8142 5.1518 5.1518 5.3334 5.3334 5.4150 5.4150 7.1272 7.1272 7.4637 7.4637 7.7246 7.7246 8.1114 8.1114 8.5991 8.5991 8.6782 8.6782 9.4913 9.4913 9.7824 9.7824 11.5490 11.5490 11.8533 11.8533 16.1763 16.1763 16.2557 16.2557 k = 0.1923 0.1923 0.2844 ( 2204 PWs) bands (ev): -4.1090 -4.1090 -4.0616 -4.0616 3.1335 3.1335 3.3458 3.3458 4.7874 4.7874 5.1286 5.1286 5.3800 5.3800 5.4712 5.4712 7.1162 7.1162 7.4687 7.4687 7.7215 7.7215 8.1211 8.1211 8.5613 8.5613 8.6677 8.6677 9.5187 9.5187 9.8160 9.8160 11.5482 11.5482 11.8383 11.8383 16.2213 16.2213 16.2926 16.2926 k = 0.1846 0.1846 0.2844 ( 2192 PWs) bands (ev): -4.1306 -4.1306 -4.0843 -4.0843 3.1382 3.1382 3.3539 3.3539 4.7571 4.7571 5.1004 5.1004 5.4292 5.4292 5.5301 5.5301 7.1059 7.1059 7.4683 7.4683 7.7235 7.7235 8.1307 8.1307 8.5250 8.5250 8.6578 8.6578 9.5458 9.5458 9.8483 9.8483 11.5491 11.5491 11.8250 11.8250 16.2603 16.2603 16.3239 16.3239 k = 0.1769 0.1769 0.2844 ( 2192 PWs) bands (ev): -4.1516 -4.1516 -4.1067 -4.1067 3.1444 3.1444 3.3635 3.3635 4.7238 4.7238 5.0687 5.0687 5.4803 5.4803 5.5905 5.5905 7.0963 7.0963 7.4622 7.4622 7.7311 7.7311 8.1399 8.1399 8.4905 8.4905 8.6482 8.6482 9.5725 9.5725 9.8791 9.8791 11.5519 11.5519 11.8135 11.8135 16.2930 16.2930 16.3495 16.3495 k = 0.1692 0.1692 0.2844 ( 2198 PWs) bands (ev): -4.1721 -4.1721 -4.1286 -4.1286 3.1524 3.1524 3.3746 3.3746 4.6882 4.6882 5.0342 5.0342 5.5326 5.5326 5.6516 5.6516 7.0874 7.0874 7.4510 7.4510 7.7439 7.7439 8.1481 8.1481 8.4580 8.4580 8.6386 8.6386 9.5986 9.5986 9.9082 9.9082 11.5563 11.5563 11.8038 11.8038 16.3195 16.3195 16.3694 16.3694 k = 0.1615 0.1615 0.2844 ( 2194 PWs) bands (ev): -4.1919 -4.1919 -4.1499 -4.1499 3.1620 3.1620 3.3874 3.3874 4.6508 4.6508 4.9974 4.9974 5.5859 5.5859 5.7127 5.7127 7.0792 7.0792 7.4358 7.4358 7.7608 7.7608 8.1549 8.1549 8.4281 8.4281 8.6287 8.6287 9.6243 9.6243 9.9354 9.9354 11.5627 11.5627 11.7960 11.7960 16.3398 16.3398 16.3837 16.3837 k = 0.1538 0.1538 0.2844 ( 2194 PWs) bands (ev): -4.2111 -4.2111 -4.1706 -4.1706 3.1732 3.1732 3.4016 3.4016 4.6119 4.6119 4.9587 4.9587 5.6398 5.6398 5.7737 5.7737 7.0720 7.0720 7.4179 7.4179 7.7806 7.7806 8.1595 8.1595 8.4015 8.4015 8.6183 8.6183 9.6494 9.6494 9.9606 9.9606 11.5707 11.5707 11.7900 11.7900 16.3542 16.3542 16.3924 16.3924 k = 0.1462 0.1462 0.2844 ( 2194 PWs) bands (ev): -4.2296 -4.2296 -4.1907 -4.1907 3.1859 3.1859 3.4173 3.4173 4.5718 4.5718 4.9183 4.9183 5.6940 5.6940 5.8341 5.8341 7.0658 7.0658 7.3981 7.3981 7.8022 7.8022 8.1607 8.1607 8.3789 8.3789 8.6071 8.6071 9.6740 9.6740 9.9838 9.9838 11.5805 11.5805 11.7859 11.7859 16.3626 16.3626 16.3957 16.3957 k = 0.1385 0.1385 0.2844 ( 2202 PWs) bands (ev): -4.2474 -4.2474 -4.2101 -4.2101 3.2003 3.2003 3.4345 3.4345 4.5308 4.5308 4.8765 4.8765 5.7482 5.7482 5.8936 5.8936 7.0606 7.0606 7.3775 7.3775 7.8247 7.8247 8.1576 8.1576 8.3614 8.3614 8.5952 8.5952 9.6980 9.6980 10.0048 10.0048 11.5920 11.5920 11.7836 11.7836 16.3655 16.3655 16.3940 16.3940 k = 0.1308 0.1308 0.2844 ( 2194 PWs) bands (ev): -4.2643 -4.2643 -4.2288 -4.2288 3.2161 3.2161 3.4531 3.4531 4.4891 4.4891 4.8335 4.8335 5.8022 5.8022 5.9520 5.9520 7.0566 7.0566 7.3567 7.3567 7.8473 7.8473 8.1492 8.1492 8.3497 8.3497 8.5824 8.5824 9.7215 9.7215 10.0236 10.0236 11.6049 11.6049 11.7831 11.7831 16.3632 16.3632 16.3876 16.3876 k = 0.1231 0.1231 0.2844 ( 2194 PWs) bands (ev): -4.2804 -4.2804 -4.2467 -4.2467 3.2335 3.2335 3.4730 3.4730 4.4469 4.4469 4.7895 4.7895 5.8558 5.8558 6.0087 6.0087 7.0540 7.0540 7.3360 7.3360 7.8694 7.8694 8.1355 8.1355 8.3438 8.3438 8.5688 8.5688 9.7444 9.7444 10.0401 10.0401 11.6193 11.6193 11.7841 11.7841 16.3560 16.3560 16.3770 16.3770 k = 0.1154 0.1154 0.2844 ( 2192 PWs) bands (ev): -4.2957 -4.2957 -4.2638 -4.2638 3.2523 3.2523 3.4941 3.4941 4.4045 4.4045 4.7447 4.7447 5.9087 5.9087 6.0636 6.0636 7.0528 7.0528 7.3161 7.3161 7.8905 7.8905 8.1174 8.1174 8.3428 8.3428 8.5546 8.5546 9.7668 9.7668 10.0544 10.0544 11.6348 11.6348 11.7865 11.7865 16.3445 16.3445 16.3626 16.3626 k = 0.1077 0.1077 0.2844 ( 2196 PWs) bands (ev): -4.3100 -4.3100 -4.2801 -4.2801 3.2726 3.2726 3.5165 3.5165 4.3621 4.3621 4.6993 4.6993 5.9607 5.9607 6.1161 6.1161 7.0533 7.0533 7.2970 7.2970 7.9100 7.9100 8.0960 8.0960 8.3454 8.3454 8.5398 8.5398 9.7887 9.7887 10.0664 10.0664 11.6514 11.6514 11.7903 11.7903 16.3292 16.3292 16.3450 16.3450 k = 0.1000 0.1000 0.2844 ( 2204 PWs) bands (ev): -4.3234 -4.3234 -4.2955 -4.2955 3.2942 3.2942 3.5398 3.5398 4.3200 4.3200 4.6534 4.6534 6.0114 6.0114 6.1659 6.1659 7.0556 7.0556 7.2792 7.2792 7.9273 7.9273 8.0727 8.0727 8.3504 8.3504 8.5248 8.5248 9.8101 9.8101 10.0762 10.0762 11.6687 11.6687 11.7952 11.7952 16.3106 16.3106 16.3247 16.3247 k = 0.0923 0.0923 0.2844 ( 2200 PWs) bands (ev): -4.3359 -4.3359 -4.3099 -4.3099 3.3172 3.3172 3.5640 3.5640 4.2783 4.2783 4.6073 4.6073 6.0607 6.0607 6.2126 6.2126 7.0598 7.0598 7.2628 7.2628 7.9422 7.9422 8.0483 8.0483 8.3568 8.3568 8.5098 8.5098 9.8309 9.8309 10.0839 10.0839 11.6865 11.6865 11.8009 11.8009 16.2895 16.2895 16.3023 16.3023 k = 0.0846 0.0846 0.2844 ( 2208 PWs) bands (ev): -4.3474 -4.3474 -4.3234 -4.3234 3.3414 3.3414 3.5888 3.5888 4.2374 4.2374 4.5610 4.5610 6.1083 6.1083 6.2556 6.2556 7.0660 7.0660 7.2480 7.2480 7.9540 7.9540 8.0237 8.0237 8.3639 8.3639 8.4953 8.4953 9.8513 9.8513 10.0894 10.0894 11.7046 11.7046 11.8073 11.8073 16.2665 16.2665 16.2785 16.2785 k = 0.0769 0.0769 0.2844 ( 2212 PWs) bands (ev): -4.3578 -4.3578 -4.3360 -4.3360 3.3669 3.3669 3.6139 3.6139 4.1978 4.1978 4.5148 4.5148 6.1538 6.1538 6.2947 6.2947 7.0741 7.0741 7.2349 7.2349 7.9625 7.9625 7.9995 7.9995 8.3714 8.3714 8.4816 8.4816 9.8712 9.8712 10.0930 10.0930 11.7227 11.7227 11.8141 11.8141 16.2424 16.2424 16.2538 16.2538 k = 0.0692 0.0692 0.2844 ( 2204 PWs) bands (ev): -4.3673 -4.3673 -4.3475 -4.3475 3.3935 3.3935 3.6388 3.6388 4.1599 4.1599 4.4687 4.4687 6.1969 6.1969 6.3295 6.3295 7.0840 7.0840 7.2235 7.2235 7.9673 7.9673 7.9764 7.9764 8.3788 8.3788 8.4692 8.4692 9.8906 9.8906 10.0946 10.0946 11.7404 11.7404 11.8210 11.8210 16.2178 16.2178 16.2289 16.2289 k = 0.0615 0.0615 0.2844 ( 2202 PWs) bands (ev): -4.3756 -4.3756 -4.3580 -4.3580 3.4212 3.4212 3.6628 3.6628 4.1245 4.1245 4.4231 4.4231 6.2374 6.2374 6.3598 6.3598 7.0954 7.0954 7.2140 7.2140 7.9548 7.9548 7.9683 7.9683 8.3859 8.3859 8.4583 8.4583 9.9094 9.9094 10.0943 10.0943 11.7576 11.7576 11.8278 11.8278 16.1936 16.1936 16.2043 16.2043 k = 0.0538 0.0538 0.2844 ( 2206 PWs) bands (ev): -4.3829 -4.3829 -4.3674 -4.3674 3.4498 3.4498 3.6849 3.6849 4.0927 4.0927 4.3780 4.3780 6.2749 6.2749 6.3853 6.3853 7.1080 7.1080 7.2063 7.2063 7.9354 7.9354 7.9657 7.9657 8.3925 8.3925 8.4491 8.4491 9.9277 9.9277 10.0922 10.0922 11.7739 11.7739 11.8342 11.8342 16.1704 16.1704 16.1808 16.1808 k = 0.0462 0.0462 0.2844 ( 2206 PWs) bands (ev): -4.3891 -4.3891 -4.3758 -4.3758 3.4793 3.4793 3.7034 3.7034 4.0662 4.0662 4.3336 4.3336 6.3091 6.3091 6.4061 6.4061 7.1211 7.1211 7.2002 7.2002 7.9186 7.9186 7.9596 7.9596 8.3985 8.3985 8.4417 8.4417 9.9454 9.9454 10.0885 10.0885 11.7891 11.7891 11.8398 11.8398 16.1490 16.1490 16.1588 16.1588 k = 0.0385 0.0385 0.2844 ( 2210 PWs) bands (ev): -4.3942 -4.3942 -4.3831 -4.3831 3.5094 3.5094 3.7163 3.7163 4.0471 4.0471 4.2902 4.2902 6.3398 6.3398 6.4221 6.4221 7.1342 7.1342 7.1956 7.1956 7.9051 7.9051 7.9508 7.9508 8.4039 8.4039 8.4359 8.4359 9.9625 9.9625 10.0832 10.0832 11.8030 11.8030 11.8445 11.8445 16.1300 16.1300 16.1388 16.1388 k = 0.0308 0.0308 0.2844 ( 2212 PWs) bands (ev): -4.3982 -4.3982 -4.3893 -4.3893 3.5400 3.5400 3.7213 3.7213 4.0376 4.0376 4.2480 4.2480 6.3667 6.3667 6.4335 6.4335 7.1465 7.1465 7.1921 7.1921 7.8953 7.8953 7.9399 7.9399 8.4086 8.4086 8.4315 8.4315 9.9788 9.9788 10.0764 10.0764 11.8153 11.8153 11.8481 11.8481 16.1139 16.1139 16.1215 16.1215 k = 0.0231 0.0231 0.2844 ( 2208 PWs) bands (ev): -4.4011 -4.4011 -4.3944 -4.3944 3.5708 3.5708 3.7171 3.7171 4.0392 4.0392 4.2074 4.2074 6.3898 6.3898 6.4403 6.4403 7.1575 7.1575 7.1894 7.1894 7.8895 7.8895 7.9280 7.9280 8.4126 8.4126 8.4281 8.4281 9.9944 9.9944 10.0682 10.0682 11.8259 11.8259 11.8502 11.8502 16.1012 16.1012 16.1073 16.1073 k = 0.0154 0.0154 0.2844 ( 2204 PWs) bands (ev): -4.4028 -4.4028 -4.3983 -4.3983 3.6013 3.6013 3.7040 3.7040 4.0514 4.0514 4.1687 4.1687 6.4087 6.4087 6.4426 6.4426 7.1668 7.1668 7.1867 7.1867 7.8879 7.8879 7.9160 7.9160 8.4159 8.4159 8.4255 8.4255 10.0092 10.0092 10.0587 10.0587 11.8347 11.8347 11.8508 11.8508 16.0923 16.0923 16.0965 16.0965 k = 0.0077 0.0077 0.2844 ( 2204 PWs) bands (ev): -4.4034 -4.4034 -4.4012 -4.4012 3.6310 3.6310 3.6839 3.6839 4.0724 4.0724 4.1327 4.1327 6.4236 6.4236 6.4405 6.4405 7.1741 7.1741 7.1837 7.1837 7.8902 7.8902 7.9051 7.9051 8.4187 8.4187 8.4232 8.4232 10.0231 10.0231 10.0479 10.0479 11.8416 11.8416 11.8496 11.8496 16.0873 16.0873 16.0894 16.0894 k = 0.0000 0.0000 0.2844 ( 2200 PWs) bands (ev): -4.4028 -4.4028 -4.4028 -4.4028 3.6589 3.6589 3.6589 3.6589 4.1002 4.1002 4.1002 4.1002 6.4342 6.4342 6.4342 6.4342 7.1797 7.1797 7.1797 7.1797 7.8962 7.8962 7.8962 7.8962 8.4211 8.4211 8.4211 8.4211 10.0360 10.0360 10.0360 10.0360 11.8465 11.8465 11.8465 11.8465 16.0863 16.0863 16.0863 16.0863 k = 0.0000 0.5000-0.0000 ( 2202 PWs) bands (ev): -4.3463 -4.3463 -3.2980 -3.2980 2.7736 2.7736 3.0230 3.0230 4.1137 4.1137 4.8974 4.8974 5.7403 5.7403 6.1101 6.1101 7.2572 7.2572 7.3567 7.3567 7.6284 7.6284 7.8061 7.8061 8.4560 8.4560 9.2421 9.2421 10.0137 10.0137 10.1083 10.1083 11.5636 11.5636 13.0015 13.0015 13.2139 13.2139 15.3845 15.3845 k = 0.0000 0.5000 0.0109 ( 2200 PWs) bands (ev): -4.3464 -4.3464 -3.2978 -3.2978 2.7733 2.7733 3.0231 3.0231 4.1129 4.1129 4.8977 4.8977 5.7417 5.7417 6.1127 6.1127 7.2566 7.2566 7.3566 7.3566 7.6277 7.6277 7.8062 7.8062 8.4563 8.4563 9.2377 9.2377 10.0080 10.0080 10.1073 10.1073 11.5725 11.5725 13.0046 13.0046 13.2104 13.2104 15.3924 15.3924 k = 0.0000 0.5000 0.0219 ( 2196 PWs) bands (ev): -4.3466 -4.3466 -3.2974 -3.2974 2.7723 2.7723 3.0235 3.0235 4.1104 4.1104 4.8987 4.8987 5.7460 5.7460 6.1203 6.1203 7.2546 7.2546 7.3564 7.3564 7.6254 7.6254 7.8066 7.8066 8.4574 8.4574 9.2246 9.2246 9.9913 9.9913 10.1045 10.1045 11.5988 11.5988 13.0135 13.0135 13.2005 13.2005 15.4158 15.4158 k = 0.0000 0.5000 0.0328 ( 2196 PWs) bands (ev): -4.3471 -4.3471 -3.2968 -3.2968 2.7707 2.7707 3.0240 3.0240 4.1062 4.1062 4.9003 4.9003 5.7532 5.7532 6.1328 6.1328 7.2513 7.2513 7.3561 7.3561 7.6216 7.6216 7.8072 7.8072 8.4592 8.4592 9.2034 9.2034 9.9644 9.9644 10.0996 10.0996 11.6417 11.6417 13.0262 13.0262 13.1865 13.1865 15.4539 15.4539 k = 0.0000 0.5000 0.0438 ( 2200 PWs) bands (ev): -4.3477 -4.3477 -3.2959 -3.2959 2.7684 2.7684 3.0247 3.0247 4.1005 4.1005 4.9026 4.9026 5.7632 5.7632 6.1500 6.1500 7.2466 7.2466 7.3558 7.3558 7.6164 7.6164 7.8079 7.8079 8.4616 8.4616 9.1750 9.1750 9.9281 9.9281 10.0928 10.0928 11.6998 11.6998 13.0378 13.0378 13.1737 13.1737 15.5053 15.5053 k = 0.0000 0.5000 0.0547 ( 2192 PWs) bands (ev): -4.3484 -4.3484 -3.2948 -3.2948 2.7656 2.7656 3.0256 3.0256 4.0934 4.0934 4.9056 4.9056 5.7759 5.7759 6.1717 6.1717 7.2406 7.2406 7.3555 7.3555 7.6101 7.6101 7.8087 7.8087 8.4646 8.4646 9.1404 9.1404 9.8833 9.8833 10.0848 10.0848 11.7715 11.7715 13.0390 13.0390 13.1723 13.1723 15.5685 15.5685 k = 0.0000 0.5000 0.0656 ( 2194 PWs) bands (ev): -4.3493 -4.3493 -3.2934 -3.2934 2.7622 2.7622 3.0267 3.0267 4.0851 4.0851 4.9092 4.9092 5.7913 5.7913 6.1976 6.1976 7.2332 7.2332 7.3552 7.3552 7.6026 7.6026 7.8094 7.8094 8.4682 8.4682 9.1010 9.1010 9.8304 9.8304 10.0759 10.0759 11.8550 11.8550 13.0227 13.0227 13.1895 13.1895 15.6417 15.6417 k = 0.0000 0.5000 0.0766 ( 2190 PWs) bands (ev): -4.3503 -4.3503 -3.2919 -3.2919 2.7584 2.7584 3.0279 3.0279 4.0757 4.0757 4.9136 4.9136 5.8094 5.8094 6.2271 6.2271 7.2244 7.2244 7.3551 7.3551 7.5941 7.5941 7.8100 7.8100 8.4722 8.4722 9.0579 9.0579 9.7704 9.7704 10.0667 10.0667 11.9488 11.9488 12.9933 12.9933 13.2217 13.2217 15.7231 15.7231 k = 0.0000 0.5000 0.0875 ( 2194 PWs) bands (ev): -4.3515 -4.3515 -3.2902 -3.2902 2.7541 2.7541 3.0293 3.0293 4.0654 4.0654 4.9186 4.9186 5.8299 5.8299 6.2599 6.2599 7.2143 7.2143 7.3554 7.3554 7.5848 7.5848 7.8104 7.8104 8.4766 8.4766 9.0126 9.0126 9.7040 9.7040 10.0576 10.0576 12.0513 12.0513 12.9571 12.9571 13.2626 13.2626 15.8108 15.8108 k = 0.0000 0.5000 0.0985 ( 2190 PWs) bands (ev): -4.3527 -4.3527 -3.2884 -3.2884 2.7495 2.7495 3.0308 3.0308 4.0544 4.0544 4.9242 4.9242 5.8528 5.8528 6.2954 6.2954 7.2028 7.2028 7.3561 7.3561 7.5749 7.5749 7.8106 7.8106 8.4813 8.4813 8.9661 8.9661 9.6318 9.6318 10.0488 10.0488 12.1610 12.1610 12.9181 12.9181 13.3086 13.3086 15.9028 15.9028 k = 0.0000 0.5000 0.1094 ( 2186 PWs) bands (ev): -4.3540 -4.3540 -3.2864 -3.2864 2.7446 2.7446 3.0323 3.0323 4.0429 4.0429 4.9305 4.9305 5.8779 5.8779 6.3328 6.3328 7.1901 7.1901 7.3576 7.3576 7.5644 7.5644 7.8106 7.8106 8.4861 8.4861 8.9195 8.9195 9.5548 9.5548 10.0404 10.0404 12.2765 12.2765 12.8786 12.8786 13.3576 13.3576 15.9969 15.9969 k = 0.0000 0.5000 0.1203 ( 2186 PWs) bands (ev): -4.3554 -4.3554 -3.2843 -3.2843 2.7395 2.7395 3.0339 3.0339 4.0311 4.0311 4.9373 4.9373 5.9052 5.9052 6.3716 6.3716 7.1763 7.1763 7.3601 7.3601 7.5537 7.5537 7.8104 7.8104 8.4910 8.4910 8.8738 8.8738 9.4737 9.4737 10.0325 10.0325 12.3961 12.3961 12.8404 12.8404 13.4083 13.4083 16.0907 16.0907 k = 0.0000 0.5000 0.1313 ( 2190 PWs) bands (ev): -4.3568 -4.3568 -3.2822 -3.2822 2.7343 2.7343 3.0356 3.0356 4.0192 4.0192 4.9445 4.9445 5.9345 5.9345 6.4107 6.4107 7.1614 7.1614 7.3639 7.3639 7.5428 7.5428 7.8100 7.8100 8.4957 8.4957 8.8297 8.8297 9.3893 9.3893 10.0250 10.0250 12.5173 12.5173 12.8060 12.8060 13.4595 13.4595 16.1813 16.1813 k = 0.0000 0.5000 0.1422 ( 2194 PWs) bands (ev): -4.3582 -4.3582 -3.2801 -3.2801 2.7290 2.7290 3.0373 3.0373 4.0074 4.0074 4.9521 4.9521 5.9656 5.9656 6.4493 6.4493 7.1458 7.1458 7.3692 7.3692 7.5322 7.5322 7.8097 7.8097 8.5001 8.5001 8.7881 8.7881 9.3021 9.3021 10.0181 10.0181 12.6301 12.6301 12.7848 12.7848 13.5105 13.5105 16.2650 16.2650 k = 0.0000 0.5000 0.1532 ( 2198 PWs) bands (ev): -4.3596 -4.3596 -3.2780 -3.2780 2.7238 2.7238 3.0389 3.0389 3.9957 3.9957 4.9600 4.9600 5.9983 5.9983 6.4861 6.4861 7.1296 7.1296 7.3764 7.3764 7.5222 7.5222 7.8094 7.8094 8.5040 8.5040 8.7494 8.7494 9.2131 9.2131 10.0117 10.0117 12.6843 12.6843 12.8267 12.8267 13.5604 13.5604 16.3372 16.3372 k = 0.0000 0.5000 0.1641 ( 2206 PWs) bands (ev): -4.3610 -4.3610 -3.2759 -3.2759 2.7186 2.7186 3.0405 3.0405 3.9845 3.9845 4.9681 4.9681 6.0324 6.0324 6.5201 6.5201 7.1134 7.1134 7.3856 7.3856 7.5134 7.5134 7.8094 7.8094 8.5071 8.5071 8.7141 8.7141 9.1227 9.1227 10.0058 10.0058 12.6713 12.6713 12.9395 12.9395 13.6086 13.6086 16.3928 16.3928 k = 0.0000 0.5000 0.1750 ( 2206 PWs) bands (ev): -4.3623 -4.3623 -3.2738 -3.2738 2.7136 2.7136 3.0421 3.0421 3.9739 3.9739 4.9761 4.9761 6.0678 6.0678 6.5497 6.5497 7.0975 7.0975 7.3962 7.3962 7.5070 7.5070 7.8101 7.8101 8.5090 8.5090 8.6826 8.6826 9.0317 9.0317 10.0005 10.0005 12.6467 12.6467 13.0670 13.0670 13.6546 13.6546 16.4267 16.4267 k = 0.0000 0.5000 0.1860 ( 2196 PWs) bands (ev): -4.3636 -4.3636 -3.2719 -3.2719 2.7089 2.7089 3.0435 3.0435 3.9638 3.9638 4.9841 4.9841 6.1042 6.1042 6.5739 6.5739 7.0824 7.0824 7.4069 7.4069 7.5050 7.5050 7.8118 7.8118 8.5094 8.5094 8.6553 8.6553 8.9410 8.9410 9.9956 9.9956 12.6218 12.6218 13.1966 13.1966 13.6978 13.6978 16.4349 16.4349 k = 0.0000 0.5000 0.1969 ( 2198 PWs) bands (ev): -4.3648 -4.3648 -3.2701 -3.2701 2.7045 2.7045 3.0449 3.0449 3.9546 3.9546 4.9917 4.9917 6.1412 6.1412 6.5916 6.5916 7.0687 7.0687 7.4153 7.4153 7.5101 7.5101 7.8151 7.8151 8.5078 8.5078 8.6318 8.6318 8.8518 8.8518 9.9913 9.9913 12.5987 12.5987 13.3249 13.3249 13.7379 13.7379 16.4144 16.4144 k = 0.0000 0.5000 0.2078 ( 2198 PWs) bands (ev): -4.3659 -4.3659 -3.2684 -3.2684 2.7004 2.7004 3.0462 3.0462 3.9462 3.9462 4.9990 4.9990 6.1786 6.1786 6.6020 6.6020 7.0566 7.0566 7.4189 7.4189 7.5242 7.5242 7.8207 7.8207 8.5037 8.5037 8.6112 8.6112 8.7662 8.7662 9.9875 9.9875 12.5780 12.5780 13.4496 13.4496 13.7745 13.7745 16.3643 16.3643 k = 0.0000 0.5000 0.2188 ( 2190 PWs) bands (ev): -4.3669 -4.3669 -3.2669 -3.2669 2.6968 2.6968 3.0473 3.0473 3.9387 3.9387 5.0056 5.0056 6.2159 6.2159 6.6051 6.6051 7.0464 7.0464 7.4184 7.4184 7.5459 7.5459 7.8297 7.8297 8.4965 8.4965 8.5885 8.5885 8.6903 8.6903 9.9842 9.9842 12.5600 12.5600 13.5681 13.5681 13.8076 13.8076 16.2916 16.2916 k = 0.0000 0.5000 0.2297 ( 2190 PWs) bands (ev): -4.3677 -4.3677 -3.2656 -3.2656 2.6936 2.6936 3.0483 3.0483 3.9323 3.9323 5.0116 5.0116 6.2526 6.2526 6.6013 6.6013 7.0381 7.0381 7.4156 7.4156 7.5714 7.5714 7.8436 7.8436 8.4838 8.4838 8.5516 8.5516 8.6398 8.6398 9.9814 9.9814 12.5448 12.5448 13.6771 13.6771 13.8374 13.8374 16.2098 16.2098 k = 0.0000 0.5000 0.2407 ( 2194 PWs) bands (ev): -4.3685 -4.3685 -3.2645 -3.2645 2.6910 2.6910 3.0491 3.0491 3.9270 3.9270 5.0166 5.0166 6.2879 6.2879 6.5917 6.5917 7.0317 7.0317 7.4121 7.4121 7.5966 7.5966 7.8638 7.8638 8.4509 8.4509 8.5119 8.5119 8.6188 8.6188 9.9792 9.9792 12.5323 12.5323 13.7710 13.7710 13.8662 13.8662 16.1295 16.1295 k = 0.0000 0.5000 0.2516 ( 2186 PWs) bands (ev): -4.3690 -4.3690 -3.2637 -3.2637 2.6889 2.6889 3.0497 3.0497 3.9228 3.9228 5.0207 5.0207 6.3207 6.3207 6.5782 6.5782 7.0269 7.0269 7.4087 7.4087 7.6181 7.6181 7.8904 7.8904 8.3916 8.3916 8.4951 8.4951 8.6104 8.6104 9.9774 9.9774 12.5227 12.5227 13.8372 13.8372 13.9024 13.9024 16.0582 16.0582 k = 0.0000 0.5000 0.2625 ( 2176 PWs) bands (ev): -4.3694 -4.3694 -3.2630 -3.2630 2.6874 2.6874 3.0502 3.0502 3.9198 3.9198 5.0237 5.0237 6.3488 6.3488 6.5633 6.5633 7.0237 7.0237 7.4061 7.4061 7.6338 7.6338 7.9210 7.9210 8.3311 8.3311 8.4875 8.4875 8.6065 8.6065 9.9762 9.9762 12.5159 12.5159 13.8680 13.8680 13.9495 13.9495 16.0019 16.0019 k = 0.0000 0.5000 0.2735 ( 2180 PWs) bands (ev): -4.3697 -4.3697 -3.2627 -3.2627 2.6865 2.6865 3.0505 3.0505 3.9179 3.9179 5.0255 5.0255 6.3690 6.3690 6.5508 6.5508 7.0217 7.0217 7.4044 7.4044 7.6431 7.6431 7.9483 7.9483 8.2851 8.2851 8.4836 8.4836 8.6047 8.6047 9.9754 9.9754 12.5118 12.5118 13.8807 13.8807 13.9856 13.9856 15.9657 15.9657 k = 0.0000 0.5000 0.2844 ( 2188 PWs) bands (ev): -4.3698 -4.3698 -3.2625 -3.2625 2.6861 2.6861 3.0506 3.0506 3.9173 3.9173 5.0261 5.0261 6.3766 6.3766 6.5458 6.5458 7.0211 7.0211 7.4038 7.4038 7.6461 7.6461 7.9599 7.9599 8.2672 8.2672 8.4824 8.4824 8.6042 8.6042 9.9752 9.9752 12.5104 12.5104 13.8845 13.8845 13.9986 13.9986 15.9532 15.9532 k = 0.5000 0.5000-0.0000 ( 2188 PWs) bands (ev): -3.5016 -3.5016 -3.3110 -3.3110 3.0660 3.0660 3.1296 3.1296 4.0062 4.0062 4.7968 4.7968 6.4188 6.4188 6.4351 6.4351 6.4491 6.4491 7.1112 7.1112 7.3543 7.3543 7.7957 7.7957 8.1520 8.1520 8.2017 8.2017 10.2818 10.2818 10.5392 10.5392 10.9466 10.9466 11.5417 11.5417 14.6412 14.6412 16.0021 16.0021 k = 0.5000 0.5000 0.0109 ( 2196 PWs) bands (ev): -3.5015 -3.5015 -3.3112 -3.3112 3.0674 3.0674 3.1310 3.1310 4.0069 4.0069 4.7959 4.7959 6.3740 6.3740 6.4061 6.4061 6.5006 6.5006 7.1200 7.1200 7.3642 7.3642 7.7985 7.7985 8.1538 8.1538 8.1999 8.1999 10.2810 10.2810 10.5389 10.5389 10.9480 10.9480 11.5465 11.5465 14.6299 14.6299 15.9971 15.9971 k = 0.5000 0.5000 0.0219 ( 2200 PWs) bands (ev): -3.5010 -3.5010 -3.3117 -3.3117 3.0715 3.0715 3.1351 3.1351 4.0090 4.0090 4.7932 4.7932 6.2983 6.2983 6.3700 6.3700 6.5485 6.5485 7.1453 7.1453 7.3913 7.3913 7.8075 7.8075 8.1593 8.1593 8.1948 8.1948 10.2786 10.2786 10.5377 10.5377 10.9523 10.9523 11.5606 11.5606 14.5966 14.5966 15.9821 15.9821 k = 0.5000 0.5000 0.0328 ( 2200 PWs) bands (ev): -3.5002 -3.5002 -3.3127 -3.3127 3.0784 3.0784 3.1420 3.1420 4.0125 4.0125 4.7888 4.7888 6.2160 6.2160 6.3149 6.3149 6.5874 6.5874 7.1843 7.1843 7.4301 7.4301 7.8235 7.8235 8.1687 8.1687 8.1867 8.1867 10.2747 10.2747 10.5358 10.5358 10.9596 10.9596 11.5839 11.5839 14.5434 14.5434 15.9566 15.9566 k = 0.5000 0.5000 0.0438 ( 2200 PWs) bands (ev): -3.4991 -3.4991 -3.3140 -3.3140 3.0879 3.0879 3.1515 3.1515 4.0174 4.0174 4.7825 4.7825 6.1288 6.1288 6.2458 6.2458 6.6190 6.6190 7.2332 7.2332 7.4734 7.4734 7.8478 7.8478 8.1765 8.1765 8.1823 8.1823 10.2694 10.2694 10.5331 10.5331 10.9700 10.9700 11.6159 11.6159 14.4731 14.4731 15.9201 15.9201 k = 0.5000 0.5000 0.0547 ( 2200 PWs) bands (ev): -3.4976 -3.4976 -3.3156 -3.3156 3.1002 3.1002 3.1637 3.1637 4.0236 4.0236 4.7745 4.7745 6.0382 6.0382 6.1669 6.1669 6.6455 6.6455 7.2878 7.2878 7.5150 7.5150 7.8808 7.8808 8.1659 8.1659 8.2005 8.2005 10.2629 10.2629 10.5296 10.5296 10.9837 10.9837 11.6561 11.6561 14.3889 14.3889 15.8726 15.8726 k = 0.5000 0.5000 0.0656 ( 2204 PWs) bands (ev): -3.4959 -3.4959 -3.3177 -3.3177 3.1152 3.1152 3.1786 3.1786 4.0312 4.0312 4.7647 4.7647 5.9454 5.9454 6.0817 6.0817 6.6687 6.6687 7.3447 7.3447 7.5505 7.5505 7.9198 7.9198 8.1588 8.1588 8.2239 8.2239 10.2553 10.2553 10.5253 10.5253 11.0007 11.0007 11.7040 11.7040 14.2935 14.2935 15.8140 15.8140 k = 0.5000 0.5000 0.0766 ( 2188 PWs) bands (ev): -3.4938 -3.4938 -3.3200 -3.3200 3.1328 3.1328 3.1962 3.1962 4.0401 4.0401 4.7532 4.7532 5.8511 5.8511 5.9922 5.9922 6.6901 6.6901 7.4009 7.4009 7.5785 7.5785 7.9558 7.9558 8.1636 8.1636 8.2529 8.2529 10.2467 10.2467 10.5200 10.5200 11.0213 11.0213 11.7591 11.7591 14.1898 14.1898 15.7452 15.7452 k = 0.5000 0.5000 0.0875 ( 2192 PWs) bands (ev): -3.4915 -3.4915 -3.3227 -3.3227 3.1530 3.1530 3.2163 3.2163 4.0502 4.0502 4.7400 4.7400 5.7563 5.7563 5.9003 5.9003 6.7108 6.7108 7.4541 7.4541 7.5995 7.5995 7.9745 7.9745 8.1924 8.1924 8.2878 8.2878 10.2374 10.2374 10.5137 10.5137 11.0455 11.0455 11.8207 11.8207 14.0798 14.0798 15.6670 15.6670 k = 0.5000 0.5000 0.0985 ( 2192 PWs) bands (ev): -3.4888 -3.4888 -3.3257 -3.3257 3.1759 3.1759 3.2390 3.2390 4.0616 4.0616 4.7252 4.7252 5.6614 5.6614 5.8072 5.8072 6.7314 6.7314 7.5027 7.5027 7.6150 7.6150 7.9708 7.9708 8.2477 8.2477 8.3289 8.3289 10.2276 10.2276 10.5064 10.5064 11.0733 11.0733 11.8884 11.8884 13.9654 13.9654 15.5805 15.5805 k = 0.5000 0.5000 0.1094 ( 2192 PWs) bands (ev): -3.4859 -3.4859 -3.3291 -3.3291 3.2012 3.2012 3.2642 3.2642 4.0740 4.0740 4.7087 4.7087 5.5670 5.5670 5.7138 5.7138 6.7525 6.7525 7.5460 7.5460 7.6263 7.6263 7.9524 7.9524 8.3199 8.3199 8.3758 8.3758 10.2172 10.2172 10.4980 10.4980 11.1048 11.1048 11.9616 11.9616 13.8481 13.8481 15.4868 15.4868 k = 0.5000 0.5000 0.1203 ( 2192 PWs) bands (ev): -3.4827 -3.4827 -3.3327 -3.3327 3.2291 3.2291 3.2918 3.2918 4.0876 4.0876 4.6905 4.6905 5.4735 5.4735 5.6208 5.6208 6.7745 6.7745 7.5835 7.5835 7.6342 7.6342 7.9262 7.9262 8.4004 8.4004 8.4281 8.4281 10.2065 10.2065 10.4884 10.4884 11.1400 11.1400 12.0399 12.0399 13.7291 13.7291 15.3871 15.3871 k = 0.5000 0.5000 0.1313 ( 2192 PWs) bands (ev): -3.4792 -3.4792 -3.3366 -3.3366 3.2593 3.2593 3.3217 3.3217 4.1021 4.1021 4.6707 4.6707 5.3813 5.3813 5.5288 5.5288 6.7974 6.7974 7.6153 7.6153 7.6391 7.6391 7.8962 7.8962 8.4844 8.4844 8.4849 8.4849 10.1957 10.1957 10.4775 10.4775 11.1790 11.1790 12.1230 12.1230 13.6092 13.6092 15.2822 15.2822 k = 0.5000 0.5000 0.1422 ( 2192 PWs) bands (ev): -3.4755 -3.4755 -3.3408 -3.3408 3.2918 3.2918 3.3538 3.3538 4.1175 4.1175 4.6493 4.6493 5.2908 5.2908 5.4385 5.4385 6.8215 6.8215 7.6409 7.6409 7.6420 7.6420 7.8648 7.8648 8.5452 8.5452 8.5692 8.5692 10.1849 10.1849 10.4653 10.4653 11.2216 11.2216 12.2103 12.2103 13.4893 13.4893 15.1731 15.1731 k = 0.5000 0.5000 0.1532 ( 2192 PWs) bands (ev): -3.4715 -3.4715 -3.3452 -3.3452 3.3265 3.3265 3.3879 3.3879 4.1337 4.1337 4.6263 4.6263 5.2026 5.2026 5.3502 5.3502 6.8469 6.8469 7.6389 7.6389 7.6640 7.6640 7.8340 7.8340 8.6078 8.6078 8.6529 8.6529 10.1743 10.1743 10.4517 10.4517 11.2679 11.2679 12.3016 12.3016 13.3699 13.3699 15.0605 15.0605 k = 0.5000 0.5000 0.1641 ( 2184 PWs) bands (ev): -3.4673 -3.4673 -3.3498 -3.3498 3.3632 3.3632 3.4239 3.4239 4.1504 4.1504 4.6015 4.6015 5.1169 5.1169 5.2644 5.2644 6.8736 6.8736 7.6316 7.6316 7.6821 7.6821 7.8060 7.8060 8.6715 8.6715 8.7342 8.7342 10.1642 10.1642 10.4366 10.4366 11.3180 11.3180 12.3965 12.3965 13.2516 13.2516 14.9450 14.9450 k = 0.5000 0.5000 0.1750 ( 2192 PWs) bands (ev): -3.4629 -3.4629 -3.3547 -3.3547 3.4017 3.4017 3.4614 3.4614 4.1675 4.1675 4.5751 4.5751 5.0345 5.0345 5.1818 5.1818 6.9016 6.9016 7.6175 7.6175 7.6968 7.6968 7.7831 7.7831 8.7353 8.7353 8.8120 8.8120 10.1548 10.1548 10.4199 10.4199 11.3716 11.3716 12.4949 12.4949 13.1347 13.1347 14.8273 14.8273 k = 0.5000 0.5000 0.1860 ( 2196 PWs) bands (ev): -3.4582 -3.4582 -3.3597 -3.3597 3.4418 3.4418 3.5003 3.5003 4.1846 4.1846 4.5470 4.5470 4.9559 4.9559 5.1027 5.1027 6.9310 6.9310 7.5955 7.5955 7.7087 7.7087 7.7666 7.7666 8.7982 8.7982 8.8850 8.8850 10.1464 10.1464 10.4017 10.4017 11.4288 11.4288 12.5963 12.5963 13.0197 13.0197 14.7079 14.7079 k = 0.5000 0.5000 0.1969 ( 2196 PWs) bands (ev): -3.4534 -3.4534 -3.3649 -3.3649 3.4831 3.4831 3.5400 3.5400 4.2013 4.2013 4.5171 4.5171 4.8820 4.8820 5.0277 5.0277 6.9618 6.9618 7.5665 7.5665 7.7183 7.7183 7.7562 7.7562 8.8591 8.8591 8.9524 8.9524 10.1397 10.1397 10.3820 10.3820 11.4896 11.4896 12.7005 12.7005 12.9067 12.9067 14.5871 14.5871 k = 0.5000 0.5000 0.2078 ( 2212 PWs) bands (ev): -3.4484 -3.4484 -3.3703 -3.3703 3.5253 3.5253 3.5799 3.5799 4.2172 4.2172 4.4856 4.4856 4.8140 4.8140 4.9573 4.9573 6.9938 6.9938 7.5323 7.5323 7.7259 7.7259 7.7503 7.7503 8.9173 8.9173 9.0130 9.0130 10.1350 10.1350 10.3608 10.3608 11.5538 11.5538 12.7959 12.7959 12.8073 12.8073 14.4653 14.4653 k = 0.5000 0.5000 0.2188 ( 2212 PWs) bands (ev): -3.4433 -3.4433 -3.3758 -3.3758 3.5676 3.5676 3.6194 3.6194 4.2314 4.2314 4.4527 4.4527 4.7534 4.7534 4.8923 4.8923 7.0272 7.0272 7.4947 7.4947 7.7319 7.7319 7.7473 7.7473 8.9719 8.9719 9.0658 9.0658 10.1329 10.1329 10.3382 10.3382 11.6215 11.6215 12.6877 12.6877 12.9166 12.9166 14.3429 14.3429 k = 0.5000 0.5000 0.2297 ( 2220 PWs) bands (ev): -3.4380 -3.4380 -3.3813 -3.3813 3.6093 3.6093 3.6571 3.6571 4.2432 4.2432 4.4188 4.4188 4.7022 4.7022 4.8329 4.8329 7.0618 7.0618 7.4551 7.4551 7.7365 7.7365 7.7460 7.7460 9.0221 9.0221 9.1099 9.1099 10.1340 10.1340 10.3146 10.3146 11.6926 11.6926 12.5822 12.5822 13.0280 13.0280 14.2203 14.2203 k = 0.5000 0.5000 0.2407 ( 2232 PWs) bands (ev): -3.4325 -3.4325 -3.3870 -3.3870 3.6493 3.6493 3.6916 3.6916 4.2520 4.2520 4.3848 4.3848 4.6623 4.6623 4.7798 4.7798 7.0975 7.0975 7.4145 7.4145 7.7400 7.7400 7.7456 7.7456 9.0672 9.0672 9.1443 9.1443 10.1387 10.1387 10.2902 10.2902 11.7671 11.7671 12.4794 12.4794 13.1414 13.1414 14.0976 14.0976 k = 0.5000 0.5000 0.2516 ( 2240 PWs) bands (ev): -3.4270 -3.4270 -3.3927 -3.3927 3.6859 3.6859 3.7209 3.7209 4.2577 4.2577 4.3520 4.3520 4.6359 4.6359 4.7333 4.7333 7.1344 7.1344 7.3734 7.3734 7.7426 7.7426 7.7457 7.7457 9.1063 9.1063 9.1686 9.1686 10.1473 10.1473 10.2655 10.2655 11.8449 11.8449 12.3795 12.3795 13.2566 13.2566 13.9751 13.9751 k = 0.5000 0.5000 0.2625 ( 2240 PWs) bands (ev): -3.4214 -3.4214 -3.3985 -3.3985 3.7170 3.7170 3.7425 3.7425 4.2621 4.2621 4.3223 4.3223 4.6237 4.6237 4.6937 4.6937 7.1724 7.1724 7.3322 7.3322 7.7443 7.7443 7.7459 7.7459 9.1386 9.1386 9.1824 9.1824 10.1599 10.1599 10.2410 10.2410 11.9261 11.9261 12.2826 12.2826 13.3734 13.3734 13.8530 13.8530 k = 0.5000 0.5000 0.2735 ( 2240 PWs) bands (ev): -3.4157 -3.4157 -3.4042 -3.4042 3.7402 3.7402 3.7537 3.7537 4.2683 4.2683 4.2975 4.2975 4.6252 4.6252 4.6618 4.6618 7.2113 7.2113 7.2914 7.2914 7.7454 7.7454 7.7460 7.7460 9.1631 9.1631 9.1858 9.1858 10.1761 10.1761 10.2174 10.2174 12.0104 12.0104 12.1888 12.1888 13.4917 13.4917 13.7317 13.7317 k = 0.5000 0.5000 0.2844 ( 2232 PWs) bands (ev): -3.4100 -3.4100 -3.4100 -3.4100 3.7530 3.7530 3.7530 3.7530 4.2795 4.2795 4.2795 4.2795 4.6385 4.6385 4.6385 4.6385 7.2510 7.2510 7.2510 7.2510 7.7459 7.7459 7.7459 7.7459 9.1791 9.1791 9.1791 9.1791 10.1956 10.1956 10.1956 10.1956 12.0980 12.0980 12.0980 12.0980 13.6111 13.6111 13.6111 13.6111 Writing output data file PtS.save init_run : 0.22s CPU 0.41s WALL ( 1 calls) electrons : 119.83s CPU 122.05s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 119.82s CPU 122.04s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.06s CPU 0.10s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 401 calls) cegterg : 109.70s CPU 111.52s WALL ( 609 calls) Called by sum_band: Called by *egterg: h_psi : 56.99s CPU 58.65s WALL ( 9702 calls) s_psi : 5.05s CPU 5.01s WALL ( 9702 calls) g_psi : 0.18s CPU 0.15s WALL ( 8692 calls) cdiaghg : 44.08s CPU 43.99s WALL ( 9093 calls) cegterg:over : 3.67s CPU 3.81s WALL ( 8692 calls) cegterg:upda : 2.26s CPU 2.54s WALL ( 8692 calls) cegterg:last : 1.66s CPU 1.71s WALL ( 1812 calls) cdiaghg:chol : 2.14s CPU 2.34s WALL ( 9093 calls) cdiaghg:inve : 1.21s CPU 1.26s WALL ( 9093 calls) cdiaghg:para : 2.52s CPU 2.51s WALL ( 18186 calls) Called by h_psi: h_psi:vloc : 46.63s CPU 48.13s WALL ( 9702 calls) h_psi:vnl : 10.20s CPU 10.39s WALL ( 9702 calls) add_vuspsi : 5.52s CPU 5.71s WALL ( 9702 calls) General routines calbec : 4.62s CPU 4.65s WALL ( 9702 calls) fft : 0.02s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 42.82s CPU 44.16s WALL ( 906276 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.13s CPU 0.13s WALL ( 802 calls) Parallel routines fft_scatter : 19.41s CPU 19.97s WALL ( 906299 calls) PWSCF : 2m11.67s CPU 2m26.70s WALL This run was terminated on: 21:10:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=