Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:24:29 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: ./FeS.save/ file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 25 19 6 786 531 90 Max 27 20 7 791 546 93 Sum 917 697 221 28403 19297 3267 bravais-lattice index = 14 lattice parameter (alat) = 6.9419 a.u. unit-cell volume = 458.3173 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.941908 celldm(2)= 1.000000 celldm(3)= 1.370029 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 1.370029 ) 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 0.729912 ) 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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) Fe 8.00 55.84500 Fe( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 399 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063 k( 2) = ( 0.0000000 0.0116279 -0.0000000), wk = 0.0025063 k( 3) = ( 0.0000000 0.0232558 -0.0000000), wk = 0.0025063 k( 4) = ( 0.0000000 0.0348837 -0.0000000), wk = 0.0025063 k( 5) = ( 0.0000000 0.0465116 -0.0000000), wk = 0.0025063 k( 6) = ( 0.0000000 0.0581395 -0.0000000), wk = 0.0025063 k( 7) = ( 0.0000000 0.0697674 -0.0000000), wk = 0.0025063 k( 8) = ( 0.0000000 0.0813954 -0.0000000), wk = 0.0025063 k( 9) = ( 0.0000000 0.0930233 -0.0000000), wk = 0.0025063 k( 10) = ( 0.0000000 0.1046512 -0.0000000), wk = 0.0025063 k( 11) = ( 0.0000000 0.1162791 -0.0000000), wk = 0.0025063 k( 12) = ( 0.0000000 0.1279070 -0.0000000), wk = 0.0025063 k( 13) = ( 0.0000000 0.1395349 -0.0000000), wk = 0.0025063 k( 14) = ( 0.0000000 0.1511628 -0.0000000), wk = 0.0025063 k( 15) = ( 0.0000000 0.1627907 -0.0000000), wk = 0.0025063 k( 16) = ( 0.0000000 0.1744186 -0.0000000), wk = 0.0025063 k( 17) = ( 0.0000000 0.1860465 -0.0000000), wk = 0.0025063 k( 18) = ( 0.0000000 0.1976744 -0.0000000), wk = 0.0025063 k( 19) = ( 0.0000000 0.2093023 -0.0000000), wk = 0.0025063 k( 20) = ( 0.0000000 0.2209302 -0.0000000), wk = 0.0025063 k( 21) = ( 0.0000000 0.2325581 -0.0000000), wk = 0.0025063 k( 22) = ( 0.0000000 0.2441860 -0.0000000), wk = 0.0025063 k( 23) = ( 0.0000000 0.2558140 -0.0000000), wk = 0.0025063 k( 24) = ( 0.0000000 0.2674419 -0.0000000), wk = 0.0025063 k( 25) = ( 0.0000000 0.2790698 -0.0000000), wk = 0.0025063 k( 26) = ( 0.0000000 0.2906977 -0.0000000), wk = 0.0025063 k( 27) = ( 0.0000000 0.3023256 -0.0000000), wk = 0.0025063 k( 28) = ( 0.0000000 0.3139535 -0.0000000), wk = 0.0025063 k( 29) = ( 0.0000000 0.3255814 -0.0000000), wk = 0.0025063 k( 30) = ( 0.0000000 0.3372093 -0.0000000), wk = 0.0025063 k( 31) = ( 0.0000000 0.3488372 -0.0000000), wk = 0.0025063 k( 32) = ( 0.0000000 0.3604651 -0.0000000), wk = 0.0025063 k( 33) = ( 0.0000000 0.3720930 -0.0000000), wk = 0.0025063 k( 34) = ( 0.0000000 0.3837209 -0.0000000), wk = 0.0025063 k( 35) = ( 0.0000000 0.3953488 -0.0000000), wk = 0.0025063 k( 36) = ( 0.0000000 0.4069767 -0.0000000), wk = 0.0025063 k( 37) = ( 0.0000000 0.4186047 -0.0000000), wk = 0.0025063 k( 38) = ( 0.0000000 0.4302326 -0.0000000), wk = 0.0025063 k( 39) = ( 0.0000000 0.4418605 -0.0000000), wk = 0.0025063 k( 40) = ( 0.0000000 0.4534884 -0.0000000), wk = 0.0025063 k( 41) = ( 0.0000000 0.4651163 -0.0000000), wk = 0.0025063 k( 42) = ( 0.0000000 0.4767442 -0.0000000), wk = 0.0025063 k( 43) = ( 0.0000000 0.4883721 -0.0000000), wk = 0.0025063 k( 44) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0025063 k( 45) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0025063 k( 46) = ( 0.0116279 0.5000000 -0.0000000), wk = 0.0025063 k( 47) = ( 0.0232558 0.5000000 -0.0000000), wk = 0.0025063 k( 48) = ( 0.0348837 0.5000000 -0.0000000), wk = 0.0025063 k( 49) = ( 0.0465116 0.5000000 -0.0000000), wk = 0.0025063 k( 50) = ( 0.0581395 0.5000000 -0.0000000), wk = 0.0025063 k( 51) = ( 0.0697674 0.5000000 -0.0000000), wk = 0.0025063 k( 52) = ( 0.0813954 0.5000000 -0.0000000), wk = 0.0025063 k( 53) = ( 0.0930233 0.5000000 -0.0000000), wk = 0.0025063 k( 54) = ( 0.1046512 0.5000000 -0.0000000), wk = 0.0025063 k( 55) = ( 0.1162791 0.5000000 -0.0000000), wk = 0.0025063 k( 56) = ( 0.1279070 0.5000000 -0.0000000), wk = 0.0025063 k( 57) = ( 0.1395349 0.5000000 -0.0000000), wk = 0.0025063 k( 58) = ( 0.1511628 0.5000000 -0.0000000), wk = 0.0025063 k( 59) = ( 0.1627907 0.5000000 -0.0000000), wk = 0.0025063 k( 60) = ( 0.1744186 0.5000000 -0.0000000), wk = 0.0025063 k( 61) = ( 0.1860465 0.5000000 -0.0000000), wk = 0.0025063 k( 62) = ( 0.1976744 0.5000000 -0.0000000), wk = 0.0025063 k( 63) = ( 0.2093023 0.5000000 -0.0000000), wk = 0.0025063 k( 64) = ( 0.2209302 0.5000000 -0.0000000), wk = 0.0025063 k( 65) = ( 0.2325581 0.5000000 -0.0000000), wk = 0.0025063 k( 66) = ( 0.2441860 0.5000000 -0.0000000), wk = 0.0025063 k( 67) = ( 0.2558140 0.5000000 -0.0000000), wk = 0.0025063 k( 68) = ( 0.2674419 0.5000000 -0.0000000), wk = 0.0025063 k( 69) = ( 0.2790698 0.5000000 -0.0000000), wk = 0.0025063 k( 70) = ( 0.2906977 0.5000000 -0.0000000), wk = 0.0025063 k( 71) = ( 0.3023256 0.5000000 -0.0000000), wk = 0.0025063 k( 72) = ( 0.3139535 0.5000000 -0.0000000), wk = 0.0025063 k( 73) = ( 0.3255814 0.5000000 -0.0000000), wk = 0.0025063 k( 74) = ( 0.3372093 0.5000000 -0.0000000), wk = 0.0025063 k( 75) = ( 0.3488372 0.5000000 -0.0000000), wk = 0.0025063 k( 76) = ( 0.3604651 0.5000000 -0.0000000), wk = 0.0025063 k( 77) = ( 0.3720930 0.5000000 -0.0000000), wk = 0.0025063 k( 78) = ( 0.3837209 0.5000000 -0.0000000), wk = 0.0025063 k( 79) = ( 0.3953488 0.5000000 -0.0000000), wk = 0.0025063 k( 80) = ( 0.4069767 0.5000000 -0.0000000), wk = 0.0025063 k( 81) = ( 0.4186047 0.5000000 -0.0000000), wk = 0.0025063 k( 82) = ( 0.4302326 0.5000000 -0.0000000), wk = 0.0025063 k( 83) = ( 0.4418605 0.5000000 -0.0000000), wk = 0.0025063 k( 84) = ( 0.4534884 0.5000000 -0.0000000), wk = 0.0025063 k( 85) = ( 0.4651163 0.5000000 -0.0000000), wk = 0.0025063 k( 86) = ( 0.4767442 0.5000000 -0.0000000), wk = 0.0025063 k( 87) = ( 0.4883721 0.5000000 -0.0000000), wk = 0.0025063 k( 88) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0025063 k( 89) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0025063 k( 90) = ( 0.4918033 0.4918033 -0.0000000), wk = 0.0025063 k( 91) = ( 0.4836066 0.4836066 -0.0000000), wk = 0.0025063 k( 92) = ( 0.4754098 0.4754098 -0.0000000), wk = 0.0025063 k( 93) = ( 0.4672131 0.4672131 -0.0000000), wk = 0.0025063 k( 94) = ( 0.4590164 0.4590164 -0.0000000), wk = 0.0025063 k( 95) = ( 0.4508197 0.4508197 -0.0000000), wk = 0.0025063 k( 96) = ( 0.4426230 0.4426229 -0.0000000), wk = 0.0025063 k( 97) = ( 0.4344262 0.4344262 -0.0000000), wk = 0.0025063 k( 98) = ( 0.4262295 0.4262295 -0.0000000), wk = 0.0025063 k( 99) = ( 0.4180328 0.4180328 -0.0000000), wk = 0.0025063 k( 100) = ( 0.4098361 0.4098361 -0.0000000), wk = 0.0025063 k( 101) = ( 0.4016393 0.4016393 -0.0000000), wk = 0.0025063 k( 102) = ( 0.3934426 0.3934426 -0.0000000), wk = 0.0025063 k( 103) = ( 0.3852459 0.3852459 -0.0000000), wk = 0.0025063 k( 104) = ( 0.3770492 0.3770492 -0.0000000), wk = 0.0025063 k( 105) = ( 0.3688525 0.3688525 -0.0000000), wk = 0.0025063 k( 106) = ( 0.3606557 0.3606557 -0.0000000), wk = 0.0025063 k( 107) = ( 0.3524590 0.3524590 -0.0000000), wk = 0.0025063 k( 108) = ( 0.3442623 0.3442623 -0.0000000), wk = 0.0025063 k( 109) = ( 0.3360656 0.3360656 -0.0000000), wk = 0.0025063 k( 110) = ( 0.3278688 0.3278688 -0.0000000), wk = 0.0025063 k( 111) = ( 0.3196721 0.3196721 -0.0000000), wk = 0.0025063 k( 112) = ( 0.3114754 0.3114754 -0.0000000), wk = 0.0025063 k( 113) = ( 0.3032787 0.3032787 -0.0000000), wk = 0.0025063 k( 114) = ( 0.2950820 0.2950820 -0.0000000), wk = 0.0025063 k( 115) = ( 0.2868852 0.2868852 -0.0000000), wk = 0.0025063 k( 116) = ( 0.2786885 0.2786885 -0.0000000), wk = 0.0025063 k( 117) = ( 0.2704918 0.2704918 -0.0000000), wk = 0.0025063 k( 118) = ( 0.2622951 0.2622951 -0.0000000), wk = 0.0025063 k( 119) = ( 0.2540984 0.2540984 -0.0000000), wk = 0.0025063 k( 120) = ( 0.2459016 0.2459016 -0.0000000), wk = 0.0025063 k( 121) = ( 0.2377049 0.2377049 -0.0000000), wk = 0.0025063 k( 122) = ( 0.2295082 0.2295082 -0.0000000), wk = 0.0025063 k( 123) = ( 0.2213115 0.2213115 -0.0000000), wk = 0.0025063 k( 124) = ( 0.2131147 0.2131147 -0.0000000), wk = 0.0025063 k( 125) = ( 0.2049180 0.2049180 -0.0000000), wk = 0.0025063 k( 126) = ( 0.1967213 0.1967213 -0.0000000), wk = 0.0025063 k( 127) = ( 0.1885246 0.1885246 -0.0000000), wk = 0.0025063 k( 128) = ( 0.1803279 0.1803279 -0.0000000), wk = 0.0025063 k( 129) = ( 0.1721312 0.1721311 -0.0000000), wk = 0.0025063 k( 130) = ( 0.1639344 0.1639344 -0.0000000), wk = 0.0025063 k( 131) = ( 0.1557377 0.1557377 -0.0000000), wk = 0.0025063 k( 132) = ( 0.1475410 0.1475410 -0.0000000), wk = 0.0025063 k( 133) = ( 0.1393443 0.1393443 -0.0000000), wk = 0.0025063 k( 134) = ( 0.1311475 0.1311475 -0.0000000), wk = 0.0025063 k( 135) = ( 0.1229508 0.1229508 -0.0000000), wk = 0.0025063 k( 136) = ( 0.1147541 0.1147541 -0.0000000), wk = 0.0025063 k( 137) = ( 0.1065574 0.1065574 -0.0000000), wk = 0.0025063 k( 138) = ( 0.0983607 0.0983607 -0.0000000), wk = 0.0025063 k( 139) = ( 0.0901639 0.0901639 -0.0000000), wk = 0.0025063 k( 140) = ( 0.0819672 0.0819672 -0.0000000), wk = 0.0025063 k( 141) = ( 0.0737705 0.0737705 -0.0000000), wk = 0.0025063 k( 142) = ( 0.0655738 0.0655738 -0.0000000), wk = 0.0025063 k( 143) = ( 0.0573770 0.0573770 -0.0000000), wk = 0.0025063 k( 144) = ( 0.0491803 0.0491803 -0.0000000), wk = 0.0025063 k( 145) = ( 0.0409836 0.0409836 -0.0000000), wk = 0.0025063 k( 146) = ( 0.0327869 0.0327869 -0.0000000), wk = 0.0025063 k( 147) = ( 0.0245902 0.0245902 -0.0000000), wk = 0.0025063 k( 148) = ( 0.0163934 0.0163934 -0.0000000), wk = 0.0025063 k( 149) = ( 0.0081967 0.0081967 -0.0000000), wk = 0.0025063 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063 k( 152) = ( 0.0000000 0.0000000 0.0114049), wk = 0.0025063 k( 153) = ( 0.0000000 0.0000000 0.0228097), wk = 0.0025063 k( 154) = ( 0.0000000 0.0000000 0.0342146), wk = 0.0025063 k( 155) = ( 0.0000000 0.0000000 0.0456195), wk = 0.0025063 k( 156) = ( 0.0000000 0.0000000 0.0570244), wk = 0.0025063 k( 157) = ( 0.0000000 0.0000000 0.0684292), wk = 0.0025063 k( 158) = ( 0.0000000 0.0000000 0.0798341), wk = 0.0025063 k( 159) = ( 0.0000000 0.0000000 0.0912390), wk = 0.0025063 k( 160) = ( 0.0000000 0.0000000 0.1026438), wk = 0.0025063 k( 161) = ( 0.0000000 0.0000000 0.1140487), wk = 0.0025063 k( 162) = ( 0.0000000 0.0000000 0.1254536), wk = 0.0025063 k( 163) = ( 0.0000000 0.0000000 0.1368585), wk = 0.0025063 k( 164) = ( 0.0000000 0.0000000 0.1482633), wk = 0.0025063 k( 165) = ( 0.0000000 0.0000000 0.1596682), wk = 0.0025063 k( 166) = ( 0.0000000 0.0000000 0.1710731), wk = 0.0025063 k( 167) = ( 0.0000000 0.0000000 0.1824779), wk = 0.0025063 k( 168) = ( 0.0000000 0.0000000 0.1938828), wk = 0.0025063 k( 169) = ( 0.0000000 0.0000000 0.2052877), wk = 0.0025063 k( 170) = ( 0.0000000 0.0000000 0.2166926), wk = 0.0025063 k( 171) = ( 0.0000000 0.0000000 0.2280974), wk = 0.0025063 k( 172) = ( 0.0000000 0.0000000 0.2395023), wk = 0.0025063 k( 173) = ( 0.0000000 0.0000000 0.2509072), wk = 0.0025063 k( 174) = ( 0.0000000 0.0000000 0.2623120), wk = 0.0025063 k( 175) = ( 0.0000000 0.0000000 0.2737169), wk = 0.0025063 k( 176) = ( 0.0000000 0.0000000 0.2851218), wk = 0.0025063 k( 177) = ( 0.0000000 0.0000000 0.2965267), wk = 0.0025063 k( 178) = ( 0.0000000 0.0000000 0.3079315), wk = 0.0025063 k( 179) = ( 0.0000000 0.0000000 0.3193364), wk = 0.0025063 k( 180) = ( 0.0000000 0.0000000 0.3307413), wk = 0.0025063 k( 181) = ( 0.0000000 0.0000000 0.3421461), wk = 0.0025063 k( 182) = ( 0.0000000 0.0000000 0.3535510), wk = 0.0025063 k( 183) = ( 0.0000000 0.0000000 0.3649559), wk = 0.0025063 k( 184) = ( 0.0000000 0.0000000 0.3649559), wk = 0.0025063 k( 185) = ( 0.0000000 0.0116279 0.3649559), wk = 0.0025063 k( 186) = ( 0.0000000 0.0232558 0.3649559), wk = 0.0025063 k( 187) = ( 0.0000000 0.0348837 0.3649559), wk = 0.0025063 k( 188) = ( 0.0000000 0.0465116 0.3649559), wk = 0.0025063 k( 189) = ( 0.0000000 0.0581395 0.3649559), wk = 0.0025063 k( 190) = ( 0.0000000 0.0697674 0.3649559), wk = 0.0025063 k( 191) = ( 0.0000000 0.0813954 0.3649559), wk = 0.0025063 k( 192) = ( 0.0000000 0.0930233 0.3649559), wk = 0.0025063 k( 193) = ( 0.0000000 0.1046512 0.3649559), wk = 0.0025063 k( 194) = ( 0.0000000 0.1162791 0.3649559), wk = 0.0025063 k( 195) = ( 0.0000000 0.1279070 0.3649559), wk = 0.0025063 k( 196) = ( 0.0000000 0.1395349 0.3649559), wk = 0.0025063 k( 197) = ( 0.0000000 0.1511628 0.3649559), wk = 0.0025063 k( 198) = ( 0.0000000 0.1627907 0.3649559), wk = 0.0025063 k( 199) = ( 0.0000000 0.1744186 0.3649559), wk = 0.0025063 k( 200) = ( 0.0000000 0.1860465 0.3649559), wk = 0.0025063 k( 201) = ( 0.0000000 0.1976744 0.3649559), wk = 0.0025063 k( 202) = ( 0.0000000 0.2093023 0.3649559), wk = 0.0025063 k( 203) = ( 0.0000000 0.2209302 0.3649559), wk = 0.0025063 k( 204) = ( 0.0000000 0.2325581 0.3649559), wk = 0.0025063 k( 205) = ( 0.0000000 0.2441860 0.3649559), wk = 0.0025063 k( 206) = ( 0.0000000 0.2558140 0.3649559), wk = 0.0025063 k( 207) = ( 0.0000000 0.2674419 0.3649559), wk = 0.0025063 k( 208) = ( 0.0000000 0.2790698 0.3649559), wk = 0.0025063 k( 209) = ( 0.0000000 0.2906977 0.3649559), wk = 0.0025063 k( 210) = ( 0.0000000 0.3023256 0.3649559), wk = 0.0025063 k( 211) = ( 0.0000000 0.3139535 0.3649559), wk = 0.0025063 k( 212) = ( 0.0000000 0.3255814 0.3649559), wk = 0.0025063 k( 213) = ( 0.0000000 0.3372093 0.3649559), wk = 0.0025063 k( 214) = ( 0.0000000 0.3488372 0.3649559), wk = 0.0025063 k( 215) = ( 0.0000000 0.3604651 0.3649559), wk = 0.0025063 k( 216) = ( 0.0000000 0.3720930 0.3649559), wk = 0.0025063 k( 217) = ( 0.0000000 0.3837209 0.3649559), wk = 0.0025063 k( 218) = ( 0.0000000 0.3953488 0.3649559), wk = 0.0025063 k( 219) = ( 0.0000000 0.4069767 0.3649559), wk = 0.0025063 k( 220) = ( 0.0000000 0.4186047 0.3649559), wk = 0.0025063 k( 221) = ( 0.0000000 0.4302326 0.3649559), wk = 0.0025063 k( 222) = ( 0.0000000 0.4418605 0.3649559), wk = 0.0025063 k( 223) = ( 0.0000000 0.4534884 0.3649559), wk = 0.0025063 k( 224) = ( 0.0000000 0.4651163 0.3649559), wk = 0.0025063 k( 225) = ( 0.0000000 0.4767442 0.3649559), wk = 0.0025063 k( 226) = ( 0.0000000 0.4883721 0.3649559), wk = 0.0025063 k( 227) = ( 0.0000000 0.5000000 0.3649559), wk = 0.0025063 k( 228) = ( 0.0000000 0.5000000 0.3649559), wk = 0.0025063 k( 229) = ( 0.0116279 0.5000000 0.3649559), wk = 0.0025063 k( 230) = ( 0.0232558 0.5000000 0.3649559), wk = 0.0025063 k( 231) = ( 0.0348837 0.5000000 0.3649559), wk = 0.0025063 k( 232) = ( 0.0465116 0.5000000 0.3649559), wk = 0.0025063 k( 233) = ( 0.0581395 0.5000000 0.3649559), wk = 0.0025063 k( 234) = ( 0.0697674 0.5000000 0.3649559), wk = 0.0025063 k( 235) = ( 0.0813954 0.5000000 0.3649559), wk = 0.0025063 k( 236) = ( 0.0930233 0.5000000 0.3649559), wk = 0.0025063 k( 237) = ( 0.1046512 0.5000000 0.3649559), wk = 0.0025063 k( 238) = ( 0.1162791 0.5000000 0.3649559), wk = 0.0025063 k( 239) = ( 0.1279070 0.5000000 0.3649559), wk = 0.0025063 k( 240) = ( 0.1395349 0.5000000 0.3649559), wk = 0.0025063 k( 241) = ( 0.1511628 0.5000000 0.3649559), wk = 0.0025063 k( 242) = ( 0.1627907 0.5000000 0.3649559), wk = 0.0025063 k( 243) = ( 0.1744186 0.5000000 0.3649559), wk = 0.0025063 k( 244) = ( 0.1860465 0.5000000 0.3649559), wk = 0.0025063 k( 245) = ( 0.1976744 0.5000000 0.3649559), wk = 0.0025063 k( 246) = ( 0.2093023 0.5000000 0.3649559), wk = 0.0025063 k( 247) = ( 0.2209302 0.5000000 0.3649559), wk = 0.0025063 k( 248) = ( 0.2325581 0.5000000 0.3649559), wk = 0.0025063 k( 249) = ( 0.2441860 0.5000000 0.3649559), wk = 0.0025063 k( 250) = ( 0.2558140 0.5000000 0.3649559), wk = 0.0025063 k( 251) = ( 0.2674419 0.5000000 0.3649559), wk = 0.0025063 k( 252) = ( 0.2790698 0.5000000 0.3649559), wk = 0.0025063 k( 253) = ( 0.2906977 0.5000000 0.3649559), wk = 0.0025063 k( 254) = ( 0.3023256 0.5000000 0.3649559), wk = 0.0025063 k( 255) = ( 0.3139535 0.5000000 0.3649559), wk = 0.0025063 k( 256) = ( 0.3255814 0.5000000 0.3649559), wk = 0.0025063 k( 257) = ( 0.3372093 0.5000000 0.3649559), wk = 0.0025063 k( 258) = ( 0.3488372 0.5000000 0.3649559), wk = 0.0025063 k( 259) = ( 0.3604651 0.5000000 0.3649559), wk = 0.0025063 k( 260) = ( 0.3720930 0.5000000 0.3649559), wk = 0.0025063 k( 261) = ( 0.3837209 0.5000000 0.3649559), wk = 0.0025063 k( 262) = ( 0.3953488 0.5000000 0.3649559), wk = 0.0025063 k( 263) = ( 0.4069767 0.5000000 0.3649559), wk = 0.0025063 k( 264) = ( 0.4186047 0.5000000 0.3649559), wk = 0.0025063 k( 265) = ( 0.4302326 0.5000000 0.3649559), wk = 0.0025063 k( 266) = ( 0.4418605 0.5000000 0.3649559), wk = 0.0025063 k( 267) = ( 0.4534884 0.5000000 0.3649559), wk = 0.0025063 k( 268) = ( 0.4651163 0.5000000 0.3649559), wk = 0.0025063 k( 269) = ( 0.4767442 0.5000000 0.3649559), wk = 0.0025063 k( 270) = ( 0.4883721 0.5000000 0.3649559), wk = 0.0025063 k( 271) = ( 0.5000000 0.5000000 0.3649559), wk = 0.0025063 k( 272) = ( 0.5000000 0.5000000 0.3649559), wk = 0.0025063 k( 273) = ( 0.4918033 0.4918033 0.3649559), wk = 0.0025063 k( 274) = ( 0.4836066 0.4836066 0.3649559), wk = 0.0025063 k( 275) = ( 0.4754098 0.4754098 0.3649559), wk = 0.0025063 k( 276) = ( 0.4672131 0.4672131 0.3649559), wk = 0.0025063 k( 277) = ( 0.4590164 0.4590164 0.3649559), wk = 0.0025063 k( 278) = ( 0.4508197 0.4508197 0.3649559), wk = 0.0025063 k( 279) = ( 0.4426230 0.4426229 0.3649559), wk = 0.0025063 k( 280) = ( 0.4344262 0.4344262 0.3649559), wk = 0.0025063 k( 281) = ( 0.4262295 0.4262295 0.3649559), wk = 0.0025063 k( 282) = ( 0.4180328 0.4180328 0.3649559), wk = 0.0025063 k( 283) = ( 0.4098361 0.4098361 0.3649559), wk = 0.0025063 k( 284) = ( 0.4016393 0.4016393 0.3649559), wk = 0.0025063 k( 285) = ( 0.3934426 0.3934426 0.3649559), wk = 0.0025063 k( 286) = ( 0.3852459 0.3852459 0.3649559), wk = 0.0025063 k( 287) = ( 0.3770492 0.3770492 0.3649559), wk = 0.0025063 k( 288) = ( 0.3688525 0.3688525 0.3649559), wk = 0.0025063 k( 289) = ( 0.3606557 0.3606557 0.3649559), wk = 0.0025063 k( 290) = ( 0.3524590 0.3524590 0.3649559), wk = 0.0025063 k( 291) = ( 0.3442623 0.3442623 0.3649559), wk = 0.0025063 k( 292) = ( 0.3360656 0.3360656 0.3649559), wk = 0.0025063 k( 293) = ( 0.3278688 0.3278688 0.3649559), wk = 0.0025063 k( 294) = ( 0.3196721 0.3196721 0.3649559), wk = 0.0025063 k( 295) = ( 0.3114754 0.3114754 0.3649559), wk = 0.0025063 k( 296) = ( 0.3032787 0.3032787 0.3649559), wk = 0.0025063 k( 297) = ( 0.2950820 0.2950820 0.3649559), wk = 0.0025063 k( 298) = ( 0.2868852 0.2868852 0.3649559), wk = 0.0025063 k( 299) = ( 0.2786885 0.2786885 0.3649559), wk = 0.0025063 k( 300) = ( 0.2704918 0.2704918 0.3649559), wk = 0.0025063 k( 301) = ( 0.2622951 0.2622951 0.3649559), wk = 0.0025063 k( 302) = ( 0.2540984 0.2540984 0.3649559), wk = 0.0025063 k( 303) = ( 0.2459016 0.2459016 0.3649559), wk = 0.0025063 k( 304) = ( 0.2377049 0.2377049 0.3649559), wk = 0.0025063 k( 305) = ( 0.2295082 0.2295082 0.3649559), wk = 0.0025063 k( 306) = ( 0.2213115 0.2213115 0.3649559), wk = 0.0025063 k( 307) = ( 0.2131147 0.2131147 0.3649559), wk = 0.0025063 k( 308) = ( 0.2049180 0.2049180 0.3649559), wk = 0.0025063 k( 309) = ( 0.1967213 0.1967213 0.3649559), wk = 0.0025063 k( 310) = ( 0.1885246 0.1885246 0.3649559), wk = 0.0025063 k( 311) = ( 0.1803279 0.1803279 0.3649559), wk = 0.0025063 k( 312) = ( 0.1721312 0.1721311 0.3649559), wk = 0.0025063 k( 313) = ( 0.1639344 0.1639344 0.3649559), wk = 0.0025063 k( 314) = ( 0.1557377 0.1557377 0.3649559), wk = 0.0025063 k( 315) = ( 0.1475410 0.1475410 0.3649559), wk = 0.0025063 k( 316) = ( 0.1393443 0.1393443 0.3649559), wk = 0.0025063 k( 317) = ( 0.1311475 0.1311475 0.3649559), wk = 0.0025063 k( 318) = ( 0.1229508 0.1229508 0.3649559), wk = 0.0025063 k( 319) = ( 0.1147541 0.1147541 0.3649559), wk = 0.0025063 k( 320) = ( 0.1065574 0.1065574 0.3649559), wk = 0.0025063 k( 321) = ( 0.0983607 0.0983607 0.3649559), wk = 0.0025063 k( 322) = ( 0.0901639 0.0901639 0.3649559), wk = 0.0025063 k( 323) = ( 0.0819672 0.0819672 0.3649559), wk = 0.0025063 k( 324) = ( 0.0737705 0.0737705 0.3649559), wk = 0.0025063 k( 325) = ( 0.0655738 0.0655738 0.3649559), wk = 0.0025063 k( 326) = ( 0.0573770 0.0573770 0.3649559), wk = 0.0025063 k( 327) = ( 0.0491803 0.0491803 0.3649559), wk = 0.0025063 k( 328) = ( 0.0409836 0.0409836 0.3649559), wk = 0.0025063 k( 329) = ( 0.0327869 0.0327869 0.3649559), wk = 0.0025063 k( 330) = ( 0.0245902 0.0245902 0.3649559), wk = 0.0025063 k( 331) = ( 0.0163934 0.0163934 0.3649559), wk = 0.0025063 k( 332) = ( 0.0081967 0.0081967 0.3649559), wk = 0.0025063 k( 333) = ( 0.0000000 0.0000000 0.3649559), wk = 0.0025063 k( 334) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0025063 k( 335) = ( 0.0000000 0.5000000 0.0114049), wk = 0.0025063 k( 336) = ( 0.0000000 0.5000000 0.0228097), wk = 0.0025063 k( 337) = ( 0.0000000 0.5000000 0.0342146), wk = 0.0025063 k( 338) = ( 0.0000000 0.5000000 0.0456195), wk = 0.0025063 k( 339) = ( 0.0000000 0.5000000 0.0570244), wk = 0.0025063 k( 340) = ( 0.0000000 0.5000000 0.0684292), wk = 0.0025063 k( 341) = ( 0.0000000 0.5000000 0.0798341), wk = 0.0025063 k( 342) = ( 0.0000000 0.5000000 0.0912390), wk = 0.0025063 k( 343) = ( 0.0000000 0.5000000 0.1026438), wk = 0.0025063 k( 344) = ( 0.0000000 0.5000000 0.1140487), wk = 0.0025063 k( 345) = ( 0.0000000 0.5000000 0.1254536), wk = 0.0025063 k( 346) = ( 0.0000000 0.5000000 0.1368585), wk = 0.0025063 k( 347) = ( 0.0000000 0.5000000 0.1482633), wk = 0.0025063 k( 348) = ( 0.0000000 0.5000000 0.1596682), wk = 0.0025063 k( 349) = ( 0.0000000 0.5000000 0.1710731), wk = 0.0025063 k( 350) = ( 0.0000000 0.5000000 0.1824779), wk = 0.0025063 k( 351) = ( 0.0000000 0.5000000 0.1938828), wk = 0.0025063 k( 352) = ( 0.0000000 0.5000000 0.2052877), wk = 0.0025063 k( 353) = ( 0.0000000 0.5000000 0.2166926), wk = 0.0025063 k( 354) = ( 0.0000000 0.5000000 0.2280974), wk = 0.0025063 k( 355) = ( 0.0000000 0.5000000 0.2395023), wk = 0.0025063 k( 356) = ( 0.0000000 0.5000000 0.2509072), wk = 0.0025063 k( 357) = ( 0.0000000 0.5000000 0.2623120), wk = 0.0025063 k( 358) = ( 0.0000000 0.5000000 0.2737169), wk = 0.0025063 k( 359) = ( 0.0000000 0.5000000 0.2851218), wk = 0.0025063 k( 360) = ( 0.0000000 0.5000000 0.2965267), wk = 0.0025063 k( 361) = ( 0.0000000 0.5000000 0.3079315), wk = 0.0025063 k( 362) = ( 0.0000000 0.5000000 0.3193364), wk = 0.0025063 k( 363) = ( 0.0000000 0.5000000 0.3307413), wk = 0.0025063 k( 364) = ( 0.0000000 0.5000000 0.3421461), wk = 0.0025063 k( 365) = ( 0.0000000 0.5000000 0.3535510), wk = 0.0025063 k( 366) = ( 0.0000000 0.5000000 0.3649559), wk = 0.0025063 k( 367) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0025063 k( 368) = ( 0.5000000 0.5000000 0.0114049), wk = 0.0025063 k( 369) = ( 0.5000000 0.5000000 0.0228097), wk = 0.0025063 k( 370) = ( 0.5000000 0.5000000 0.0342146), wk = 0.0025063 k( 371) = ( 0.5000000 0.5000000 0.0456195), wk = 0.0025063 k( 372) = ( 0.5000000 0.5000000 0.0570244), wk = 0.0025063 k( 373) = ( 0.5000000 0.5000000 0.0684292), wk = 0.0025063 k( 374) = ( 0.5000000 0.5000000 0.0798341), wk = 0.0025063 k( 375) = ( 0.5000000 0.5000000 0.0912390), wk = 0.0025063 k( 376) = ( 0.5000000 0.5000000 0.1026438), wk = 0.0025063 k( 377) = ( 0.5000000 0.5000000 0.1140487), wk = 0.0025063 k( 378) = ( 0.5000000 0.5000000 0.1254536), wk = 0.0025063 k( 379) = ( 0.5000000 0.5000000 0.1368585), wk = 0.0025063 k( 380) = ( 0.5000000 0.5000000 0.1482633), wk = 0.0025063 k( 381) = ( 0.5000000 0.5000000 0.1596682), wk = 0.0025063 k( 382) = ( 0.5000000 0.5000000 0.1710731), wk = 0.0025063 k( 383) = ( 0.5000000 0.5000000 0.1824779), wk = 0.0025063 k( 384) = ( 0.5000000 0.5000000 0.1938828), wk = 0.0025063 k( 385) = ( 0.5000000 0.5000000 0.2052877), wk = 0.0025063 k( 386) = ( 0.5000000 0.5000000 0.2166926), wk = 0.0025063 k( 387) = ( 0.5000000 0.5000000 0.2280974), wk = 0.0025063 k( 388) = ( 0.5000000 0.5000000 0.2395023), wk = 0.0025063 k( 389) = ( 0.5000000 0.5000000 0.2509072), wk = 0.0025063 k( 390) = ( 0.5000000 0.5000000 0.2623120), wk = 0.0025063 k( 391) = ( 0.5000000 0.5000000 0.2737169), wk = 0.0025063 k( 392) = ( 0.5000000 0.5000000 0.2851218), wk = 0.0025063 k( 393) = ( 0.5000000 0.5000000 0.2965267), wk = 0.0025063 k( 394) = ( 0.5000000 0.5000000 0.3079315), wk = 0.0025063 k( 395) = ( 0.5000000 0.5000000 0.3193364), wk = 0.0025063 k( 396) = ( 0.5000000 0.5000000 0.3307413), wk = 0.0025063 k( 397) = ( 0.5000000 0.5000000 0.3421461), wk = 0.0025063 k( 398) = ( 0.5000000 0.5000000 0.3535510), wk = 0.0025063 k( 399) = ( 0.5000000 0.5000000 0.3649559), wk = 0.0025063 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063 k( 2) = ( 0.0000000 0.0116279 -0.0000000), wk = 0.0025063 k( 3) = ( 0.0000000 0.0232558 -0.0000000), wk = 0.0025063 k( 4) = ( 0.0000000 0.0348837 -0.0000000), wk = 0.0025063 k( 5) = ( 0.0000000 0.0465116 -0.0000000), wk = 0.0025063 k( 6) = ( 0.0000000 0.0581395 0.0000000), wk = 0.0025063 k( 7) = ( 0.0000000 0.0697674 -0.0000000), wk = 0.0025063 k( 8) = ( 0.0000000 0.0813954 0.0000000), wk = 0.0025063 k( 9) = ( 0.0000000 0.0930233 -0.0000000), wk = 0.0025063 k( 10) = ( 0.0000000 0.1046512 -0.0000000), wk = 0.0025063 k( 11) = ( 0.0000000 0.1162791 0.0000000), wk = 0.0025063 k( 12) = ( 0.0000000 0.1279070 -0.0000000), wk = 0.0025063 k( 13) = ( 0.0000000 0.1395349 -0.0000000), wk = 0.0025063 k( 14) = ( 0.0000000 0.1511628 0.0000000), wk = 0.0025063 k( 15) = ( 0.0000000 0.1627907 0.0000000), wk = 0.0025063 k( 16) = ( 0.0000000 0.1744186 -0.0000000), wk = 0.0025063 k( 17) = ( 0.0000000 0.1860465 -0.0000000), wk = 0.0025063 k( 18) = ( 0.0000000 0.1976744 -0.0000000), wk = 0.0025063 k( 19) = ( 0.0000000 0.2093023 0.0000000), wk = 0.0025063 k( 20) = ( 0.0000000 0.2209302 -0.0000000), wk = 0.0025063 k( 21) = ( 0.0000000 0.2325581 0.0000000), wk = 0.0025063 k( 22) = ( 0.0000000 0.2441860 -0.0000000), wk = 0.0025063 k( 23) = ( 0.0000000 0.2558140 0.0000000), wk = 0.0025063 k( 24) = ( 0.0000000 0.2674419 0.0000000), wk = 0.0025063 k( 25) = ( 0.0000000 0.2790698 -0.0000000), wk = 0.0025063 k( 26) = ( 0.0000000 0.2906977 -0.0000000), wk = 0.0025063 k( 27) = ( 0.0000000 0.3023256 0.0000000), wk = 0.0025063 k( 28) = ( 0.0000000 0.3139535 0.0000000), wk = 0.0025063 k( 29) = ( 0.0000000 0.3255814 0.0000000), wk = 0.0025063 k( 30) = ( 0.0000000 0.3372093 -0.0000000), wk = 0.0025063 k( 31) = ( 0.0000000 0.3488372 -0.0000000), wk = 0.0025063 k( 32) = ( 0.0000000 0.3604651 -0.0000000), wk = 0.0025063 k( 33) = ( 0.0000000 0.3720930 -0.0000000), wk = 0.0025063 k( 34) = ( 0.0000000 0.3837209 -0.0000000), wk = 0.0025063 k( 35) = ( 0.0000000 0.3953488 -0.0000000), wk = 0.0025063 k( 36) = ( 0.0000000 0.4069767 -0.0000000), wk = 0.0025063 k( 37) = ( 0.0000000 0.4186047 -0.0000000), wk = 0.0025063 k( 38) = ( 0.0000000 0.4302326 -0.0000000), wk = 0.0025063 k( 39) = ( 0.0000000 0.4418605 -0.0000000), wk = 0.0025063 k( 40) = ( 0.0000000 0.4534884 0.0000000), wk = 0.0025063 k( 41) = ( 0.0000000 0.4651163 0.0000000), wk = 0.0025063 k( 42) = ( 0.0000000 0.4767442 0.0000000), wk = 0.0025063 k( 43) = ( 0.0000000 0.4883721 -0.0000000), wk = 0.0025063 k( 44) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0025063 k( 45) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0025063 k( 46) = ( 0.0116279 0.5000000 -0.0000000), wk = 0.0025063 k( 47) = ( 0.0232558 0.5000000 -0.0000000), wk = 0.0025063 k( 48) = ( 0.0348837 0.5000000 -0.0000000), wk = 0.0025063 k( 49) = ( 0.0465116 0.5000000 0.0000000), wk = 0.0025063 k( 50) = ( 0.0581395 0.5000000 -0.0000000), wk = 0.0025063 k( 51) = ( 0.0697674 0.5000000 -0.0000000), wk = 0.0025063 k( 52) = ( 0.0813954 0.5000000 -0.0000000), wk = 0.0025063 k( 53) = ( 0.0930233 0.5000000 -0.0000000), wk = 0.0025063 k( 54) = ( 0.1046512 0.5000000 0.0000000), wk = 0.0025063 k( 55) = ( 0.1162791 0.5000000 0.0000000), wk = 0.0025063 k( 56) = ( 0.1279070 0.5000000 0.0000000), wk = 0.0025063 k( 57) = ( 0.1395349 0.5000000 -0.0000000), wk = 0.0025063 k( 58) = ( 0.1511628 0.5000000 -0.0000000), wk = 0.0025063 k( 59) = ( 0.1627907 0.5000000 -0.0000000), wk = 0.0025063 k( 60) = ( 0.1744186 0.5000000 0.0000000), wk = 0.0025063 k( 61) = ( 0.1860465 0.5000000 -0.0000000), wk = 0.0025063 k( 62) = ( 0.1976744 0.5000000 -0.0000000), wk = 0.0025063 k( 63) = ( 0.2093023 0.5000000 -0.0000000), wk = 0.0025063 k( 64) = ( 0.2209302 0.5000000 0.0000000), wk = 0.0025063 k( 65) = ( 0.2325581 0.5000000 -0.0000000), wk = 0.0025063 k( 66) = ( 0.2441860 0.5000000 -0.0000000), wk = 0.0025063 k( 67) = ( 0.2558140 0.5000000 -0.0000000), wk = 0.0025063 k( 68) = ( 0.2674419 0.5000000 0.0000000), wk = 0.0025063 k( 69) = ( 0.2790698 0.5000000 -0.0000000), wk = 0.0025063 k( 70) = ( 0.2906977 0.5000000 -0.0000000), wk = 0.0025063 k( 71) = ( 0.3023256 0.5000000 -0.0000000), wk = 0.0025063 k( 72) = ( 0.3139535 0.5000000 -0.0000000), wk = 0.0025063 k( 73) = ( 0.3255814 0.5000000 -0.0000000), wk = 0.0025063 k( 74) = ( 0.3372093 0.5000000 -0.0000000), wk = 0.0025063 k( 75) = ( 0.3488372 0.5000000 -0.0000000), wk = 0.0025063 k( 76) = ( 0.3604651 0.5000000 -0.0000000), wk = 0.0025063 k( 77) = ( 0.3720930 0.5000000 -0.0000000), wk = 0.0025063 k( 78) = ( 0.3837209 0.5000000 -0.0000000), wk = 0.0025063 k( 79) = ( 0.3953488 0.5000000 -0.0000000), wk = 0.0025063 k( 80) = ( 0.4069767 0.5000000 -0.0000000), wk = 0.0025063 k( 81) = ( 0.4186047 0.5000000 -0.0000000), wk = 0.0025063 k( 82) = ( 0.4302326 0.5000000 0.0000000), wk = 0.0025063 k( 83) = ( 0.4418605 0.5000000 0.0000000), wk = 0.0025063 k( 84) = ( 0.4534884 0.5000000 -0.0000000), wk = 0.0025063 k( 85) = ( 0.4651163 0.5000000 -0.0000000), wk = 0.0025063 k( 86) = ( 0.4767442 0.5000000 -0.0000000), wk = 0.0025063 k( 87) = ( 0.4883721 0.5000000 -0.0000000), wk = 0.0025063 k( 88) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0025063 k( 89) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0025063 k( 90) = ( 0.4918033 0.4918033 0.0000000), wk = 0.0025063 k( 91) = ( 0.4836066 0.4836066 0.0000000), wk = 0.0025063 k( 92) = ( 0.4754098 0.4754098 -0.0000000), wk = 0.0025063 k( 93) = ( 0.4672131 0.4672131 0.0000000), wk = 0.0025063 k( 94) = ( 0.4590164 0.4590164 0.0000000), wk = 0.0025063 k( 95) = ( 0.4508197 0.4508197 0.0000000), wk = 0.0025063 k( 96) = ( 0.4426230 0.4426230 -0.0000000), wk = 0.0025063 k( 97) = ( 0.4344262 0.4344262 0.0000000), wk = 0.0025063 k( 98) = ( 0.4262295 0.4262295 0.0000000), wk = 0.0025063 k( 99) = ( 0.4180328 0.4180328 0.0000000), wk = 0.0025063 k( 100) = ( 0.4098361 0.4098361 -0.0000000), wk = 0.0025063 k( 101) = ( 0.4016393 0.4016393 -0.0000000), wk = 0.0025063 k( 102) = ( 0.3934426 0.3934426 -0.0000000), wk = 0.0025063 k( 103) = ( 0.3852459 0.3852459 -0.0000000), wk = 0.0025063 k( 104) = ( 0.3770492 0.3770492 -0.0000000), wk = 0.0025063 k( 105) = ( 0.3688525 0.3688525 -0.0000000), wk = 0.0025063 k( 106) = ( 0.3606557 0.3606557 -0.0000000), wk = 0.0025063 k( 107) = ( 0.3524590 0.3524590 -0.0000000), wk = 0.0025063 k( 108) = ( 0.3442623 0.3442623 -0.0000000), wk = 0.0025063 k( 109) = ( 0.3360656 0.3360656 -0.0000000), wk = 0.0025063 k( 110) = ( 0.3278688 0.3278688 -0.0000000), wk = 0.0025063 k( 111) = ( 0.3196721 0.3196721 -0.0000000), wk = 0.0025063 k( 112) = ( 0.3114754 0.3114754 -0.0000000), wk = 0.0025063 k( 113) = ( 0.3032787 0.3032787 -0.0000000), wk = 0.0025063 k( 114) = ( 0.2950820 0.2950820 -0.0000000), wk = 0.0025063 k( 115) = ( 0.2868852 0.2868852 -0.0000000), wk = 0.0025063 k( 116) = ( 0.2786885 0.2786885 -0.0000000), wk = 0.0025063 k( 117) = ( 0.2704918 0.2704918 0.0000000), wk = 0.0025063 k( 118) = ( 0.2622951 0.2622951 0.0000000), wk = 0.0025063 k( 119) = ( 0.2540984 0.2540984 -0.0000000), wk = 0.0025063 k( 120) = ( 0.2459016 0.2459016 0.0000000), wk = 0.0025063 k( 121) = ( 0.2377049 0.2377049 -0.0000000), wk = 0.0025063 k( 122) = ( 0.2295082 0.2295082 -0.0000000), wk = 0.0025063 k( 123) = ( 0.2213115 0.2213115 0.0000000), wk = 0.0025063 k( 124) = ( 0.2131147 0.2131147 0.0000000), wk = 0.0025063 k( 125) = ( 0.2049180 0.2049180 -0.0000000), wk = 0.0025063 k( 126) = ( 0.1967213 0.1967213 -0.0000000), wk = 0.0025063 k( 127) = ( 0.1885246 0.1885246 -0.0000000), wk = 0.0025063 k( 128) = ( 0.1803279 0.1803279 -0.0000000), wk = 0.0025063 k( 129) = ( 0.1721312 0.1721312 -0.0000000), wk = 0.0025063 k( 130) = ( 0.1639344 0.1639344 -0.0000000), wk = 0.0025063 k( 131) = ( 0.1557377 0.1557377 -0.0000000), wk = 0.0025063 k( 132) = ( 0.1475410 0.1475410 -0.0000000), wk = 0.0025063 k( 133) = ( 0.1393443 0.1393443 -0.0000000), wk = 0.0025063 k( 134) = ( 0.1311475 0.1311475 0.0000000), wk = 0.0025063 k( 135) = ( 0.1229508 0.1229508 0.0000000), wk = 0.0025063 k( 136) = ( 0.1147541 0.1147541 -0.0000000), wk = 0.0025063 k( 137) = ( 0.1065574 0.1065574 0.0000000), wk = 0.0025063 k( 138) = ( 0.0983607 0.0983607 -0.0000000), wk = 0.0025063 k( 139) = ( 0.0901639 0.0901639 -0.0000000), wk = 0.0025063 k( 140) = ( 0.0819672 0.0819672 -0.0000000), wk = 0.0025063 k( 141) = ( 0.0737705 0.0737705 -0.0000000), wk = 0.0025063 k( 142) = ( 0.0655738 0.0655738 0.0000000), wk = 0.0025063 k( 143) = ( 0.0573770 0.0573770 -0.0000000), wk = 0.0025063 k( 144) = ( 0.0491803 0.0491803 -0.0000000), wk = 0.0025063 k( 145) = ( 0.0409836 0.0409836 -0.0000000), wk = 0.0025063 k( 146) = ( 0.0327869 0.0327869 0.0000000), wk = 0.0025063 k( 147) = ( 0.0245902 0.0245902 -0.0000000), wk = 0.0025063 k( 148) = ( 0.0163934 0.0163934 0.0000000), wk = 0.0025063 k( 149) = ( 0.0081967 0.0081967 0.0000000), wk = 0.0025063 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063 k( 152) = ( 0.0000000 0.0000000 0.0156250), wk = 0.0025063 k( 153) = ( 0.0000000 0.0000000 0.0312500), wk = 0.0025063 k( 154) = ( 0.0000000 0.0000000 0.0468750), wk = 0.0025063 k( 155) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0025063 k( 156) = ( 0.0000000 0.0000000 0.0781250), wk = 0.0025063 k( 157) = ( 0.0000000 0.0000000 0.0937500), wk = 0.0025063 k( 158) = ( 0.0000000 0.0000000 0.1093750), wk = 0.0025063 k( 159) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0025063 k( 160) = ( 0.0000000 0.0000000 0.1406250), wk = 0.0025063 k( 161) = ( 0.0000000 0.0000000 0.1562500), wk = 0.0025063 k( 162) = ( 0.0000000 0.0000000 0.1718750), wk = 0.0025063 k( 163) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0025063 k( 164) = ( 0.0000000 0.0000000 0.2031250), wk = 0.0025063 k( 165) = ( 0.0000000 0.0000000 0.2187500), wk = 0.0025063 k( 166) = ( 0.0000000 0.0000000 0.2343750), wk = 0.0025063 k( 167) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0025063 k( 168) = ( 0.0000000 0.0000000 0.2656250), wk = 0.0025063 k( 169) = ( 0.0000000 0.0000000 0.2812500), wk = 0.0025063 k( 170) = ( 0.0000000 0.0000000 0.2968750), wk = 0.0025063 k( 171) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0025063 k( 172) = ( 0.0000000 0.0000000 0.3281250), wk = 0.0025063 k( 173) = ( 0.0000000 0.0000000 0.3437500), wk = 0.0025063 k( 174) = ( 0.0000000 0.0000000 0.3593750), wk = 0.0025063 k( 175) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0025063 k( 176) = ( 0.0000000 0.0000000 0.3906250), wk = 0.0025063 k( 177) = ( 0.0000000 0.0000000 0.4062500), wk = 0.0025063 k( 178) = ( 0.0000000 0.0000000 0.4218750), wk = 0.0025063 k( 179) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0025063 k( 180) = ( 0.0000000 0.0000000 0.4531250), wk = 0.0025063 k( 181) = ( 0.0000000 0.0000000 0.4687500), wk = 0.0025063 k( 182) = ( 0.0000000 0.0000000 0.4843750), wk = 0.0025063 k( 183) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025063 k( 184) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025063 k( 185) = ( 0.0000000 0.0116279 0.5000000), wk = 0.0025063 k( 186) = ( 0.0000000 0.0232558 0.5000000), wk = 0.0025063 k( 187) = ( 0.0000000 0.0348837 0.5000000), wk = 0.0025063 k( 188) = ( 0.0000000 0.0465116 0.5000000), wk = 0.0025063 k( 189) = ( 0.0000000 0.0581395 0.5000000), wk = 0.0025063 k( 190) = ( 0.0000000 0.0697674 0.5000000), wk = 0.0025063 k( 191) = ( 0.0000000 0.0813954 0.5000000), wk = 0.0025063 k( 192) = ( 0.0000000 0.0930233 0.5000000), wk = 0.0025063 k( 193) = ( 0.0000000 0.1046512 0.5000000), wk = 0.0025063 k( 194) = ( 0.0000000 0.1162791 0.5000000), wk = 0.0025063 k( 195) = ( 0.0000000 0.1279070 0.5000000), wk = 0.0025063 k( 196) = ( 0.0000000 0.1395349 0.5000000), wk = 0.0025063 k( 197) = ( 0.0000000 0.1511628 0.5000000), wk = 0.0025063 k( 198) = ( 0.0000000 0.1627907 0.5000000), wk = 0.0025063 k( 199) = ( 0.0000000 0.1744186 0.5000000), wk = 0.0025063 k( 200) = ( 0.0000000 0.1860465 0.5000000), wk = 0.0025063 k( 201) = ( 0.0000000 0.1976744 0.5000000), wk = 0.0025063 k( 202) = ( 0.0000000 0.2093023 0.5000000), wk = 0.0025063 k( 203) = ( 0.0000000 0.2209302 0.5000000), wk = 0.0025063 k( 204) = ( 0.0000000 0.2325581 0.5000000), wk = 0.0025063 k( 205) = ( 0.0000000 0.2441860 0.5000000), wk = 0.0025063 k( 206) = ( 0.0000000 0.2558140 0.5000000), wk = 0.0025063 k( 207) = ( 0.0000000 0.2674419 0.5000000), wk = 0.0025063 k( 208) = ( 0.0000000 0.2790698 0.5000000), wk = 0.0025063 k( 209) = ( 0.0000000 0.2906977 0.5000000), wk = 0.0025063 k( 210) = ( 0.0000000 0.3023256 0.5000000), wk = 0.0025063 k( 211) = ( 0.0000000 0.3139535 0.5000000), wk = 0.0025063 k( 212) = ( 0.0000000 0.3255814 0.5000000), wk = 0.0025063 k( 213) = ( 0.0000000 0.3372093 0.5000000), wk = 0.0025063 k( 214) = ( 0.0000000 0.3488372 0.5000000), wk = 0.0025063 k( 215) = ( 0.0000000 0.3604651 0.5000000), wk = 0.0025063 k( 216) = ( 0.0000000 0.3720930 0.5000000), wk = 0.0025063 k( 217) = ( 0.0000000 0.3837209 0.5000000), wk = 0.0025063 k( 218) = ( 0.0000000 0.3953488 0.5000000), wk = 0.0025063 k( 219) = ( 0.0000000 0.4069767 0.5000000), wk = 0.0025063 k( 220) = ( 0.0000000 0.4186047 0.5000000), wk = 0.0025063 k( 221) = ( 0.0000000 0.4302326 0.5000000), wk = 0.0025063 k( 222) = ( 0.0000000 0.4418605 0.5000000), wk = 0.0025063 k( 223) = ( 0.0000000 0.4534884 0.5000000), wk = 0.0025063 k( 224) = ( 0.0000000 0.4651163 0.5000000), wk = 0.0025063 k( 225) = ( 0.0000000 0.4767442 0.5000000), wk = 0.0025063 k( 226) = ( 0.0000000 0.4883721 0.5000000), wk = 0.0025063 k( 227) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0025063 k( 228) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0025063 k( 229) = ( 0.0116279 0.5000000 0.5000000), wk = 0.0025063 k( 230) = ( 0.0232558 0.5000000 0.5000000), wk = 0.0025063 k( 231) = ( 0.0348837 0.5000000 0.5000000), wk = 0.0025063 k( 232) = ( 0.0465116 0.5000000 0.5000000), wk = 0.0025063 k( 233) = ( 0.0581395 0.5000000 0.5000000), wk = 0.0025063 k( 234) = ( 0.0697674 0.5000000 0.5000000), wk = 0.0025063 k( 235) = ( 0.0813954 0.5000000 0.5000000), wk = 0.0025063 k( 236) = ( 0.0930233 0.5000000 0.5000000), wk = 0.0025063 k( 237) = ( 0.1046512 0.5000000 0.5000000), wk = 0.0025063 k( 238) = ( 0.1162791 0.5000000 0.5000000), wk = 0.0025063 k( 239) = ( 0.1279070 0.5000000 0.5000000), wk = 0.0025063 k( 240) = ( 0.1395349 0.5000000 0.5000000), wk = 0.0025063 k( 241) = ( 0.1511628 0.5000000 0.5000000), wk = 0.0025063 k( 242) = ( 0.1627907 0.5000000 0.5000000), wk = 0.0025063 k( 243) = ( 0.1744186 0.5000000 0.5000000), wk = 0.0025063 k( 244) = ( 0.1860465 0.5000000 0.5000000), wk = 0.0025063 k( 245) = ( 0.1976744 0.5000000 0.5000000), wk = 0.0025063 k( 246) = ( 0.2093023 0.5000000 0.5000000), wk = 0.0025063 k( 247) = ( 0.2209302 0.5000000 0.5000000), wk = 0.0025063 k( 248) = ( 0.2325581 0.5000000 0.5000000), wk = 0.0025063 k( 249) = ( 0.2441860 0.5000000 0.5000000), wk = 0.0025063 k( 250) = ( 0.2558140 0.5000000 0.5000000), wk = 0.0025063 k( 251) = ( 0.2674419 0.5000000 0.5000000), wk = 0.0025063 k( 252) = ( 0.2790698 0.5000000 0.5000000), wk = 0.0025063 k( 253) = ( 0.2906977 0.5000000 0.5000000), wk = 0.0025063 k( 254) = ( 0.3023256 0.5000000 0.5000000), wk = 0.0025063 k( 255) = ( 0.3139535 0.5000000 0.5000000), wk = 0.0025063 k( 256) = ( 0.3255814 0.5000000 0.5000000), wk = 0.0025063 k( 257) = ( 0.3372093 0.5000000 0.5000000), wk = 0.0025063 k( 258) = ( 0.3488372 0.5000000 0.5000000), wk = 0.0025063 k( 259) = ( 0.3604651 0.5000000 0.5000000), wk = 0.0025063 k( 260) = ( 0.3720930 0.5000000 0.5000000), wk = 0.0025063 k( 261) = ( 0.3837209 0.5000000 0.5000000), wk = 0.0025063 k( 262) = ( 0.3953488 0.5000000 0.5000000), wk = 0.0025063 k( 263) = ( 0.4069767 0.5000000 0.5000000), wk = 0.0025063 k( 264) = ( 0.4186047 0.5000000 0.5000000), wk = 0.0025063 k( 265) = ( 0.4302326 0.5000000 0.5000000), wk = 0.0025063 k( 266) = ( 0.4418605 0.5000000 0.5000000), wk = 0.0025063 k( 267) = ( 0.4534884 0.5000000 0.5000000), wk = 0.0025063 k( 268) = ( 0.4651163 0.5000000 0.5000000), wk = 0.0025063 k( 269) = ( 0.4767442 0.5000000 0.5000000), wk = 0.0025063 k( 270) = ( 0.4883721 0.5000000 0.5000000), wk = 0.0025063 k( 271) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025063 k( 272) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025063 k( 273) = ( 0.4918033 0.4918033 0.5000000), wk = 0.0025063 k( 274) = ( 0.4836066 0.4836066 0.5000000), wk = 0.0025063 k( 275) = ( 0.4754098 0.4754098 0.5000000), wk = 0.0025063 k( 276) = ( 0.4672131 0.4672131 0.5000000), wk = 0.0025063 k( 277) = ( 0.4590164 0.4590164 0.5000000), wk = 0.0025063 k( 278) = ( 0.4508197 0.4508197 0.5000000), wk = 0.0025063 k( 279) = ( 0.4426230 0.4426230 0.5000000), wk = 0.0025063 k( 280) = ( 0.4344262 0.4344262 0.5000000), wk = 0.0025063 k( 281) = ( 0.4262295 0.4262295 0.5000000), wk = 0.0025063 k( 282) = ( 0.4180328 0.4180328 0.5000000), wk = 0.0025063 k( 283) = ( 0.4098361 0.4098361 0.5000000), wk = 0.0025063 k( 284) = ( 0.4016393 0.4016393 0.5000000), wk = 0.0025063 k( 285) = ( 0.3934426 0.3934426 0.5000000), wk = 0.0025063 k( 286) = ( 0.3852459 0.3852459 0.5000000), wk = 0.0025063 k( 287) = ( 0.3770492 0.3770492 0.5000000), wk = 0.0025063 k( 288) = ( 0.3688525 0.3688525 0.5000000), wk = 0.0025063 k( 289) = ( 0.3606557 0.3606557 0.5000000), wk = 0.0025063 k( 290) = ( 0.3524590 0.3524590 0.5000000), wk = 0.0025063 k( 291) = ( 0.3442623 0.3442623 0.5000000), wk = 0.0025063 k( 292) = ( 0.3360656 0.3360656 0.5000000), wk = 0.0025063 k( 293) = ( 0.3278688 0.3278688 0.5000000), wk = 0.0025063 k( 294) = ( 0.3196721 0.3196721 0.5000000), wk = 0.0025063 k( 295) = ( 0.3114754 0.3114754 0.5000000), wk = 0.0025063 k( 296) = ( 0.3032787 0.3032787 0.5000000), wk = 0.0025063 k( 297) = ( 0.2950820 0.2950820 0.5000000), wk = 0.0025063 k( 298) = ( 0.2868852 0.2868852 0.5000000), wk = 0.0025063 k( 299) = ( 0.2786885 0.2786885 0.5000000), wk = 0.0025063 k( 300) = ( 0.2704918 0.2704918 0.5000000), wk = 0.0025063 k( 301) = ( 0.2622951 0.2622951 0.5000000), wk = 0.0025063 k( 302) = ( 0.2540984 0.2540984 0.5000000), wk = 0.0025063 k( 303) = ( 0.2459016 0.2459016 0.5000000), wk = 0.0025063 k( 304) = ( 0.2377049 0.2377049 0.5000000), wk = 0.0025063 k( 305) = ( 0.2295082 0.2295082 0.5000000), wk = 0.0025063 k( 306) = ( 0.2213115 0.2213115 0.5000000), wk = 0.0025063 k( 307) = ( 0.2131147 0.2131147 0.5000000), wk = 0.0025063 k( 308) = ( 0.2049180 0.2049180 0.5000000), wk = 0.0025063 k( 309) = ( 0.1967213 0.1967213 0.5000000), wk = 0.0025063 k( 310) = ( 0.1885246 0.1885246 0.5000000), wk = 0.0025063 k( 311) = ( 0.1803279 0.1803279 0.5000000), wk = 0.0025063 k( 312) = ( 0.1721312 0.1721312 0.5000000), wk = 0.0025063 k( 313) = ( 0.1639344 0.1639344 0.5000000), wk = 0.0025063 k( 314) = ( 0.1557377 0.1557377 0.5000000), wk = 0.0025063 k( 315) = ( 0.1475410 0.1475410 0.5000000), wk = 0.0025063 k( 316) = ( 0.1393443 0.1393443 0.5000000), wk = 0.0025063 k( 317) = ( 0.1311475 0.1311475 0.5000000), wk = 0.0025063 k( 318) = ( 0.1229508 0.1229508 0.5000000), wk = 0.0025063 k( 319) = ( 0.1147541 0.1147541 0.5000000), wk = 0.0025063 k( 320) = ( 0.1065574 0.1065574 0.5000000), wk = 0.0025063 k( 321) = ( 0.0983607 0.0983607 0.5000000), wk = 0.0025063 k( 322) = ( 0.0901639 0.0901639 0.5000000), wk = 0.0025063 k( 323) = ( 0.0819672 0.0819672 0.5000000), wk = 0.0025063 k( 324) = ( 0.0737705 0.0737705 0.5000000), wk = 0.0025063 k( 325) = ( 0.0655738 0.0655738 0.5000000), wk = 0.0025063 k( 326) = ( 0.0573770 0.0573770 0.5000000), wk = 0.0025063 k( 327) = ( 0.0491803 0.0491803 0.5000000), wk = 0.0025063 k( 328) = ( 0.0409836 0.0409836 0.5000000), wk = 0.0025063 k( 329) = ( 0.0327869 0.0327869 0.5000000), wk = 0.0025063 k( 330) = ( 0.0245902 0.0245902 0.5000000), wk = 0.0025063 k( 331) = ( 0.0163934 0.0163934 0.5000000), wk = 0.0025063 k( 332) = ( 0.0081967 0.0081967 0.5000000), wk = 0.0025063 k( 333) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025063 k( 334) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0025063 k( 335) = ( 0.0000000 0.5000000 0.0156250), wk = 0.0025063 k( 336) = ( 0.0000000 0.5000000 0.0312500), wk = 0.0025063 k( 337) = ( 0.0000000 0.5000000 0.0468750), wk = 0.0025063 k( 338) = ( 0.0000000 0.5000000 0.0625000), wk = 0.0025063 k( 339) = ( 0.0000000 0.5000000 0.0781250), wk = 0.0025063 k( 340) = ( 0.0000000 0.5000000 0.0937500), wk = 0.0025063 k( 341) = ( 0.0000000 0.5000000 0.1093750), wk = 0.0025063 k( 342) = ( 0.0000000 0.5000000 0.1250000), wk = 0.0025063 k( 343) = ( 0.0000000 0.5000000 0.1406250), wk = 0.0025063 k( 344) = ( 0.0000000 0.5000000 0.1562500), wk = 0.0025063 k( 345) = ( 0.0000000 0.5000000 0.1718750), wk = 0.0025063 k( 346) = ( 0.0000000 0.5000000 0.1875000), wk = 0.0025063 k( 347) = ( 0.0000000 0.5000000 0.2031250), wk = 0.0025063 k( 348) = ( 0.0000000 0.5000000 0.2187500), wk = 0.0025063 k( 349) = ( 0.0000000 0.5000000 0.2343750), wk = 0.0025063 k( 350) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0025063 k( 351) = ( 0.0000000 0.5000000 0.2656250), wk = 0.0025063 k( 352) = ( 0.0000000 0.5000000 0.2812500), wk = 0.0025063 k( 353) = ( 0.0000000 0.5000000 0.2968750), wk = 0.0025063 k( 354) = ( 0.0000000 0.5000000 0.3125000), wk = 0.0025063 k( 355) = ( 0.0000000 0.5000000 0.3281250), wk = 0.0025063 k( 356) = ( 0.0000000 0.5000000 0.3437500), wk = 0.0025063 k( 357) = ( 0.0000000 0.5000000 0.3593750), wk = 0.0025063 k( 358) = ( 0.0000000 0.5000000 0.3750000), wk = 0.0025063 k( 359) = ( 0.0000000 0.5000000 0.3906250), wk = 0.0025063 k( 360) = ( 0.0000000 0.5000000 0.4062500), wk = 0.0025063 k( 361) = ( 0.0000000 0.5000000 0.4218750), wk = 0.0025063 k( 362) = ( 0.0000000 0.5000000 0.4375000), wk = 0.0025063 k( 363) = ( 0.0000000 0.5000000 0.4531250), wk = 0.0025063 k( 364) = ( 0.0000000 0.5000000 0.4687500), wk = 0.0025063 k( 365) = ( 0.0000000 0.5000000 0.4843750), wk = 0.0025063 k( 366) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0025063 k( 367) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0025063 k( 368) = ( 0.5000000 0.5000000 0.0156250), wk = 0.0025063 k( 369) = ( 0.5000000 0.5000000 0.0312500), wk = 0.0025063 k( 370) = ( 0.5000000 0.5000000 0.0468750), wk = 0.0025063 k( 371) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0025063 k( 372) = ( 0.5000000 0.5000000 0.0781250), wk = 0.0025063 k( 373) = ( 0.5000000 0.5000000 0.0937500), wk = 0.0025063 k( 374) = ( 0.5000000 0.5000000 0.1093750), wk = 0.0025063 k( 375) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0025063 k( 376) = ( 0.5000000 0.5000000 0.1406250), wk = 0.0025063 k( 377) = ( 0.5000000 0.5000000 0.1562500), wk = 0.0025063 k( 378) = ( 0.5000000 0.5000000 0.1718750), wk = 0.0025063 k( 379) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0025063 k( 380) = ( 0.5000000 0.5000000 0.2031250), wk = 0.0025063 k( 381) = ( 0.5000000 0.5000000 0.2187500), wk = 0.0025063 k( 382) = ( 0.5000000 0.5000000 0.2343750), wk = 0.0025063 k( 383) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0025063 k( 384) = ( 0.5000000 0.5000000 0.2656250), wk = 0.0025063 k( 385) = ( 0.5000000 0.5000000 0.2812500), wk = 0.0025063 k( 386) = ( 0.5000000 0.5000000 0.2968750), wk = 0.0025063 k( 387) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0025063 k( 388) = ( 0.5000000 0.5000000 0.3281250), wk = 0.0025063 k( 389) = ( 0.5000000 0.5000000 0.3437500), wk = 0.0025063 k( 390) = ( 0.5000000 0.5000000 0.3593750), wk = 0.0025063 k( 391) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0025063 k( 392) = ( 0.5000000 0.5000000 0.3906250), wk = 0.0025063 k( 393) = ( 0.5000000 0.5000000 0.4062500), wk = 0.0025063 k( 394) = ( 0.5000000 0.5000000 0.4218750), wk = 0.0025063 k( 395) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0025063 k( 396) = ( 0.5000000 0.5000000 0.4531250), wk = 0.0025063 k( 397) = ( 0.5000000 0.5000000 0.4687500), wk = 0.0025063 k( 398) = ( 0.5000000 0.5000000 0.4843750), wk = 0.0025063 k( 399) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025063 Dense grid: 28403 G-vectors FFT dimensions: ( 36, 36, 48) Smooth grid: 19297 G-vectors FFT dimensions: ( 30, 30, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 146, 36) NL pseudopotentials 0.15 Mb ( 73, 136) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 791) G-vector shells 0.00 Mb ( 408) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 146, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.15 Mb ( 136, 2, 36) The potential is recalculated from file : ./FeS.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 2.7 secs Computing kpt #: 2 total cpu time spent up to now is 2.9 secs Computing kpt #: 3 total cpu time spent up to now is 3.1 secs Computing kpt #: 4 total cpu time spent up to now is 3.4 secs Computing kpt #: 5 total cpu time spent up to now is 3.6 secs Computing kpt #: 6 total cpu time spent up to now is 3.8 secs Computing kpt #: 7 total cpu time spent up to now is 4.0 secs Computing kpt #: 8 total cpu time spent up to now is 4.3 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 4.7 secs Computing kpt #: 11 total cpu time spent up to now is 4.9 secs Computing kpt #: 12 total cpu time spent up to now is 5.1 secs Computing kpt #: 13 total cpu time spent up to now is 5.3 secs Computing kpt #: 14 total cpu time spent up to now is 5.6 secs Computing kpt #: 15 total cpu time spent up to now is 5.8 secs Computing kpt #: 16 total cpu time spent up to now is 6.0 secs Computing kpt #: 17 total cpu time spent up to now is 6.2 secs Computing kpt #: 18 total cpu time spent up to now is 6.4 secs Computing kpt #: 19 total cpu time spent up to now is 6.6 secs Computing kpt #: 20 total cpu time spent up to now is 6.8 secs Computing kpt #: 21 total cpu time spent up to now is 7.0 secs Computing kpt #: 22 total cpu time spent up to now is 7.1 secs Computing kpt #: 23 total cpu time spent up to now is 7.3 secs Computing kpt #: 24 total cpu time spent up to now is 7.5 secs Computing kpt #: 25 total cpu time spent up to now is 7.7 secs Computing kpt #: 26 total cpu time spent up to now is 7.9 secs Computing kpt #: 27 total cpu time spent up to now is 8.1 secs Computing kpt #: 28 total cpu time spent up to now is 8.3 secs Computing kpt #: 29 total cpu time spent up to now is 8.5 secs Computing kpt #: 30 total cpu time spent up to now is 8.7 secs Computing kpt #: 31 total cpu time spent up to now is 8.9 secs Computing kpt #: 32 total cpu time spent up to now is 9.1 secs Computing kpt #: 33 total cpu time spent up to now is 9.3 secs Computing kpt #: 34 total cpu time spent up to now is 9.5 secs Computing kpt #: 35 total cpu time spent up to now is 9.7 secs Computing kpt #: 36 total cpu time spent up to now is 9.8 secs Computing kpt #: 37 total cpu time spent up to now is 10.0 secs Computing kpt #: 38 total cpu time spent up to now is 10.2 secs Computing kpt #: 39 total cpu time spent up to now is 10.4 secs Computing kpt #: 40 total cpu time spent up to now is 10.6 secs Computing kpt #: 41 total cpu time spent up to now is 10.8 secs Computing kpt #: 42 total cpu time spent up to now is 11.0 secs Computing kpt #: 43 total cpu time spent up to now is 11.2 secs Computing kpt #: 44 total cpu time spent up to now is 11.3 secs Computing kpt #: 45 total cpu time spent up to now is 11.5 secs Computing kpt #: 46 total cpu time spent up to now is 11.7 secs Computing kpt #: 47 total cpu time spent up to now is 11.9 secs Computing kpt #: 48 total cpu time spent up to now is 12.1 secs Computing kpt #: 49 total cpu time spent up to now is 12.3 secs Computing kpt #: 50 total cpu time spent up to now is 12.5 secs Computing kpt #: 51 total cpu time spent up to now is 12.6 secs Computing kpt #: 52 total cpu time spent up to now is 12.8 secs Computing kpt #: 53 total cpu time spent up to now is 13.0 secs Computing kpt #: 54 total cpu time spent up to now is 13.2 secs Computing kpt #: 55 total cpu time spent up to now is 13.4 secs Computing kpt #: 56 total cpu time spent up to now is 13.6 secs Computing kpt #: 57 total cpu time spent up to now is 13.8 secs Computing kpt #: 58 total cpu time spent up to now is 13.9 secs Computing kpt #: 59 total cpu time spent up to now is 14.1 secs Computing kpt #: 60 total cpu time spent up to now is 14.3 secs Computing kpt #: 61 total cpu time spent up to now is 14.5 secs Computing kpt #: 62 total cpu time spent up to now is 14.7 secs Computing kpt #: 63 total cpu time spent up to now is 14.9 secs Computing kpt #: 64 total cpu time spent up to now is 15.1 secs Computing kpt #: 65 total cpu time spent up to now is 15.3 secs Computing kpt #: 66 total cpu time spent up to now is 15.5 secs Computing kpt #: 67 total cpu time spent up to now is 15.7 secs Computing kpt #: 68 total cpu time spent up to now is 15.9 secs Computing kpt #: 69 total cpu time spent up to now is 16.1 secs Computing kpt #: 70 total cpu time spent up to now is 16.3 secs Computing kpt #: 71 total cpu time spent up to now is 16.5 secs Computing kpt #: 72 total cpu time spent up to now is 16.7 secs Computing kpt #: 73 total cpu time spent up to now is 16.9 secs Computing kpt #: 74 total cpu time spent up to now is 17.1 secs Computing kpt #: 75 total cpu time spent up to now is 17.3 secs Computing kpt #: 76 total cpu time spent up to now is 17.5 secs Computing kpt #: 77 total cpu time spent up to now is 17.7 secs Computing kpt #: 78 total cpu time spent up to now is 17.9 secs Computing kpt #: 79 total cpu time spent up to now is 18.1 secs Computing kpt #: 80 total cpu time spent up to now is 18.3 secs Computing kpt #: 81 total cpu time spent up to now is 18.5 secs Computing kpt #: 82 total cpu time spent up to now is 18.7 secs Computing kpt #: 83 total cpu time spent up to now is 18.8 secs Computing kpt #: 84 total cpu time spent up to now is 19.0 secs Computing kpt #: 85 total cpu time spent up to now is 19.2 secs Computing kpt #: 86 total cpu time spent up to now is 19.4 secs Computing kpt #: 87 total cpu time spent up to now is 19.6 secs Computing kpt #: 88 total cpu time spent up to now is 19.7 secs Computing kpt #: 89 total cpu time spent up to now is 19.9 secs Computing kpt #: 90 total cpu time spent up to now is 20.1 secs Computing kpt #: 91 total cpu time spent up to now is 20.3 secs Computing kpt #: 92 total cpu time spent up to now is 20.5 secs Computing kpt #: 93 total cpu time spent up to now is 20.6 secs Computing kpt #: 94 total cpu time spent up to now is 20.8 secs Computing kpt #: 95 total cpu time spent up to now is 21.0 secs Computing kpt #: 96 total cpu time spent up to now is 21.2 secs Computing kpt #: 97 total cpu time spent up to now is 21.4 secs Computing kpt #: 98 total cpu time spent up to now is 21.6 secs Computing kpt #: 99 total cpu time spent up to now is 21.8 secs Computing kpt #: 100 total cpu time spent up to now is 22.0 secs Computing kpt #: 101 total cpu time spent up to now is 22.1 secs Computing kpt #: 102 total cpu time spent up to now is 22.3 secs Computing kpt #: 103 total cpu time spent up to now is 22.5 secs Computing kpt #: 104 total cpu time spent up to now is 22.7 secs Computing kpt #: 105 total cpu time spent up to now is 22.9 secs Computing kpt #: 106 total cpu time spent up to now is 23.1 secs Computing kpt #: 107 total cpu time spent up to now is 23.3 secs Computing kpt #: 108 total cpu time spent up to now is 23.5 secs Computing kpt #: 109 total cpu time spent up to now is 23.7 secs Computing kpt #: 110 total cpu time spent up to now is 23.9 secs Computing kpt #: 111 total cpu time spent up to now is 24.0 secs Computing kpt #: 112 total cpu time spent up to now is 24.2 secs Computing kpt #: 113 total cpu time spent up to now is 24.4 secs Computing kpt #: 114 total cpu time spent up to now is 24.6 secs Computing kpt #: 115 total cpu time spent up to now is 24.8 secs Computing kpt #: 116 total cpu time spent up to now is 25.0 secs Computing kpt #: 117 total cpu time spent up to now is 25.1 secs Computing kpt #: 118 total cpu time spent up to now is 25.3 secs Computing kpt #: 119 total cpu time spent up to now is 25.5 secs Computing kpt #: 120 total cpu time spent up to now is 25.7 secs Computing kpt #: 121 total cpu time spent up to now is 25.9 secs Computing kpt #: 122 total cpu time spent up to now is 26.1 secs Computing kpt #: 123 total cpu time spent up to now is 26.2 secs Computing kpt #: 124 total cpu time spent up to now is 26.4 secs Computing kpt #: 125 total cpu time spent up to now is 26.6 secs Computing kpt #: 126 total cpu time spent up to now is 26.8 secs Computing kpt #: 127 total cpu time spent up to now is 27.0 secs Computing kpt #: 128 total cpu time spent up to now is 27.2 secs Computing kpt #: 129 total cpu time spent up to now is 27.4 secs Computing kpt #: 130 total cpu time spent up to now is 27.6 secs Computing kpt #: 131 total cpu time spent up to now is 27.8 secs Computing kpt #: 132 total cpu time spent up to now is 28.0 secs Computing kpt #: 133 total cpu time spent up to now is 28.2 secs Computing kpt #: 134 total cpu time spent up to now is 28.4 secs Computing kpt #: 135 total cpu time spent up to now is 28.6 secs Computing kpt #: 136 total cpu time spent up to now is 28.8 secs Computing kpt #: 137 total cpu time spent up to now is 29.0 secs Computing kpt #: 138 total cpu time spent up to now is 29.2 secs Computing kpt #: 139 total cpu time spent up to now is 29.5 secs Computing kpt #: 140 total cpu time spent up to now is 29.7 secs Computing kpt #: 141 total cpu time spent up to now is 29.9 secs Computing kpt #: 142 total cpu time spent up to now is 30.1 secs Computing kpt #: 143 total cpu time spent up to now is 30.3 secs Computing kpt #: 144 total cpu time spent up to now is 30.6 secs Computing kpt #: 145 total cpu time spent up to now is 30.8 secs Computing kpt #: 146 total cpu time spent up to now is 31.0 secs Computing kpt #: 147 total cpu time spent up to now is 31.2 secs Computing kpt #: 148 total cpu time spent up to now is 31.5 secs Computing kpt #: 149 total cpu time spent up to now is 31.7 secs Computing kpt #: 150 total cpu time spent up to now is 31.9 secs Computing kpt #: 151 total cpu time spent up to now is 32.1 secs Computing kpt #: 152 total cpu time spent up to now is 32.3 secs Computing kpt #: 153 total cpu time spent up to now is 32.5 secs Computing kpt #: 154 total cpu time spent up to now is 32.7 secs Computing kpt #: 155 total cpu time spent up to now is 32.9 secs Computing kpt #: 156 total cpu time spent up to now is 33.1 secs Computing kpt #: 157 total cpu time spent up to now is 33.4 secs Computing kpt #: 158 total cpu time spent up to now is 33.6 secs Computing kpt #: 159 total cpu time spent up to now is 33.8 secs Computing kpt #: 160 total cpu time spent up to now is 34.0 secs Computing kpt #: 161 total cpu time spent up to now is 34.2 secs Computing kpt #: 162 total cpu time spent up to now is 34.4 secs Computing kpt #: 163 total cpu time spent up to now is 34.6 secs Computing kpt #: 164 total cpu time spent up to now is 34.8 secs Computing kpt #: 165 total cpu time spent up to now is 35.0 secs Computing kpt #: 166 total cpu time spent up to now is 35.2 secs Computing kpt #: 167 total cpu time spent up to now is 35.4 secs Computing kpt #: 168 total cpu time spent up to now is 35.6 secs Computing kpt #: 169 total cpu time spent up to now is 35.8 secs Computing kpt #: 170 total cpu time spent up to now is 36.0 secs Computing kpt #: 171 total cpu time spent up to now is 36.2 secs Computing kpt #: 172 total cpu time spent up to now is 36.4 secs Computing kpt #: 173 total cpu time spent up to now is 36.6 secs Computing kpt #: 174 total cpu time spent up to now is 36.8 secs Computing kpt #: 175 total cpu time spent up to now is 37.0 secs Computing kpt #: 176 total cpu time spent up to now is 37.2 secs Computing kpt #: 177 total cpu time spent up to now is 37.4 secs Computing kpt #: 178 total cpu time spent up to now is 37.6 secs Computing kpt #: 179 total cpu time spent up to now is 37.8 secs Computing kpt #: 180 total cpu time spent up to now is 38.0 secs Computing kpt #: 181 total cpu time spent up to now is 38.5 secs Computing kpt #: 182 total cpu time spent up to now is 38.7 secs Computing kpt #: 183 total cpu time spent up to now is 38.9 secs Computing kpt #: 184 total cpu time spent up to now is 39.1 secs Computing kpt #: 185 total cpu time spent up to now is 39.3 secs Computing kpt #: 186 total cpu time spent up to now is 39.5 secs Computing kpt #: 187 total cpu time spent up to now is 39.6 secs Computing kpt #: 188 total cpu time spent up to now is 39.8 secs Computing kpt #: 189 total cpu time spent up to now is 40.0 secs Computing kpt #: 190 total cpu time spent up to now is 40.2 secs Computing kpt #: 191 total cpu time spent up to now is 40.4 secs Computing kpt #: 192 total cpu time spent up to now is 40.6 secs Computing kpt #: 193 total cpu time spent up to now is 40.8 secs Computing kpt #: 194 total cpu time spent up to now is 41.0 secs Computing kpt #: 195 total cpu time spent up to now is 41.2 secs Computing kpt #: 196 total cpu time spent up to now is 41.5 secs Computing kpt #: 197 total cpu time spent up to now is 41.7 secs Computing kpt #: 198 total cpu time spent up to now is 41.9 secs Computing kpt #: 199 total cpu time spent up to now is 42.1 secs Computing kpt #: 200 total cpu time spent up to now is 42.3 secs Computing kpt #: 201 total cpu time spent up to now is 42.5 secs Computing kpt #: 202 total cpu time spent up to now is 42.7 secs Computing kpt #: 203 total cpu time spent up to now is 42.9 secs Computing kpt #: 204 total cpu time spent up to now is 43.1 secs Computing kpt #: 205 total cpu time spent up to now is 43.3 secs Computing kpt #: 206 total cpu time spent up to now is 43.5 secs Computing kpt #: 207 total cpu time spent up to now is 43.7 secs Computing kpt #: 208 total cpu time spent up to now is 43.9 secs Computing kpt #: 209 total cpu time spent up to now is 44.1 secs Computing kpt #: 210 total cpu time spent up to now is 44.3 secs Computing kpt #: 211 total cpu time spent up to now is 44.4 secs Computing kpt #: 212 total cpu time spent up to now is 44.6 secs Computing kpt #: 213 total cpu time spent up to now is 44.8 secs Computing kpt #: 214 total cpu time spent up to now is 45.0 secs Computing kpt #: 215 total cpu time spent up to now is 45.2 secs Computing kpt #: 216 total cpu time spent up to now is 45.4 secs Computing kpt #: 217 total cpu time spent up to now is 45.6 secs Computing kpt #: 218 total cpu time spent up to now is 45.8 secs Computing kpt #: 219 total cpu time spent up to now is 46.0 secs Computing kpt #: 220 total cpu time spent up to now is 46.2 secs Computing kpt #: 221 total cpu time spent up to now is 46.4 secs Computing kpt #: 222 total cpu time spent up to now is 46.6 secs Computing kpt #: 223 total cpu time spent up to now is 46.8 secs Computing kpt #: 224 total cpu time spent up to now is 47.0 secs Computing kpt #: 225 total cpu time spent up to now is 47.2 secs Computing kpt #: 226 total cpu time spent up to now is 47.4 secs Computing kpt #: 227 total cpu time spent up to now is 47.6 secs Computing kpt #: 228 total cpu time spent up to now is 47.9 secs Computing kpt #: 229 total cpu time spent up to now is 48.1 secs Computing kpt #: 230 total cpu time spent up to now is 48.3 secs Computing kpt #: 231 total cpu time spent up to now is 48.5 secs Computing kpt #: 232 total cpu time spent up to now is 48.7 secs Computing kpt #: 233 total cpu time spent up to now is 48.9 secs Computing kpt #: 234 total cpu time spent up to now is 49.1 secs Computing kpt #: 235 total cpu time spent up to now is 49.3 secs Computing kpt #: 236 total cpu time spent up to now is 49.5 secs Computing kpt #: 237 total cpu time spent up to now is 49.7 secs Computing kpt #: 238 total cpu time spent up to now is 49.9 secs Computing kpt #: 239 total cpu time spent up to now is 50.1 secs Computing kpt #: 240 total cpu time spent up to now is 50.3 secs Computing kpt #: 241 total cpu time spent up to now is 50.5 secs Computing kpt #: 242 total cpu time spent up to now is 50.7 secs Computing kpt #: 243 total cpu time spent up to now is 50.9 secs Computing kpt #: 244 total cpu time spent up to now is 51.0 secs Computing kpt #: 245 total cpu time spent up to now is 51.2 secs Computing kpt #: 246 total cpu time spent up to now is 51.4 secs Computing kpt #: 247 total cpu time spent up to now is 51.6 secs Computing kpt #: 248 total cpu time spent up to now is 51.8 secs Computing kpt #: 249 total cpu time spent up to now is 52.0 secs Computing kpt #: 250 total cpu time spent up to now is 52.2 secs Computing kpt #: 251 total cpu time spent up to now is 52.4 secs Computing kpt #: 252 total cpu time spent up to now is 52.6 secs Computing kpt #: 253 total cpu time spent up to now is 52.8 secs Computing kpt #: 254 total cpu time spent up to now is 53.0 secs Computing kpt #: 255 total cpu time spent up to now is 53.2 secs Computing kpt #: 256 total cpu time spent up to now is 53.4 secs Computing kpt #: 257 total cpu time spent up to now is 53.6 secs Computing kpt #: 258 total cpu time spent up to now is 53.8 secs Computing kpt #: 259 total cpu time spent up to now is 53.9 secs Computing kpt #: 260 total cpu time spent up to now is 54.1 secs Computing kpt #: 261 total cpu time spent up to now is 54.3 secs Computing kpt #: 262 total cpu time spent up to now is 54.5 secs Computing kpt #: 263 total cpu time spent up to now is 54.7 secs Computing kpt #: 264 total cpu time spent up to now is 54.8 secs Computing kpt #: 265 total cpu time spent up to now is 55.0 secs Computing kpt #: 266 total cpu time spent up to now is 55.2 secs Computing kpt #: 267 total cpu time spent up to now is 55.4 secs Computing kpt #: 268 total cpu time spent up to now is 55.5 secs Computing kpt #: 269 total cpu time spent up to now is 55.7 secs Computing kpt #: 270 total cpu time spent up to now is 55.9 secs Computing kpt #: 271 total cpu time spent up to now is 56.0 secs Computing kpt #: 272 total cpu time spent up to now is 56.2 secs Computing kpt #: 273 total cpu time spent up to now is 56.4 secs Computing kpt #: 274 total cpu time spent up to now is 56.5 secs Computing kpt #: 275 total cpu time spent up to now is 56.7 secs Computing kpt #: 276 total cpu time spent up to now is 56.9 secs Computing kpt #: 277 total cpu time spent up to now is 57.1 secs Computing kpt #: 278 total cpu time spent up to now is 57.2 secs Computing kpt #: 279 total cpu time spent up to now is 57.4 secs Computing kpt #: 280 total cpu time spent up to now is 57.6 secs Computing kpt #: 281 total cpu time spent up to now is 57.8 secs Computing kpt #: 282 total cpu time spent up to now is 57.9 secs Computing kpt #: 283 total cpu time spent up to now is 58.1 secs Computing kpt #: 284 total cpu time spent up to now is 58.3 secs Computing kpt #: 285 total cpu time spent up to now is 58.5 secs Computing kpt #: 286 total cpu time spent up to now is 58.6 secs Computing kpt #: 287 total cpu time spent up to now is 58.8 secs Computing kpt #: 288 total cpu time spent up to now is 59.0 secs Computing kpt #: 289 total cpu time spent up to now is 59.2 secs Computing kpt #: 290 total cpu time spent up to now is 59.4 secs Computing kpt #: 291 total cpu time spent up to now is 59.5 secs Computing kpt #: 292 total cpu time spent up to now is 59.7 secs Computing kpt #: 293 total cpu time spent up to now is 59.9 secs Computing kpt #: 294 total cpu time spent up to now is 60.1 secs Computing kpt #: 295 total cpu time spent up to now is 60.3 secs Computing kpt #: 296 total cpu time spent up to now is 60.4 secs Computing kpt #: 297 total cpu time spent up to now is 60.6 secs Computing kpt #: 298 total cpu time spent up to now is 60.8 secs Computing kpt #: 299 total cpu time spent up to now is 61.0 secs Computing kpt #: 300 total cpu time spent up to now is 61.2 secs Computing kpt #: 301 total cpu time spent up to now is 61.3 secs Computing kpt #: 302 total cpu time spent up to now is 61.5 secs Computing kpt #: 303 total cpu time spent up to now is 61.7 secs Computing kpt #: 304 total cpu time spent up to now is 61.9 secs Computing kpt #: 305 total cpu time spent up to now is 62.1 secs Computing kpt #: 306 total cpu time spent up to now is 62.3 secs Computing kpt #: 307 total cpu time spent up to now is 62.4 secs Computing kpt #: 308 total cpu time spent up to now is 62.6 secs Computing kpt #: 309 total cpu time spent up to now is 62.8 secs Computing kpt #: 310 total cpu time spent up to now is 63.0 secs Computing kpt #: 311 total cpu time spent up to now is 63.2 secs Computing kpt #: 312 total cpu time spent up to now is 63.4 secs Computing kpt #: 313 total cpu time spent up to now is 63.6 secs Computing kpt #: 314 total cpu time spent up to now is 63.8 secs Computing kpt #: 315 total cpu time spent up to now is 64.0 secs Computing kpt #: 316 total cpu time spent up to now is 64.2 secs Computing kpt #: 317 total cpu time spent up to now is 64.4 secs Computing kpt #: 318 total cpu time spent up to now is 64.6 secs Computing kpt #: 319 total cpu time spent up to now is 64.8 secs Computing kpt #: 320 total cpu time spent up to now is 65.0 secs Computing kpt #: 321 total cpu time spent up to now is 65.2 secs Computing kpt #: 322 total cpu time spent up to now is 65.4 secs Computing kpt #: 323 total cpu time spent up to now is 65.6 secs Computing kpt #: 324 total cpu time spent up to now is 65.8 secs Computing kpt #: 325 total cpu time spent up to now is 66.0 secs Computing kpt #: 326 total cpu time spent up to now is 66.2 secs Computing kpt #: 327 total cpu time spent up to now is 66.4 secs Computing kpt #: 328 total cpu time spent up to now is 66.6 secs Computing kpt #: 329 total cpu time spent up to now is 66.8 secs Computing kpt #: 330 total cpu time spent up to now is 67.0 secs Computing kpt #: 331 total cpu time spent up to now is 67.2 secs Computing kpt #: 332 total cpu time spent up to now is 67.3 secs Computing kpt #: 333 total cpu time spent up to now is 67.5 secs Computing kpt #: 334 total cpu time spent up to now is 67.7 secs Computing kpt #: 335 total cpu time spent up to now is 67.9 secs Computing kpt #: 336 total cpu time spent up to now is 68.1 secs Computing kpt #: 337 total cpu time spent up to now is 68.3 secs Computing kpt #: 338 total cpu time spent up to now is 68.5 secs Computing kpt #: 339 total cpu time spent up to now is 68.7 secs Computing kpt #: 340 total cpu time spent up to now is 68.8 secs Computing kpt #: 341 total cpu time spent up to now is 69.0 secs Computing kpt #: 342 total cpu time spent up to now is 69.2 secs Computing kpt #: 343 total cpu time spent up to now is 69.4 secs Computing kpt #: 344 total cpu time spent up to now is 69.6 secs Computing kpt #: 345 total cpu time spent up to now is 69.8 secs Computing kpt #: 346 total cpu time spent up to now is 70.0 secs Computing kpt #: 347 total cpu time spent up to now is 70.2 secs Computing kpt #: 348 total cpu time spent up to now is 70.3 secs Computing kpt #: 349 total cpu time spent up to now is 70.5 secs Computing kpt #: 350 total cpu time spent up to now is 70.7 secs Computing kpt #: 351 total cpu time spent up to now is 70.9 secs Computing kpt #: 352 total cpu time spent up to now is 71.1 secs Computing kpt #: 353 total cpu time spent up to now is 71.3 secs Computing kpt #: 354 total cpu time spent up to now is 71.5 secs Computing kpt #: 355 total cpu time spent up to now is 71.7 secs Computing kpt #: 356 total cpu time spent up to now is 71.9 secs Computing kpt #: 357 total cpu time spent up to now is 72.1 secs Computing kpt #: 358 total cpu time spent up to now is 72.3 secs Computing kpt #: 359 total cpu time spent up to now is 72.5 secs Computing kpt #: 360 total cpu time spent up to now is 72.7 secs Computing kpt #: 361 total cpu time spent up to now is 72.9 secs Computing kpt #: 362 total cpu time spent up to now is 73.1 secs Computing kpt #: 363 total cpu time spent up to now is 73.3 secs Computing kpt #: 364 total cpu time spent up to now is 73.5 secs Computing kpt #: 365 total cpu time spent up to now is 73.7 secs Computing kpt #: 366 total cpu time spent up to now is 73.9 secs Computing kpt #: 367 total cpu time spent up to now is 74.1 secs Computing kpt #: 368 total cpu time spent up to now is 74.3 secs Computing kpt #: 369 total cpu time spent up to now is 74.5 secs Computing kpt #: 370 total cpu time spent up to now is 74.7 secs Computing kpt #: 371 total cpu time spent up to now is 74.8 secs Computing kpt #: 372 total cpu time spent up to now is 75.0 secs Computing kpt #: 373 total cpu time spent up to now is 75.2 secs Computing kpt #: 374 total cpu time spent up to now is 75.4 secs Computing kpt #: 375 total cpu time spent up to now is 75.6 secs Computing kpt #: 376 total cpu time spent up to now is 75.7 secs Computing kpt #: 377 total cpu time spent up to now is 75.9 secs Computing kpt #: 378 total cpu time spent up to now is 76.1 secs Computing kpt #: 379 total cpu time spent up to now is 76.3 secs Computing kpt #: 380 total cpu time spent up to now is 76.5 secs Computing kpt #: 381 total cpu time spent up to now is 76.6 secs Computing kpt #: 382 total cpu time spent up to now is 76.8 secs Computing kpt #: 383 total cpu time spent up to now is 77.0 secs Computing kpt #: 384 total cpu time spent up to now is 77.2 secs Computing kpt #: 385 total cpu time spent up to now is 77.3 secs Computing kpt #: 386 total cpu time spent up to now is 77.5 secs Computing kpt #: 387 total cpu time spent up to now is 77.7 secs Computing kpt #: 388 total cpu time spent up to now is 77.9 secs Computing kpt #: 389 total cpu time spent up to now is 78.0 secs Computing kpt #: 390 total cpu time spent up to now is 78.2 secs Computing kpt #: 391 total cpu time spent up to now is 78.4 secs Computing kpt #: 392 total cpu time spent up to now is 78.6 secs Computing kpt #: 393 total cpu time spent up to now is 78.7 secs Computing kpt #: 394 total cpu time spent up to now is 78.9 secs Computing kpt #: 395 total cpu time spent up to now is 79.1 secs Computing kpt #: 396 total cpu time spent up to now is 79.3 secs Computing kpt #: 397 total cpu time spent up to now is 79.4 secs Computing kpt #: 398 total cpu time spent up to now is 79.6 secs Computing kpt #: 399 total cpu time spent up to now is 79.8 secs ethr = 3.57E-08, avg # of iterations = 11.2 total cpu time spent up to now is 79.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -6.8430 -6.8430 -5.4054 -5.4054 1.8143 1.8143 3.4605 3.4605 3.4890 3.4890 3.5023 3.5023 3.9776 3.9776 3.9997 3.9997 5.0175 5.0175 7.1546 7.1546 7.3939 7.3939 7.8389 7.8389 7.9927 7.9927 8.0499 8.0499 8.4865 8.4865 8.6776 8.6776 10.0621 10.0621 10.0638 10.0638 k = 0.0000 0.0116-0.0000 ( 2433 PWs) bands (ev): -6.8422 -6.8422 -5.4054 -5.4054 1.8155 1.8155 3.4610 3.4610 3.4882 3.4882 3.5015 3.5015 3.9763 3.9763 3.9985 3.9985 5.0185 5.0185 7.1542 7.1542 7.3937 7.3937 7.8377 7.8377 7.9866 7.9866 8.0444 8.0444 8.4957 8.4957 8.6778 8.6778 10.0577 10.0577 10.0625 10.0625 k = 0.0000 0.0233-0.0000 ( 2437 PWs) bands (ev): -6.8398 -6.8398 -5.4055 -5.4055 1.8191 1.8191 3.4629 3.4629 3.4855 3.4855 3.5000 3.5000 3.9720 3.9720 3.9957 3.9957 5.0213 5.0213 7.1534 7.1534 7.3930 7.3930 7.8340 7.8340 7.9661 7.9661 8.0329 8.0329 8.5207 8.5207 8.6784 8.6784 10.0429 10.0429 10.0607 10.0607 k = 0.0000 0.0349-0.0000 ( 2437 PWs) bands (ev): -6.8359 -6.8359 -5.4055 -5.4055 1.8250 1.8250 3.4658 3.4658 3.4802 3.4802 3.4989 3.4989 3.9633 3.9633 3.9924 3.9924 5.0260 5.0260 7.1520 7.1520 7.3919 7.3919 7.8274 7.8274 7.9307 7.9307 8.0218 8.0218 8.5557 8.5557 8.6797 8.6797 10.0194 10.0194 10.0580 10.0580 k = 0.0000 0.0465-0.0000 ( 2437 PWs) bands (ev): -6.8304 -6.8304 -5.4056 -5.4056 1.8334 1.8334 3.4667 3.4667 3.4746 3.4746 3.4986 3.4986 3.9494 3.9494 3.9897 3.9897 5.0325 5.0325 7.1497 7.1497 7.3903 7.3903 7.8167 7.8167 7.8865 7.8865 8.0115 8.0115 8.5945 8.5945 8.6830 8.6830 9.9887 9.9887 10.0541 10.0541 k = 0.0000 0.0581-0.0000 ( 2441 PWs) bands (ev): -6.8233 -6.8233 -5.4058 -5.4058 1.8441 1.8441 3.4566 3.4566 3.4782 3.4782 3.4990 3.4990 3.9305 3.9305 3.9873 3.9873 5.0408 5.0408 7.1463 7.1463 7.3882 7.3882 7.7965 7.7965 7.8442 7.8442 8.0007 8.0007 8.6297 8.6297 8.6917 8.6917 9.9523 9.9523 10.0492 10.0492 k = 0.0000 0.0698-0.0000 ( 2441 PWs) bands (ev): -6.8147 -6.8147 -5.4060 -5.4060 1.8572 1.8572 3.4414 3.4414 3.4849 3.4849 3.5000 3.5000 3.9071 3.9071 3.9852 3.9852 5.0510 5.0510 7.1413 7.1413 7.3857 7.3857 7.7572 7.7572 7.8170 7.8170 7.9885 7.9885 8.6518 8.6518 8.7131 8.7131 9.9117 9.9117 10.0433 10.0433 k = 0.0000 0.0814-0.0000 ( 2439 PWs) bands (ev): -6.8046 -6.8046 -5.4064 -5.4064 1.8726 1.8726 3.4233 3.4233 3.4929 3.4929 3.5016 3.5016 3.8794 3.8794 3.9829 3.9829 5.0629 5.0629 7.1343 7.1343 7.3827 7.3827 7.7073 7.7073 7.7988 7.7988 7.9745 7.9745 8.6607 8.6607 8.7457 8.7457 9.8681 9.8681 10.0362 10.0362 k = 0.0000 0.0930-0.0000 ( 2439 PWs) bands (ev): -6.7929 -6.7929 -5.4068 -5.4068 1.8904 1.8904 3.4026 3.4026 3.4997 3.4997 3.5057 3.5057 3.8478 3.8478 3.9805 3.9805 5.0768 5.0768 7.1246 7.1246 7.3792 7.3792 7.6565 7.6565 7.7817 7.7817 7.9587 7.9587 8.6646 8.6646 8.7802 8.7802 9.8225 9.8225 10.0280 10.0280 k = 0.0000 0.1047-0.0000 ( 2433 PWs) bands (ev): -6.7798 -6.7798 -5.4074 -5.4074 1.9105 1.9105 3.3794 3.3794 3.5028 3.5028 3.5149 3.5149 3.8124 3.8124 3.9780 3.9780 5.0924 5.0924 7.1116 7.1116 7.3753 7.3753 7.6083 7.6083 7.7638 7.7638 7.9409 7.9409 8.6670 8.6670 8.8124 8.8124 9.7758 9.7758 10.0188 10.0188 k = 0.0000 0.1163-0.0000 ( 2433 PWs) bands (ev): -6.7652 -6.7652 -5.4082 -5.4082 1.9328 1.9328 3.3539 3.3539 3.5050 3.5050 3.5263 3.5263 3.7737 3.7737 3.9751 3.9751 5.1098 5.1098 7.0948 7.0948 7.3709 7.3709 7.5643 7.5643 7.7442 7.7442 7.9210 7.9210 8.6691 8.6691 8.8408 8.8408 9.7286 9.7286 10.0085 10.0085 k = 0.0000 0.1279-0.0000 ( 2437 PWs) bands (ev): -6.7492 -6.7492 -5.4092 -5.4092 1.9574 1.9574 3.3263 3.3263 3.5073 3.5073 3.5388 3.5388 3.7320 3.7320 3.9720 3.9720 5.1290 5.1290 7.0735 7.0735 7.3660 7.3660 7.5255 7.5255 7.7231 7.7231 7.8990 7.8990 8.6712 8.6712 8.8647 8.8647 9.6812 9.6812 9.9972 9.9972 k = 0.0000 0.1395-0.0000 ( 2435 PWs) bands (ev): -6.7318 -6.7318 -5.4105 -5.4105 1.9842 1.9842 3.2968 3.2968 3.5098 3.5098 3.5520 3.5520 3.6876 3.6876 3.9686 3.9686 5.1500 5.1500 7.0479 7.0479 7.3606 7.3606 7.4922 7.4922 7.7004 7.7004 7.8750 7.8750 8.6738 8.6738 8.8839 8.8839 9.6342 9.6342 9.9847 9.9847 k = 0.0000 0.1512-0.0000 ( 2435 PWs) bands (ev): -6.7130 -6.7130 -5.4120 -5.4120 2.0132 2.0132 3.2655 3.2655 3.5126 3.5126 3.5652 3.5652 3.6413 3.6413 3.9649 3.9649 5.1725 5.1725 7.0183 7.0183 7.3546 7.3546 7.4643 7.4643 7.6761 7.6761 7.8490 7.8490 8.6769 8.6769 8.8984 8.8984 9.5879 9.5879 9.9712 9.9712 k = 0.0000 0.1628-0.0000 ( 2435 PWs) bands (ev): -6.6929 -6.6929 -5.4139 -5.4139 2.0443 2.0443 3.2326 3.2326 3.5156 3.5156 3.5717 3.5717 3.6003 3.6003 3.9610 3.9610 5.1967 5.1967 6.9852 6.9852 7.3479 7.3479 7.4413 7.4413 7.6503 7.6503 7.8209 7.8209 8.6807 8.6807 8.9082 8.9082 9.5425 9.5425 9.9567 9.9567 k = 0.0000 0.1744-0.0000 ( 2437 PWs) bands (ev): -6.6716 -6.6716 -5.4162 -5.4162 2.0775 2.0775 3.1984 3.1984 3.5188 3.5188 3.5344 3.5344 3.6019 3.6019 3.9567 3.9567 5.2225 5.2225 6.9497 6.9497 7.3404 7.3404 7.4222 7.4222 7.6230 7.6230 7.7909 7.7909 8.6852 8.6852 8.9137 8.9137 9.4982 9.4982 9.9412 9.9412 k = 0.0000 0.1860-0.0000 ( 2433 PWs) bands (ev): -6.6490 -6.6490 -5.4189 -5.4189 2.1128 2.1128 3.1630 3.1630 3.4826 3.4826 3.5225 3.5225 3.6165 3.6165 3.9520 3.9520 5.2499 5.2499 6.9127 6.9127 7.3320 7.3320 7.4063 7.4063 7.5946 7.5946 7.7589 7.7589 8.6905 8.6905 8.9152 8.9152 9.4551 9.4551 9.9246 9.9246 k = 0.0000 0.1977-0.0000 ( 2433 PWs) bands (ev): -6.6252 -6.6252 -5.4221 -5.4221 2.1501 2.1501 3.1266 3.1266 3.4286 3.4286 3.5263 3.5263 3.6324 3.6324 3.9471 3.9471 5.2788 5.2788 6.8750 6.8750 7.3225 7.3225 7.3926 7.3926 7.5651 7.5651 7.7251 7.7251 8.6966 8.6966 8.9131 8.9131 9.4134 9.4134 9.9070 9.9070 k = 0.0000 0.2093-0.0000 ( 2433 PWs) bands (ev): -6.6003 -6.6003 -5.4258 -5.4258 2.1893 2.1893 3.0894 3.0894 3.3734 3.3734 3.5305 3.5305 3.6486 3.6486 3.9419 3.9419 5.3093 5.3093 6.8374 6.8374 7.3118 7.3118 7.3802 7.3802 7.5348 7.5348 7.6895 7.6895 8.7035 8.7035 8.9081 8.9081 9.3731 9.3731 9.8885 9.8885 k = 0.0000 0.2209-0.0000 ( 2429 PWs) bands (ev): -6.5744 -6.5744 -5.4301 -5.4301 2.2304 2.2304 3.0516 3.0516 3.3175 3.3175 3.5350 3.5350 3.6650 3.6650 3.9363 3.9363 5.3412 5.3412 6.8005 6.8005 7.2998 7.2998 7.3685 7.3685 7.5039 7.5039 7.6522 7.6522 8.7113 8.7113 8.9005 8.9005 9.3343 9.3343 9.8690 9.8690 k = 0.0000 0.2326-0.0000 ( 2419 PWs) bands (ev): -6.5474 -6.5474 -5.4350 -5.4350 2.2733 2.2733 3.0134 3.0134 3.2613 3.2613 3.5398 3.5398 3.6811 3.6811 3.9304 3.9304 5.3746 5.3746 6.7648 6.7648 7.2865 7.2865 7.3569 7.3569 7.4727 7.4727 7.6134 7.6134 8.7199 8.7199 8.8912 8.8912 9.2971 9.2971 9.8485 9.8485 k = 0.0000 0.2442-0.0000 ( 2419 PWs) bands (ev): -6.5194 -6.5194 -5.4407 -5.4407 2.3179 2.3179 2.9750 2.9750 3.2051 3.2051 3.5449 3.5449 3.6968 3.6968 3.9242 3.9242 5.4092 5.4092 6.7303 6.7303 7.2714 7.2714 7.3448 7.3448 7.4417 7.4417 7.5729 7.5729 8.7293 8.7293 8.8805 8.8805 9.2613 9.2613 9.8272 9.8272 k = 0.0000 0.2558-0.0000 ( 2411 PWs) bands (ev): -6.4906 -6.4906 -5.4471 -5.4471 2.3642 2.3642 2.9367 2.9367 3.1492 3.1492 3.5504 3.5504 3.7118 3.7118 3.9177 3.9177 5.4455 5.4455 6.6976 6.6976 7.2545 7.2545 7.3319 7.3319 7.4114 7.4114 7.5310 7.5310 8.7393 8.7393 8.8693 8.8693 9.2271 9.2271 9.8050 9.8050 k = 0.0000 0.2674-0.0000 ( 2415 PWs) bands (ev): -6.4609 -6.4609 -5.4543 -5.4543 2.4120 2.4120 2.8985 2.8985 3.0940 3.0940 3.5561 3.5561 3.7259 3.7259 3.9109 3.9109 5.4829 5.4829 6.6667 6.6667 7.2352 7.2352 7.3178 7.3178 7.3825 7.3825 7.4878 7.4878 8.7496 8.7496 8.8581 8.8581 9.1945 9.1945 9.7819 9.7819 k = 0.0000 0.2791-0.0000 ( 2415 PWs) bands (ev): -6.4305 -6.4305 -5.4624 -5.4624 2.4612 2.4612 2.8607 2.8607 3.0397 3.0397 3.5622 3.5622 3.7389 3.7389 3.9037 3.9037 5.5216 5.5216 6.6379 6.6379 7.2132 7.2132 7.3024 7.3024 7.3556 7.3556 7.4434 7.4434 8.7598 8.7598 8.8481 8.8481 9.1633 9.1633 9.7579 9.7579 k = 0.0000 0.2907-0.0000 ( 2411 PWs) bands (ev): -6.3995 -6.3995 -5.4714 -5.4714 2.5119 2.5119 2.8235 2.8235 2.9866 2.9866 3.5686 3.5686 3.7504 3.7504 3.8963 3.8963 5.5615 5.5615 6.6113 6.6113 7.1880 7.1880 7.2859 7.2859 7.3311 7.3311 7.3980 7.3980 8.7688 8.7688 8.8408 8.8408 9.1338 9.1338 9.7332 9.7332 k = 0.0000 0.3023-0.0000 ( 2407 PWs) bands (ev): -6.3678 -6.3678 -5.4813 -5.4813 2.5637 2.5637 2.7871 2.7871 2.9351 2.9351 3.5753 3.5753 3.7603 3.7603 3.8886 3.8886 5.6028 5.6028 6.5869 6.5869 7.1596 7.1596 7.2684 7.2684 7.3087 7.3087 7.3520 7.3520 8.7747 8.7747 8.8381 8.8381 9.1057 9.1057 9.7078 9.7078 k = 0.0000 0.3140-0.0000 ( 2411 PWs) bands (ev): -6.3355 -6.3355 -5.4922 -5.4922 2.6165 2.6165 2.7517 2.7517 2.8853 2.8853 3.5822 3.5822 3.7683 3.7683 3.8805 3.8805 5.6451 5.6451 6.5649 6.5649 7.1284 7.1284 7.2497 7.2497 7.2879 7.2879 7.3061 7.3061 8.7760 8.7760 8.8419 8.8419 9.0791 9.0791 9.6816 9.6816 k = 0.0000 0.3256-0.0000 ( 2411 PWs) bands (ev): -6.3029 -6.3029 -5.5041 -5.5041 2.6699 2.6699 2.7176 2.7176 2.8377 2.8377 3.5895 3.5895 3.7740 3.7740 3.8723 3.8723 5.6884 5.6884 6.5453 6.5453 7.0949 7.0949 7.2274 7.2274 7.2622 7.2622 7.2692 7.2692 8.7733 8.7733 8.8516 8.8516 9.0540 9.0540 9.6548 9.6548 k = 0.0000 0.3372-0.0000 ( 2411 PWs) bands (ev): -6.2699 -6.2699 -5.5171 -5.5171 2.6839 2.6839 2.7239 2.7239 2.7935 2.7935 3.5971 3.5971 3.7773 3.7773 3.8637 3.8637 5.7329 5.7329 6.5283 6.5283 7.0596 7.0596 7.1928 7.1928 7.2317 7.2317 7.2499 7.2499 8.7688 8.7688 8.8653 8.8653 9.0306 9.0306 9.6275 9.6275 k = 0.0000 0.3488-0.0000 ( 2411 PWs) bands (ev): -6.2365 -6.2365 -5.5312 -5.5312 2.6527 2.6527 2.7425 2.7425 2.7868 2.7868 3.6049 3.6049 3.7779 3.7779 3.8550 3.8550 5.7783 5.7783 6.5139 6.5139 7.0231 7.0231 7.1470 7.1470 7.2118 7.2118 7.2316 7.2316 8.7641 8.7641 8.8809 8.8809 9.0091 9.0091 9.5995 9.5995 k = 0.0000 0.3605-0.0000 ( 2409 PWs) bands (ev): -6.2030 -6.2030 -5.5464 -5.5464 2.6229 2.6229 2.7048 2.7048 2.8396 2.8396 3.6130 3.6130 3.7756 3.7756 3.8459 3.8459 5.8246 5.8246 6.5023 6.5023 6.9858 6.9858 7.0978 7.0978 7.1956 7.1956 7.2140 7.2140 8.7600 8.7600 8.8971 8.8971 8.9902 8.9902 9.5711 9.5711 k = 0.0000 0.3721-0.0000 ( 2405 PWs) bands (ev): -6.1694 -6.1694 -5.5628 -5.5628 2.5949 2.5949 2.6670 2.6670 2.8956 2.8956 3.6214 3.6214 3.7701 3.7701 3.8367 3.8367 5.8719 5.8719 6.4934 6.4934 6.9480 6.9480 7.0474 7.0474 7.1809 7.1809 7.1971 7.1971 8.7569 8.7569 8.9110 8.9110 8.9762 8.9762 9.5422 9.5422 k = 0.0000 0.3837-0.0000 ( 2409 PWs) bands (ev): -6.1358 -6.1358 -5.5803 -5.5803 2.5689 2.5689 2.6316 2.6316 2.9520 2.9520 3.6300 3.6300 3.7613 3.7613 3.8273 3.8273 5.9199 5.9199 6.4873 6.4873 6.9098 6.9098 6.9965 6.9965 7.1672 7.1672 7.1811 7.1811 8.7548 8.7548 8.9164 8.9164 8.9731 8.9731 9.5129 9.5129 k = 0.0000 0.3953-0.0000 ( 2411 PWs) bands (ev): -6.1022 -6.1022 -5.5990 -5.5990 2.5451 2.5451 2.5991 2.5991 3.0086 3.0086 3.6388 3.6388 3.7490 3.7490 3.8177 3.8177 5.9688 5.9688 6.4842 6.4842 6.8713 6.8713 6.9456 6.9456 7.1545 7.1545 7.1661 7.1661 8.7540 8.7540 8.9095 8.9095 8.9842 8.9842 9.4833 9.4833 k = 0.0000 0.4070-0.0000 ( 2411 PWs) bands (ev): -6.0688 -6.0688 -5.6188 -5.6188 2.5235 2.5235 2.5695 2.5695 3.0649 3.0649 3.6478 3.6478 3.7331 3.7331 3.8079 3.8079 6.0184 6.0184 6.4839 6.4839 6.8324 6.8324 6.8954 6.8954 7.1427 7.1427 7.1523 7.1523 8.7545 8.7545 8.8968 8.8968 9.0034 9.0034 9.4535 9.4535 k = 0.0000 0.4186-0.0000 ( 2415 PWs) bands (ev): -6.0357 -6.0357 -5.6399 -5.6399 2.5043 2.5043 2.5430 2.5430 3.1208 3.1208 3.6568 3.6568 3.7138 3.7138 3.7981 3.7981 6.0686 6.0686 6.4863 6.4863 6.7924 6.7924 6.8468 6.8468 7.1320 7.1320 7.1398 7.1398 8.7561 8.7561 8.8826 8.8826 9.0259 9.0259 9.4236 9.4236 k = 0.0000 0.4302-0.0000 ( 2419 PWs) bands (ev): -6.0028 -6.0028 -5.6620 -5.6620 2.4877 2.4877 2.5197 2.5197 3.1760 3.1760 3.6652 3.6652 3.6916 3.6916 3.7880 3.7880 6.1194 6.1194 6.4915 6.4915 6.7506 6.7506 6.8010 6.8010 7.1224 7.1224 7.1288 7.1288 8.7589 8.7589 8.8684 8.8684 9.0501 9.0501 9.3934 9.3934 k = 0.0000 0.4419-0.0000 ( 2419 PWs) bands (ev): -5.9704 -5.9704 -5.6853 -5.6853 2.4737 2.4737 2.4995 2.4995 3.2303 3.2303 3.6600 3.6600 3.6795 3.6795 3.7780 3.7780 6.1707 6.1707 6.4988 6.4988 6.7065 6.7065 6.7595 6.7595 7.1141 7.1141 7.1193 7.1193 8.7629 8.7629 8.8548 8.8548 9.0756 9.0756 9.3633 9.3633 k = 0.0000 0.4535-0.0000 ( 2419 PWs) bands (ev): -5.9384 -5.9384 -5.7096 -5.7096 2.4625 2.4625 2.4826 2.4826 3.2834 3.2834 3.6315 3.6315 3.6874 3.6874 3.7678 3.7678 6.2223 6.2223 6.5074 6.5074 6.6611 6.6611 6.7224 6.7224 7.1073 7.1073 7.1114 7.1114 8.7679 8.7679 8.8418 8.8418 9.1020 9.1020 9.3332 9.3332 k = 0.0000 0.4651-0.0000 ( 2407 PWs) bands (ev): -5.9071 -5.9071 -5.7350 -5.7350 2.4542 2.4542 2.4689 2.4689 3.3350 3.3350 3.5980 3.5980 3.6970 3.6970 3.7577 3.7577 6.2741 6.2741 6.5138 6.5138 6.6190 6.6190 6.6890 6.6890 7.1021 7.1021 7.1052 7.1052 8.7741 8.7741 8.8296 8.8296 9.1293 9.1293 9.3032 9.3032 k = 0.0000 0.4767-0.0000 ( 2411 PWs) bands (ev): -5.8764 -5.8764 -5.7615 -5.7615 2.4489 2.4489 2.4585 2.4585 3.3848 3.3848 3.5610 3.5610 3.7068 3.7068 3.7474 3.7474 6.3259 6.3259 6.5060 6.5060 6.5925 6.5925 6.6590 6.6590 7.0983 7.0983 7.1005 7.1005 8.7811 8.7811 8.8183 8.8183 9.1571 9.1571 9.2733 9.2733 k = 0.0000 0.4884-0.0000 ( 2409 PWs) bands (ev): -5.8464 -5.8464 -5.7889 -5.7889 2.4466 2.4466 2.4513 2.4513 3.4326 3.4326 3.5210 3.5210 3.7169 3.7169 3.7372 3.7372 6.3773 6.3773 6.4731 6.4731 6.5932 6.5932 6.6322 6.6322 7.0963 7.0963 7.0974 7.0974 8.7891 8.7891 8.8077 8.8077 9.1855 9.1855 9.2437 9.2437 k = 0.0000 0.5000-0.0000 ( 2410 PWs) bands (ev): -5.8172 -5.8172 -5.8172 -5.8172 2.4474 2.4474 2.4474 2.4474 3.4781 3.4781 3.4781 3.4781 3.7270 3.7270 3.7270 3.7270 6.4272 6.4272 6.4272 6.4272 6.6094 6.6094 6.6094 6.6094 7.0960 7.0960 7.0960 7.0960 8.7979 8.7979 8.7979 8.7979 9.2144 9.2144 9.2144 9.2144 k = 0.0000 0.5000-0.0000 ( 2410 PWs) bands (ev): -5.8172 -5.8172 -5.8172 -5.8172 2.4474 2.4474 2.4474 2.4474 3.4781 3.4781 3.4781 3.4781 3.7270 3.7270 3.7270 3.7270 6.4272 6.4272 6.4272 6.4272 6.6094 6.6094 6.6094 6.6094 7.0960 7.0960 7.0960 7.0960 8.7979 8.7979 8.7979 8.7979 9.2144 9.2144 9.2144 9.2144 k = 0.0116 0.5000-0.0000 ( 2408 PWs) bands (ev): -5.8169 -5.8169 -5.8166 -5.8166 2.4460 2.4460 2.4462 2.4462 3.4783 3.4783 3.4794 3.4794 3.7278 3.7278 3.7281 3.7281 6.4154 6.4154 6.4280 6.4280 6.6075 6.6075 6.6223 6.6223 7.0932 7.0932 7.0964 7.0964 8.7940 8.7940 8.7989 8.7989 9.2089 9.2089 9.2173 9.2173 k = 0.0233 0.5000-0.0000 ( 2404 PWs) bands (ev): -5.8156 -5.8156 -5.8152 -5.8152 2.4422 2.4422 2.4427 2.4427 3.4800 3.4800 3.4823 3.4823 3.7305 3.7305 3.7311 3.7311 6.3960 6.3960 6.4176 6.4176 6.6170 6.6170 6.6430 6.6430 7.0880 7.0880 7.0944 7.0944 8.7870 8.7870 8.7967 8.7967 9.2009 9.2009 9.2174 9.2174 k = 0.0349 0.5000-0.0000 ( 2408 PWs) bands (ev): -5.8135 -5.8135 -5.8128 -5.8128 2.4360 2.4360 2.4366 2.4366 3.4834 3.4834 3.4868 3.4868 3.7349 3.7349 3.7358 3.7358 6.3720 6.3720 6.3988 6.3988 6.6345 6.6345 6.6681 6.6681 7.0803 7.0803 7.0900 7.0900 8.7771 8.7771 8.7913 8.7913 9.1904 9.1904 9.2149 9.2149 k = 0.0465 0.5000-0.0000 ( 2404 PWs) bands (ev): -5.8105 -5.8105 -5.8096 -5.8096 2.4274 2.4274 2.4282 2.4282 3.4883 3.4883 3.4928 3.4928 3.7411 3.7411 3.7423 3.7423 6.3458 6.3458 6.3752 6.3752 6.6567 6.6567 6.6955 6.6955 7.0703 7.0703 7.0835 7.0835 8.7643 8.7643 8.7828 8.7828 9.1781 9.1781 9.2100 9.2100 k = 0.0581 0.5000-0.0000 ( 2408 PWs) bands (ev): -5.8066 -5.8066 -5.8055 -5.8055 2.4165 2.4165 2.4174 2.4174 3.4948 3.4948 3.5003 3.5003 3.7490 3.7490 3.7505 3.7505 6.3183 6.3183 6.3492 6.3492 6.6808 6.6808 6.7237 6.7237 7.0581 7.0581 7.0750 7.0750 8.7487 8.7487 8.7710 8.7710 9.1641 9.1641 9.2029 9.2029 k = 0.0698 0.5000-0.0000 ( 2402 PWs) bands (ev): -5.8019 -5.8019 -5.8006 -5.8006 2.4034 2.4034 2.4044 2.4044 3.5030 3.5030 3.5095 3.5095 3.7585 3.7585 3.7603 3.7603 6.2905 6.2905 6.3220 6.3220 6.7053 6.7053 6.7520 6.7520 7.0442 7.0442 7.0649 7.0649 8.7306 8.7306 8.7562 8.7562 9.1489 9.1489 9.1940 9.1940 k = 0.0814 0.5000-0.0000 ( 2402 PWs) bands (ev): -5.7963 -5.7963 -5.7949 -5.7949 2.3881 2.3881 2.3892 2.3892 3.5128 3.5128 3.5202 3.5202 3.7694 3.7694 3.7714 3.7714 6.2626 6.2626 6.2944 6.2944 6.7289 6.7289 6.7791 6.7791 7.0291 7.0291 7.0538 7.0538 8.7099 8.7099 8.7383 8.7383 9.1330 9.1330 9.1834 9.1834 k = 0.0930 0.5000-0.0000 ( 2400 PWs) bands (ev): -5.7900 -5.7900 -5.7883 -5.7883 2.3708 2.3708 2.3720 2.3720 3.5242 3.5242 3.5325 3.5325 3.7817 3.7817 3.7840 3.7840 6.2351 6.2351 6.2670 6.2670 6.7504 6.7504 6.8039 6.8039 7.0138 7.0138 7.0425 7.0425 8.6870 8.6870 8.7176 8.7176 9.1165 9.1165 9.1715 9.1715 k = 0.1047 0.5000-0.0000 ( 2400 PWs) bands (ev): -5.7828 -5.7828 -5.7810 -5.7810 2.3517 2.3517 2.3528 2.3528 3.5372 3.5372 3.5464 3.5464 3.7951 3.7951 3.7977 3.7977 6.2081 6.2081 6.2399 6.2399 6.7682 6.7682 6.8240 6.8240 7.0004 7.0004 7.0322 7.0322 8.6621 8.6621 8.6943 8.6943 9.0998 9.0998 9.1585 9.1585 k = 0.1163 0.5000-0.0000 ( 2404 PWs) bands (ev): -5.7749 -5.7749 -5.7729 -5.7729 2.3307 2.3307 2.3319 2.3319 3.5517 3.5517 3.5618 3.5618 3.8095 3.8095 3.8125 3.8125 6.1818 6.1818 6.2134 6.2134 6.7806 6.7806 6.8360 6.8360 6.9923 6.9923 7.0245 7.0245 8.6355 8.6355 8.6687 8.6687 9.0831 9.0831 9.1447 9.1447 k = 0.1279 0.5000-0.0000 ( 2416 PWs) bands (ev): -5.7663 -5.7663 -5.7641 -5.7641 2.3082 2.3082 2.3092 2.3092 3.5678 3.5678 3.5787 3.5787 3.8249 3.8249 3.8282 3.8282 6.1563 6.1563 6.1877 6.1877 6.7855 6.7855 6.8360 6.8360 6.9933 6.9933 7.0213 7.0213 8.6074 8.6074 8.6412 8.6412 9.0664 9.0664 9.1302 9.1302 k = 0.1395 0.5000-0.0000 ( 2412 PWs) bands (ev): -5.7570 -5.7570 -5.7547 -5.7547 2.2841 2.2841 2.2851 2.2851 3.5854 3.5854 3.5971 3.5971 3.8412 3.8412 3.8448 3.8448 6.1320 6.1320 6.1631 6.1631 6.7818 6.7818 6.8233 6.8233 7.0043 7.0043 7.0239 7.0239 8.5781 8.5781 8.6121 8.6121 9.0499 9.0499 9.1152 9.1152 k = 0.1512 0.5000-0.0000 ( 2408 PWs) bands (ev): -5.7471 -5.7471 -5.7446 -5.7446 2.2587 2.2587 2.2595 2.2595 3.6044 3.6044 3.6169 3.6169 3.8582 3.8582 3.8622 3.8622 6.1087 6.1087 6.1396 6.1396 6.7695 6.7695 6.8010 6.8010 7.0222 7.0222 7.0324 7.0324 8.5479 8.5479 8.5819 8.5819 9.0335 9.0335 9.0997 9.0997 k = 0.1628 0.5000-0.0000 ( 2408 PWs) bands (ev): -5.7366 -5.7366 -5.7339 -5.7339 2.2320 2.2320 2.2327 2.2327 3.6247 3.6247 3.6380 3.6380 3.8758 3.8758 3.8803 3.8803 6.0867 6.0867 6.1173 6.1173 6.7497 6.7497 6.7723 6.7723 7.0437 7.0437 7.0455 7.0455 8.5170 8.5170 8.5507 8.5507 9.0172 9.0172 9.0839 9.0839 k = 0.1744 0.5000-0.0000 ( 2404 PWs) bands (ev): -5.7255 -5.7255 -5.7227 -5.7227 2.2043 2.2043 2.2048 2.2048 3.6462 3.6462 3.6604 3.6604 3.8939 3.8939 3.8990 3.8990 6.0661 6.0661 6.0963 6.0963 6.7239 6.7239 6.7394 6.7394 7.0619 7.0619 7.0668 7.0668 8.4856 8.4856 8.5188 8.5188 9.0011 9.0011 9.0678 9.0678 k = 0.1860 0.5000-0.0000 ( 2404 PWs) bands (ev): -5.7140 -5.7140 -5.7111 -5.7111 2.1757 2.1757 2.1760 2.1760 3.6688 3.6688 3.6838 3.6838 3.9126 3.9126 3.9181 3.9181 6.0468 6.0468 6.0767 6.0767 6.6938 6.6938 6.7035 6.7035 7.0801 7.0801 7.0905 7.0905 8.4538 8.4538 8.4865 8.4865 8.9851 8.9851 9.0515 9.0515 k = 0.1977 0.5000-0.0000 ( 2404 PWs) bands (ev): -5.7020 -5.7020 -5.6990 -5.6990 2.1463 2.1463 2.1464 2.1464 3.6924 3.6924 3.7082 3.7082 3.9316 3.9316 3.9378 3.9378 6.0290 6.0290 6.0585 6.0585 6.6602 6.6602 6.6654 6.6654 7.0993 7.0993 7.1140 7.1140 8.4217 8.4217 8.4539 8.4539 8.9692 8.9692 9.0350 9.0350 k = 0.2093 0.5000-0.0000 ( 2404 PWs) bands (ev): -5.6896 -5.6896 -5.6865 -5.6865 2.1162 2.1162 2.1162 2.1162 3.7167 3.7167 3.7333 3.7333 3.9510 3.9510 3.9579 3.9579 6.0128 6.0128 6.0419 6.0419 6.6241 6.6241 6.6257 6.6257 7.1187 7.1187 7.1370 7.1370 8.3893 8.3893 8.4211 8.4211 8.9535 8.9535 9.0185 9.0185 k = 0.2209 0.5000-0.0000 ( 2404 PWs) bands (ev): -5.6769 -5.6769 -5.6737 -5.6737 2.0855 2.0855 2.0857 2.0857 3.7417 3.7417 3.7591 3.7591 3.9709 3.9709 3.9785 3.9785 5.9982 5.9982 6.0268 6.0268 6.5848 6.5848 6.5862 6.5862 7.1380 7.1380 7.1593 7.1593 8.3568 8.3568 8.3881 8.3881 8.9381 8.9381 9.0019 9.0019 k = 0.2326 0.5000-0.0000 ( 2400 PWs) bands (ev): -5.6639 -5.6639 -5.6607 -5.6607 2.0545 2.0545 2.0549 2.0549 3.7670 3.7670 3.7853 3.7853 3.9911 3.9911 3.9994 3.9994 5.9853 5.9853 6.0135 6.0135 6.5431 6.5431 6.5469 6.5469 7.1569 7.1569 7.1808 7.1808 8.3241 8.3241 8.3549 8.3549 8.9229 8.9229 8.9854 8.9854 k = 0.2442 0.5000-0.0000 ( 2404 PWs) bands (ev): -5.6508 -5.6508 -5.6475 -5.6475 2.0233 2.0233 2.0239 2.0239 3.7926 3.7926 3.8117 3.8117 4.0117 4.0117 4.0208 4.0208 5.9741 5.9741 6.0017 6.0017 6.5008 6.5008 6.5067 6.5067 7.1750 7.1750 7.2012 7.2012 8.2910 8.2910 8.3215 8.3215 8.9082 8.9082 8.9691 8.9691 k = 0.2558 0.5000-0.0000 ( 2404 PWs) bands (ev): -5.6375 -5.6375 -5.6342 -5.6342 1.9921 1.9921 1.9928 1.9928 3.8181 3.8181 3.8379 3.8379 4.0328 4.0328 4.0427 4.0427 5.9647 5.9647 5.9916 5.9916 6.4582 6.4582 6.4658 6.4658 7.1925 7.1925 7.2207 7.2207 8.2577 8.2577 8.2878 8.2878 8.8939 8.8939 8.9530 8.9530 k = 0.2674 0.5000-0.0000 ( 2408 PWs) bands (ev): -5.6242 -5.6242 -5.6209 -5.6209 1.9610 1.9610 1.9619 1.9619 3.8432 3.8432 3.8637 3.8637 4.0545 4.0545 4.0650 4.0650 5.9570 5.9570 5.9833 5.9833 6.4156 6.4156 6.4247 6.4247 7.2091 7.2091 7.2391 7.2391 8.2238 8.2238 8.2536 8.2536 8.8803 8.8803 8.9374 8.9374 k = 0.2791 0.5000-0.0000 ( 2402 PWs) bands (ev): -5.6108 -5.6108 -5.6076 -5.6076 1.9302 1.9302 1.9313 1.9313 3.8678 3.8678 3.8888 3.8888 4.0768 4.0768 4.0879 4.0879 5.9512 5.9512 5.9767 5.9767 6.3733 6.3733 6.3837 6.3837 7.2249 7.2249 7.2566 7.2566 8.1896 8.1896 8.2191 8.2191 8.8673 8.8673 8.9223 8.9223 k = 0.2907 0.5000-0.0000 ( 2406 PWs) bands (ev): -5.5976 -5.5976 -5.5944 -5.5944 1.8999 1.8999 1.9011 1.9011 3.8917 3.8917 3.9129 3.9129 4.0999 4.0999 4.1114 4.1114 5.9471 5.9471 5.9717 5.9717 6.3314 6.3314 6.3429 6.3429 7.2399 7.2399 7.2730 7.2730 8.1547 8.1547 8.1840 8.1840 8.8552 8.8552 8.9078 8.9078 k = 0.3023 0.5000-0.0000 ( 2406 PWs) bands (ev): -5.5845 -5.5845 -5.5813 -5.5813 1.8702 1.8702 1.8715 1.8715 3.9145 3.9145 3.9358 3.9358 4.1237 4.1237 4.1354 4.1354 5.9447 5.9447 5.9683 5.9683 6.2903 6.2903 6.3026 6.3026 7.2541 7.2541 7.2886 7.2886 8.1193 8.1193 8.1483 8.1483 8.8439 8.8439 8.8941 8.8941 k = 0.3140 0.5000-0.0000 ( 2402 PWs) bands (ev): -5.5717 -5.5717 -5.5686 -5.5686 1.8412 1.8412 1.8426 1.8426 3.9361 3.9361 3.9571 3.9571 4.1483 4.1483 4.1599 4.1599 5.9440 5.9440 5.9664 5.9664 6.2500 6.2500 6.2632 6.2632 7.2676 7.2676 7.3033 7.3033 8.0833 8.0833 8.1121 8.1121 8.8336 8.8336 8.8812 8.8812 k = 0.3256 0.5000-0.0000 ( 2398 PWs) bands (ev): -5.5591 -5.5591 -5.5561 -5.5561 1.8131 1.8131 1.8146 1.8146 3.9564 3.9564 3.9768 3.9768 4.1736 4.1736 4.1848 4.1848 5.9450 5.9450 5.9660 5.9660 6.2107 6.2107 6.2248 6.2248 7.2806 7.2806 7.3174 7.3174 8.0467 8.0467 8.0754 8.0754 8.8243 8.8243 8.8691 8.8691 k = 0.3372 0.5000-0.0000 ( 2398 PWs) bands (ev): -5.5470 -5.5470 -5.5440 -5.5440 1.7861 1.7861 1.7876 1.7876 3.9751 3.9751 3.9948 3.9948 4.1993 4.1993 4.2101 4.2101 5.9473 5.9473 5.9667 5.9667 6.1728 6.1728 6.1877 6.1877 7.2930 7.2930 7.3308 7.3308 8.0095 8.0095 8.0381 8.0381 8.8160 8.8160 8.8579 8.8579 k = 0.3488 0.5000-0.0000 ( 2396 PWs) bands (ev): -5.5353 -5.5353 -5.5325 -5.5325 1.7602 1.7602 1.7618 1.7618 3.9924 3.9924 4.0110 4.0110 4.2254 4.2254 4.2354 4.2354 5.9510 5.9510 5.9685 5.9685 6.1363 6.1363 6.1522 6.1522 7.3052 7.3052 7.3438 7.3438 7.9718 7.9718 8.0005 8.0005 8.8087 8.8087 8.8477 8.8477 k = 0.3605 0.5000-0.0000 ( 2396 PWs) bands (ev): -5.5241 -5.5241 -5.5214 -5.5214 1.7357 1.7357 1.7372 1.7372 4.0082 4.0082 4.0256 4.0256 4.2514 4.2514 4.2606 4.2606 5.9560 5.9560 5.9709 5.9709 6.1015 6.1015 6.1186 6.1186 7.3171 7.3171 7.3564 7.3564 7.9338 7.9338 7.9625 7.9625 8.8024 8.8024 8.8384 8.8384 k = 0.3721 0.5000-0.0000 ( 2392 PWs) bands (ev): -5.5135 -5.5135 -5.5110 -5.5110 1.7126 1.7126 1.7141 1.7141 4.0225 4.0225 4.0385 4.0385 4.2771 4.2771 4.2854 4.2854 5.9619 5.9619 5.9734 5.9734 6.0685 6.0685 6.0876 6.0876 7.3292 7.3292 7.3690 7.3690 7.8956 7.8956 7.9245 7.9245 8.7971 8.7971 8.8300 8.8300 k = 0.3837 0.5000-0.0000 ( 2398 PWs) bands (ev): -5.5035 -5.5035 -5.5012 -5.5012 1.6911 1.6911 1.6925 1.6925 4.0353 4.0353 4.0499 4.0499 4.3022 4.3022 4.3096 4.3096 5.9685 5.9685 5.9749 5.9749 6.0377 6.0377 6.0601 6.0601 7.3413 7.3413 7.3816 7.3816 7.8573 7.8573 7.8865 7.8865 8.7926 8.7926 8.8225 8.8225 k = 0.3953 0.5000-0.0000 ( 2398 PWs) bands (ev): -5.4943 -5.4943 -5.4922 -5.4922 1.6713 1.6713 1.6726 1.6726 4.0467 4.0467 4.0599 4.0599 4.3262 4.3262 4.3327 4.3327 5.9731 5.9731 5.9752 5.9752 6.0096 6.0096 6.0386 6.0386 7.3539 7.3539 7.3944 7.3944 7.8193 7.8193 7.8488 7.8488 8.7890 8.7890 8.8158 8.8158 k = 0.4070 0.5000-0.0000 ( 2406 PWs) bands (ev): -5.4859 -5.4859 -5.4840 -5.4840 1.6532 1.6532 1.6545 1.6545 4.0568 4.0568 4.0685 4.0685 4.3488 4.3488 4.3544 4.3544 5.9649 5.9649 5.9756 5.9756 5.9904 5.9904 6.0258 6.0258 7.3671 7.3671 7.4077 7.4077 7.7816 7.7816 7.8117 7.8117 8.7861 8.7861 8.8099 8.8099 k = 0.4186 0.5000-0.0000 ( 2414 PWs) bands (ev): -5.4783 -5.4783 -5.4766 -5.4766 1.6371 1.6371 1.6382 1.6382 4.0656 4.0656 4.0758 4.0758 4.3698 4.3698 4.3746 4.3746 5.9503 5.9503 5.9560 5.9560 5.9940 5.9940 6.0219 6.0219 7.3810 7.3810 7.4216 7.4216 7.7446 7.7446 7.7753 7.7753 8.7840 8.7840 8.8048 8.8048 k = 0.4302 0.5000-0.0000 ( 2422 PWs) bands (ev): -5.4716 -5.4716 -5.4701 -5.4701 1.6229 1.6229 1.6239 1.6239 4.0732 4.0732 4.0820 4.0820 4.3888 4.3888 4.3927 4.3927 5.9334 5.9334 5.9353 5.9353 6.0012 6.0012 6.0227 6.0227 7.3960 7.3960 7.4364 7.4364 7.7086 7.7086 7.7399 7.7399 8.7825 8.7825 8.8002 8.8002 k = 0.4419 0.5000-0.0000 ( 2410 PWs) bands (ev): -5.4659 -5.4659 -5.4646 -5.4646 1.6108 1.6108 1.6117 1.6117 4.0797 4.0797 4.0870 4.0870 4.4055 4.4055 4.4086 4.4086 5.9172 5.9172 5.9174 5.9174 6.0084 6.0084 6.0253 6.0253 7.4123 7.4123 7.4522 7.4522 7.6739 7.6739 7.7059 7.7059 8.7816 8.7816 8.7963 8.7963 k = 0.4535 0.5000-0.0000 ( 2410 PWs) bands (ev): -5.4611 -5.4611 -5.4600 -5.4600 1.6008 1.6008 1.6015 1.6015 4.0850 4.0850 4.0909 4.0909 4.4196 4.4196 4.4220 4.4220 5.9024 5.9024 5.9029 5.9029 6.0150 6.0150 6.0281 6.0281 7.4299 7.4299 7.4692 7.4692 7.6407 7.6407 7.6734 7.6734 8.7812 8.7812 8.7930 8.7930 k = 0.4651 0.5000-0.0000 ( 2406 PWs) bands (ev): -5.4572 -5.4572 -5.4565 -5.4565 1.5930 1.5930 1.5935 1.5935 4.0893 4.0893 4.0937 4.0937 4.4309 4.4309 4.4327 4.4327 5.8907 5.8907 5.8914 5.8914 6.0208 6.0208 6.0305 6.0305 7.4489 7.4489 7.4871 7.4871 7.6094 7.6094 7.6425 7.6425 8.7813 8.7813 8.7901 8.7901 k = 0.4767 0.5000-0.0000 ( 2412 PWs) bands (ev): -5.4545 -5.4545 -5.4540 -5.4540 1.5874 1.5874 1.5878 1.5878 4.0926 4.0926 4.0955 4.0955 4.4391 4.4391 4.4403 4.4403 5.8822 5.8822 5.8828 5.8828 6.0255 6.0255 6.0319 6.0319 7.4693 7.4693 7.5053 7.5053 7.5811 7.5811 7.6136 7.6136 8.7817 8.7817 8.7876 8.7876 k = 0.4884 0.5000-0.0000 ( 2412 PWs) bands (ev): -5.4528 -5.4528 -5.4525 -5.4525 1.5841 1.5841 1.5843 1.5843 4.0948 4.0948 4.0963 4.0963 4.4443 4.4443 4.4449 4.4449 5.8772 5.8772 5.8775 5.8775 6.0291 6.0291 6.0322 6.0322 7.4909 7.4909 7.5191 7.5191 7.5608 7.5608 7.5873 7.5873 8.7826 8.7826 8.7855 8.7855 k = 0.5000 0.5000-0.0000 ( 2412 PWs) bands (ev): -5.4521 -5.4521 -5.4521 -5.4521 1.5831 1.5831 1.5831 1.5831 4.0960 4.0960 4.0960 4.0960 4.4462 4.4462 4.4462 4.4462 5.8756 5.8756 5.8756 5.8756 6.0313 6.0313 6.0313 6.0313 7.5115 7.5115 7.5115 7.5115 7.5657 7.5657 7.5657 7.5657 8.7839 8.7839 8.7839 8.7839 k = 0.5000 0.5000-0.0000 ( 2412 PWs) bands (ev): -5.4521 -5.4521 -5.4521 -5.4521 1.5831 1.5831 1.5831 1.5831 4.0960 4.0960 4.0960 4.0960 4.4462 4.4462 4.4462 4.4462 5.8756 5.8756 5.8756 5.8756 6.0313 6.0313 6.0313 6.0313 7.5115 7.5115 7.5115 7.5115 7.5657 7.5657 7.5657 7.5657 8.7839 8.7839 8.7839 8.7839 k = 0.4918 0.4918-0.0000 ( 2412 PWs) bands (ev): -5.4532 -5.4532 -5.4520 -5.4520 1.5840 1.5840 1.5843 1.5843 4.0948 4.0948 4.0963 4.0963 4.4427 4.4427 4.4464 4.4464 5.8767 5.8767 5.8780 5.8780 6.0290 6.0290 6.0324 6.0324 7.4889 7.4889 7.5245 7.5245 7.5556 7.5556 7.5891 7.5891 8.7826 8.7826 8.7856 8.7856 k = 0.4836 0.4836-0.0000 ( 2412 PWs) bands (ev): -5.4565 -5.4565 -5.4519 -5.4519 1.5870 1.5870 1.5881 1.5881 4.0925 4.0925 4.0957 4.0957 4.4325 4.4325 4.4470 4.4470 5.8799 5.8799 5.8850 5.8850 6.0248 6.0248 6.0327 6.0327 7.4608 7.4608 7.5304 7.5304 7.5567 7.5567 7.6214 7.6214 8.7817 8.7817 8.7876 8.7876 k = 0.4754 0.4754-0.0000 ( 2410 PWs) bands (ev): -5.4621 -5.4621 -5.4516 -5.4516 1.5920 1.5920 1.5944 1.5944 4.0889 4.0889 4.0943 4.0943 4.4156 4.4156 4.4479 4.4479 5.8851 5.8851 5.8965 5.8965 6.0187 6.0187 6.0326 6.0326 7.4314 7.4314 7.5322 7.5322 7.5662 7.5662 7.6580 7.6580 8.7810 8.7810 8.7902 8.7902 k = 0.4672 0.4672-0.0000 ( 2404 PWs) bands (ev): -5.4697 -5.4697 -5.4513 -5.4513 1.5990 1.5990 1.6033 1.6033 4.0843 4.0843 4.0923 4.0923 4.3925 4.3925 4.4490 4.4490 5.8926 5.8926 5.9120 5.9120 6.0106 6.0106 6.0325 6.0325 7.4026 7.4026 7.5319 7.5319 7.5823 7.5823 7.6971 7.6971 8.7805 8.7805 8.7933 8.7933 k = 0.4590 0.4590-0.0000 ( 2412 PWs) bands (ev): -5.4796 -5.4796 -5.4508 -5.4508 1.6080 1.6080 1.6146 1.6146 4.0786 4.0786 4.0896 4.0896 4.3635 4.3635 4.4501 4.4501 5.9022 5.9022 5.9309 5.9309 6.0013 6.0013 6.0321 6.0321 7.3747 7.3747 7.5305 7.5305 7.6032 7.6032 7.7377 7.7377 8.7802 8.7802 8.7969 8.7969 k = 0.4508 0.4508-0.0000 ( 2414 PWs) bands (ev): -5.4915 -5.4915 -5.4503 -5.4503 1.6189 1.6189 1.6284 1.6284 4.0720 4.0720 4.0862 4.0862 4.3292 4.3292 4.4509 4.4509 5.9140 5.9140 5.9515 5.9515 5.9920 5.9920 6.0321 6.0321 7.3483 7.3483 7.5284 7.5284 7.6284 7.6284 7.7799 7.7799 8.7801 8.7801 8.8010 8.8010 k = 0.4426 0.4426-0.0000 ( 2414 PWs) bands (ev): -5.5054 -5.5054 -5.4497 -5.4497 1.6318 1.6318 1.6447 1.6447 4.0645 4.0645 4.0822 4.0822 4.2900 4.2900 4.4513 4.4513 5.9277 5.9277 5.9653 5.9653 5.9900 5.9900 6.0339 6.0339 7.3235 7.3235 7.5260 7.5260 7.6572 7.6572 7.8235 7.8235 8.7801 8.7801 8.8057 8.8057 k = 0.4344 0.4344-0.0000 ( 2414 PWs) bands (ev): -5.5214 -5.5214 -5.4490 -5.4490 1.6465 1.6465 1.6634 1.6634 4.0563 4.0563 4.0775 4.0775 4.2464 4.2464 4.4510 4.4510 5.9425 5.9425 5.9608 5.9608 6.0024 6.0024 6.0424 6.0424 7.3003 7.3003 7.5232 7.5232 7.6895 7.6895 7.8682 7.8682 8.7802 8.7802 8.8110 8.8110 k = 0.4262 0.4262-0.0000 ( 2414 PWs) bands (ev): -5.5392 -5.5392 -5.4482 -5.4482 1.6632 1.6632 1.6845 1.6845 4.0475 4.0475 4.0722 4.0722 4.1990 4.1990 4.4497 4.4497 5.9468 5.9468 5.9628 5.9628 6.0091 6.0091 6.0645 6.0645 7.2789 7.2789 7.5200 7.5200 7.7247 7.7247 7.9140 7.9140 8.7804 8.7804 8.8168 8.8168 k = 0.4180 0.4180-0.0000 ( 2404 PWs) bands (ev): -5.5589 -5.5589 -5.4473 -5.4473 1.6818 1.6818 1.7081 1.7081 4.0380 4.0380 4.0662 4.0662 4.1486 4.1486 4.4473 4.4473 5.9370 5.9370 5.9790 5.9790 6.0108 6.0108 6.0961 6.0961 7.2594 7.2594 7.5167 7.5167 7.7627 7.7627 7.9609 7.9609 8.7806 8.7806 8.8233 8.8233 k = 0.4098 0.4098-0.0000 ( 2404 PWs) bands (ev): -5.5804 -5.5804 -5.4464 -5.4464 1.7021 1.7021 1.7340 1.7340 4.0276 4.0276 4.0590 4.0590 4.0961 4.0961 4.4435 4.4435 5.9271 5.9271 5.9898 5.9898 6.0174 6.0174 6.1321 6.1321 7.2417 7.2417 7.5129 7.5129 7.8028 7.8028 8.0086 8.0086 8.7810 8.7810 8.8302 8.8302 k = 0.4016 0.4016-0.0000 ( 2404 PWs) bands (ev): -5.6035 -5.6035 -5.4453 -5.4453 1.7243 1.7243 1.7622 1.7622 4.0129 4.0129 4.0409 4.0409 4.0555 4.0555 4.4381 4.4381 5.9186 5.9186 5.9888 5.9888 6.0360 6.0360 6.1709 6.1709 7.2259 7.2259 7.5089 7.5089 7.8449 7.8449 8.0573 8.0573 8.7812 8.7812 8.8378 8.8378 k = 0.3934 0.3934-0.0000 ( 2408 PWs) bands (ev): -5.6282 -5.6282 -5.4443 -5.4443 1.7483 1.7483 1.7926 1.7926 3.9715 3.9715 4.0157 4.0157 4.0457 4.0457 4.4310 4.4310 5.9118 5.9118 5.9824 5.9824 6.0603 6.0603 6.2117 6.2117 7.2120 7.2120 7.5048 7.5048 7.8887 7.8887 8.1067 8.1067 8.7815 8.7815 8.8458 8.8458 k = 0.3852 0.3852-0.0000 ( 2412 PWs) bands (ev): -5.6544 -5.6544 -5.4431 -5.4431 1.7740 1.7740 1.8253 1.8253 3.9132 3.9132 4.0037 4.0037 4.0370 4.0370 4.4219 4.4219 5.9072 5.9072 5.9736 5.9736 6.0875 6.0875 6.2541 6.2541 7.2001 7.2001 7.5004 7.5004 7.9338 7.9338 8.1570 8.1570 8.7817 8.7817 8.8545 8.8545 k = 0.3770 0.3770-0.0000 ( 2412 PWs) bands (ev): -5.6819 -5.6819 -5.4419 -5.4419 1.8013 1.8013 1.8602 1.8602 3.8515 3.8515 3.9935 3.9935 4.0278 4.0278 4.4109 4.4109 5.9050 5.9050 5.9631 5.9631 6.1169 6.1169 6.2978 6.2978 7.1902 7.1902 7.4959 7.4959 7.9803 7.9803 8.2080 8.2080 8.7819 8.7819 8.8636 8.8636 k = 0.3689 0.3689-0.0000 ( 2410 PWs) bands (ev): -5.7108 -5.7108 -5.4407 -5.4407 1.8304 1.8304 1.8972 1.8972 3.7880 3.7880 3.9839 3.9839 4.0181 4.0181 4.3978 4.3978 5.9052 5.9052 5.9515 5.9515 6.1481 6.1481 6.3425 6.3425 7.1822 7.1822 7.4913 7.4913 8.0277 8.0277 8.2596 8.2596 8.7821 8.7821 8.8734 8.8734 k = 0.3607 0.3607-0.0000 ( 2412 PWs) bands (ev): -5.7408 -5.7408 -5.4394 -5.4394 1.8610 1.8610 1.9363 1.9363 3.7232 3.7232 3.9746 3.9746 4.0077 4.0077 4.3826 4.3826 5.9068 5.9068 5.9398 5.9398 6.1811 6.1811 6.3881 6.3881 7.1762 7.1762 7.4867 7.4867 8.0758 8.0758 8.3118 8.3118 8.7822 8.7822 8.8837 8.8837 k = 0.3525 0.3525-0.0000 ( 2416 PWs) bands (ev): -5.7718 -5.7718 -5.4381 -5.4381 1.8931 1.8931 1.9774 1.9774 3.6576 3.6576 3.9655 3.9655 3.9969 3.9969 4.3655 4.3655 5.9059 5.9059 5.9323 5.9323 6.2157 6.2157 6.4342 6.4342 7.1722 7.1722 7.4820 7.4820 8.1245 8.1245 8.3645 8.3645 8.7823 8.7823 8.8947 8.8947 k = 0.3443 0.3443-0.0000 ( 2416 PWs) bands (ev): -5.8039 -5.8039 -5.4368 -5.4368 1.9268 1.9268 2.0204 2.0204 3.5913 3.5913 3.9568 3.9568 3.9855 3.9855 4.3464 4.3464 5.8956 5.8956 5.9359 5.9359 6.2519 6.2519 6.4807 6.4807 7.1702 7.1702 7.4775 7.4775 8.1736 8.1736 8.4177 8.4177 8.7822 8.7822 8.9062 8.9062 k = 0.3361 0.3361-0.0000 ( 2424 PWs) bands (ev): -5.8367 -5.8367 -5.4354 -5.4354 1.9619 1.9619 2.0653 2.0653 3.5246 3.5246 3.9483 3.9483 3.9737 3.9737 4.3254 4.3254 5.8793 5.8793 5.9474 5.9474 6.2894 6.2894 6.5275 6.5275 7.1700 7.1700 7.4731 7.4731 8.2228 8.2228 8.4712 8.4712 8.7821 8.7821 8.9185 8.9185 k = 0.3279 0.3279-0.0000 ( 2424 PWs) bands (ev): -5.8704 -5.8704 -5.4340 -5.4340 1.9984 1.9984 2.1121 2.1121 3.4577 3.4577 3.9401 3.9401 3.9616 3.9616 4.3028 4.3028 5.8604 5.8604 5.9633 5.9633 6.3283 6.3283 6.5741 6.5741 7.1719 7.1719 7.4688 7.4688 8.2722 8.2722 8.5252 8.5252 8.7819 8.7819 8.9315 8.9315 k = 0.3197 0.3197-0.0000 ( 2426 PWs) bands (ev): -5.9046 -5.9046 -5.4327 -5.4327 2.0362 2.0362 2.1606 2.1606 3.3908 3.3908 3.9318 3.9318 3.9495 3.9495 4.2786 4.2786 5.8398 5.8398 5.9827 5.9827 6.3686 6.3686 6.6205 6.6205 7.1756 7.1756 7.4647 7.4647 8.3214 8.3214 8.5795 8.5795 8.7817 8.7817 8.9451 8.9451 k = 0.3115 0.3115-0.0000 ( 2426 PWs) bands (ev): -5.9394 -5.9394 -5.4313 -5.4313 2.0754 2.0754 2.2107 2.2107 3.3240 3.3240 3.9229 3.9229 3.9380 3.9380 4.2532 4.2532 5.8179 5.8179 6.0054 6.0054 6.4098 6.4098 6.6663 6.6663 7.1811 7.1811 7.4611 7.4611 8.3704 8.3704 8.6339 8.6339 8.7813 8.7813 8.9596 8.9596 k = 0.3033 0.3033-0.0000 ( 2422 PWs) bands (ev): -5.9746 -5.9746 -5.4299 -5.4299 2.1157 2.1157 2.2624 2.2624 3.2575 3.2575 3.9123 3.9123 3.9283 3.9283 4.2266 4.2266 5.7947 5.7947 6.0313 6.0313 6.4519 6.4519 6.7116 6.7116 7.1885 7.1885 7.4580 7.4580 8.4189 8.4189 8.6884 8.6884 8.7811 8.7811 8.9749 8.9749 k = 0.2951 0.2951-0.0000 ( 2427 PWs) bands (ev): -6.0101 -6.0101 -5.4286 -5.4286 2.1571 2.1571 2.3156 2.3156 3.1915 3.1915 3.8999 3.8999 3.9204 3.9204 4.1991 4.1991 5.7704 5.7704 6.0599 6.0599 6.4947 6.4947 6.7560 6.7560 7.1976 7.1976 7.4554 7.4554 8.4666 8.4666 8.7422 8.7422 8.7814 8.7814 8.9911 8.9911 k = 0.2869 0.2869-0.0000 ( 2427 PWs) bands (ev): -6.0458 -6.0458 -5.4272 -5.4272 2.1995 2.1995 2.3701 2.3701 3.1260 3.1260 3.8860 3.8860 3.9141 3.9141 4.1709 4.1709 5.7452 5.7452 6.0914 6.0914 6.5380 6.5380 6.7995 6.7995 7.2084 7.2084 7.4535 7.4535 8.5135 8.5135 8.7763 8.7763 8.8014 8.8014 9.0083 9.0083 k = 0.2787 0.2787-0.0000 ( 2427 PWs) bands (ev): -6.0817 -6.0817 -5.4259 -5.4259 2.2429 2.2429 2.4260 2.4260 3.0614 3.0614 3.8714 3.8714 3.9086 3.9086 4.1423 4.1423 5.7192 5.7192 6.1255 6.1255 6.5816 6.5816 6.8418 6.8418 7.2208 7.2208 7.4525 7.4525 8.5592 8.5592 8.7778 8.7778 8.8541 8.8541 9.0265 9.0266 k = 0.2705 0.2705-0.0000 ( 2429 PWs) bands (ev): -6.1175 -6.1175 -5.4246 -5.4246 2.2872 2.2872 2.4829 2.4829 2.9976 2.9976 3.8563 3.8563 3.9037 3.9037 4.1134 4.1134 5.6924 5.6924 6.1622 6.1622 6.6253 6.6253 6.8828 6.8828 7.2347 7.2347 7.4524 7.4524 8.6032 8.6032 8.7780 8.7780 8.9082 8.9082 9.0459 9.0459 k = 0.2623 0.2623-0.0000 ( 2429 PWs) bands (ev): -6.1533 -6.1533 -5.4233 -5.4233 2.3322 2.3322 2.5409 2.5409 2.9349 2.9349 3.8408 3.8408 3.8991 3.8991 4.0846 4.0846 5.6651 5.6651 6.2012 6.2012 6.6688 6.6688 6.9224 6.9224 7.2500 7.2500 7.4536 7.4536 8.6449 8.6449 8.7789 8.7789 8.9622 8.9622 9.0665 9.0665 k = 0.2541 0.2541-0.0000 ( 2425 PWs) bands (ev): -6.1889 -6.1889 -5.4221 -5.4221 2.3777 2.3777 2.5998 2.5998 2.8736 2.8736 3.8250 3.8250 3.8946 3.8946 4.0562 4.0562 5.6373 5.6373 6.2426 6.2426 6.7118 6.7118 6.9604 6.9604 7.2666 7.2666 7.4562 7.4562 8.6827 8.6827 8.7819 8.7819 9.0155 9.0155 9.0887 9.0887 k = 0.2459 0.2459-0.0000 ( 2423 PWs) bands (ev): -6.2242 -6.2242 -5.4209 -5.4209 2.4236 2.4236 2.6591 2.6591 2.8140 2.8140 3.8091 3.8091 3.8899 3.8899 4.0287 4.0287 5.6092 5.6092 6.2861 6.2861 6.7541 6.7541 6.9969 6.9969 7.2845 7.2845 7.4605 7.4605 8.7132 8.7132 8.7902 8.7902 9.0672 9.0672 9.1133 9.1133 k = 0.2377 0.2377-0.0000 ( 2427 PWs) bands (ev): -6.2592 -6.2592 -5.4197 -5.4197 2.4693 2.4693 2.7162 2.7162 2.7594 2.7594 3.7931 3.7931 3.8843 3.8843 4.0028 4.0028 5.5807 5.5807 6.3316 6.3316 6.7951 6.7951 7.0316 7.0316 7.3033 7.3033 7.4666 7.4666 8.7317 8.7317 8.8083 8.8083 9.1138 9.1138 9.1437 9.1437 k = 0.2295 0.2295-0.0000 ( 2423 PWs) bands (ev): -6.2938 -6.2938 -5.4186 -5.4186 2.5134 2.5134 2.6980 2.6980 2.7841 2.7841 3.7771 3.7771 3.8769 3.8769 3.9795 3.9795 5.5521 5.5521 6.3791 6.3791 6.8343 6.8343 7.0646 7.0646 7.3233 7.3233 7.4750 7.4750 8.7393 8.7393 8.8352 8.8352 9.1491 9.1491 9.1862 9.1862 k = 0.2213 0.2213-0.0000 ( 2417 PWs) bands (ev): -6.3279 -6.3279 -5.4175 -5.4175 2.5497 2.5497 2.6540 2.6540 2.8444 2.8444 3.7610 3.7610 3.8664 3.8664 3.9602 3.9602 5.5234 5.5234 6.4286 6.4286 6.8717 6.8717 7.0959 7.0959 7.3442 7.3442 7.4857 7.4857 8.7409 8.7409 8.8653 8.8653 9.1782 9.1782 9.2354 9.2354 k = 0.2131 0.2131-0.0000 ( 2413 PWs) bands (ev): -6.3613 -6.3613 -5.4165 -5.4165 2.5500 2.5500 2.6469 2.6469 2.9059 2.9059 3.7451 3.7451 3.8517 3.8517 3.9462 3.9462 5.4947 5.4947 6.4798 6.4798 6.9065 6.9065 7.1254 7.1254 7.3659 7.3659 7.4991 7.4991 8.7399 8.7399 8.8953 8.8953 9.2065 9.2065 9.2859 9.2859 k = 0.2049 0.2049-0.0000 ( 2413 PWs) bands (ev): -6.3941 -6.3941 -5.4155 -5.4155 2.5104 2.5104 2.6813 2.6813 2.9677 2.9677 3.7293 3.7293 3.8329 3.8329 3.9373 3.9373 5.4661 5.4661 6.5327 6.5327 6.9385 6.9385 7.1532 7.1532 7.3884 7.3884 7.5153 7.5153 8.7374 8.7374 8.9235 8.9235 9.2354 9.2354 9.3362 9.3362 k = 0.1967 0.1967-0.0000 ( 2411 PWs) bands (ev): -6.4262 -6.4262 -5.4145 -5.4145 2.4622 2.4622 2.7257 2.7257 3.0295 3.0295 3.7136 3.7136 3.8112 3.8112 3.9324 3.9324 5.4376 5.4376 6.5873 6.5873 6.9674 6.9674 7.1792 7.1792 7.4118 7.4118 7.5343 7.5343 8.7342 8.7342 8.9493 8.9493 9.2653 9.2653 9.3858 9.3858 k = 0.1885 0.1885-0.0000 ( 2407 PWs) bands (ev): -6.4575 -6.4575 -5.4137 -5.4137 2.4134 2.4134 2.7724 2.7724 3.0910 3.0910 3.6981 3.6981 3.7880 3.7880 3.9302 3.9302 5.4095 5.4095 6.6434 6.6434 6.9932 6.9932 7.2034 7.2034 7.4358 7.4358 7.5559 7.5559 8.7303 8.7303 8.9720 8.9720 9.2961 9.2961 9.4345 9.4345 k = 0.1803 0.1803-0.0000 ( 2411 PWs) bands (ev): -6.4879 -6.4879 -5.4128 -5.4128 2.3654 2.3654 2.8198 2.8198 3.1522 3.1522 3.6829 3.6829 3.7641 3.7641 3.9299 3.9299 5.3816 5.3816 6.7009 6.7009 7.0159 7.0159 7.2260 7.2260 7.4604 7.4604 7.5801 7.5801 8.7261 8.7261 8.9913 8.9913 9.3280 9.3280 9.4822 9.4822 k = 0.1721 0.1721-0.0000 ( 2415 PWs) bands (ev): -6.5173 -6.5173 -5.4121 -5.4121 2.3188 2.3188 2.8672 2.8672 3.2129 3.2129 3.6680 3.6680 3.7401 3.7401 3.9308 3.9308 5.3542 5.3542 6.7597 6.7597 7.0355 7.0355 7.2467 7.2467 7.4854 7.4854 7.6065 7.6065 8.7215 8.7215 9.0068 9.0068 9.3610 9.3610 9.5287 9.5287 k = 0.1639 0.1639-0.0000 ( 2425 PWs) bands (ev): -6.5458 -6.5458 -5.4114 -5.4114 2.2737 2.2737 2.9143 2.9143 3.2727 3.2727 3.6535 3.6535 3.7164 3.7164 3.9326 3.9326 5.3274 5.3274 6.8198 6.8198 7.0523 7.0523 7.2658 7.2658 7.5109 7.5109 7.6346 7.6346 8.7167 8.7167 9.0182 9.0182 9.3949 9.3949 9.5739 9.5739 k = 0.1557 0.1557-0.0000 ( 2425 PWs) bands (ev): -6.5733 -6.5733 -5.4107 -5.4107 2.2305 2.2305 2.9609 2.9609 3.3316 3.3316 3.6394 3.6394 3.6933 3.6933 3.9351 3.9351 5.3012 5.3012 6.8812 6.8812 7.0668 7.0668 7.2833 7.2833 7.5366 7.5366 7.6643 7.6643 8.7118 8.7118 9.0254 9.0254 9.4299 9.4299 9.6177 9.6177 k = 0.1475 0.1475-0.0000 ( 2421 PWs) bands (ev): -6.5996 -6.5996 -5.4101 -5.4101 2.1892 2.1892 3.0068 3.0068 3.3893 3.3893 3.6257 3.6257 3.6710 3.6710 3.9381 3.9381 5.2758 5.2758 6.9435 6.9435 7.0793 7.0793 7.2992 7.2992 7.5623 7.5623 7.6948 7.6948 8.7068 8.7068 9.0281 9.0281 9.4659 9.4659 9.6600 9.6600 k = 0.1393 0.1393-0.0000 ( 2429 PWs) bands (ev): -6.6248 -6.6248 -5.4095 -5.4095 2.1497 2.1497 3.0517 3.0517 3.4456 3.4456 3.6125 3.6125 3.6494 3.6494 3.9414 3.9414 5.2510 5.2510 7.0065 7.0065 7.0902 7.0902 7.3137 7.3137 7.5878 7.5878 7.7257 7.7257 8.7018 8.7018 9.0260 9.0260 9.5028 9.5028 9.7007 9.7007 k = 0.1311 0.1311-0.0000 ( 2429 PWs) bands (ev): -6.6488 -6.6488 -5.4090 -5.4090 2.1123 2.1123 3.0955 3.0955 3.5003 3.5003 3.5999 3.5999 3.6289 3.6289 3.9451 3.9451 5.2271 5.2271 7.0681 7.0681 7.1019 7.1019 7.3270 7.3270 7.6128 7.6128 7.7567 7.7567 8.6969 8.6969 9.0192 9.0192 9.5405 9.5405 9.7397 9.7397 k = 0.1230 0.1230-0.0000 ( 2427 PWs) bands (ev): -6.6716 -6.6716 -5.4085 -5.4085 2.0769 2.0769 3.1380 3.1380 3.5530 3.5530 3.5880 3.5880 3.6095 3.6095 3.9490 3.9490 5.2042 5.2042 7.1019 7.1019 7.1406 7.1406 7.3395 7.3395 7.6373 7.6373 7.7872 7.7872 8.6922 8.6922 9.0074 9.0074 9.5791 9.5791 9.7769 9.7769 k = 0.1148 0.1148-0.0000 ( 2417 PWs) bands (ev): -6.6930 -6.6930 -5.4080 -5.4080 2.0437 2.0437 3.1791 3.1791 3.5757 3.5757 3.5912 3.5912 3.6047 3.6047 3.9530 3.9530 5.1824 5.1824 7.1109 7.1109 7.2030 7.2030 7.3517 7.3517 7.6612 7.6612 7.8168 7.8168 8.6878 8.6878 8.9908 8.9908 9.6183 9.6183 9.8122 9.8122 k = 0.1066 0.1066-0.0000 ( 2421 PWs) bands (ev): -6.7132 -6.7132 -5.4076 -5.4076 2.0125 2.0125 3.2184 3.2184 3.5647 3.5647 3.5743 3.5743 3.6530 3.6530 3.9570 3.9570 5.1614 5.1614 7.1174 7.1174 7.2649 7.2649 7.3655 7.3655 7.6839 7.6839 7.8451 7.8451 8.6837 8.6837 8.9694 8.9694 9.6581 9.6581 9.8454 9.8454 k = 0.0984 0.0984-0.0000 ( 2429 PWs) bands (ev): -6.7320 -6.7320 -5.4073 -5.4073 1.9836 1.9836 3.2559 3.2559 3.5531 3.5531 3.5596 3.5596 3.6990 3.6990 3.9610 3.9610 5.1414 5.1414 7.1230 7.1230 7.3182 7.3182 7.3875 7.3875 7.7058 7.7058 7.8719 7.8719 8.6798 8.6798 8.9433 8.9433 9.6984 9.6984 9.8765 9.8765 k = 0.0902 0.0902-0.0000 ( 2423 PWs) bands (ev): -6.7495 -6.7495 -5.4069 -5.4069 1.9568 1.9568 3.2913 3.2913 3.5403 3.5403 3.5481 3.5481 3.7423 3.7423 3.9649 3.9649 5.1228 5.1228 7.1280 7.1280 7.3489 7.3489 7.4317 7.4317 7.7266 7.7266 7.8968 7.8968 8.6764 8.6764 8.9129 8.9129 9.7390 9.7390 9.9055 9.9055 k = 0.0820 0.0820-0.0000 ( 2427 PWs) bands (ev): -6.7655 -6.7655 -5.4066 -5.4066 1.9323 1.9323 3.3244 3.3244 3.5272 3.5272 3.5388 3.5388 3.7828 3.7828 3.9688 3.9688 5.1055 5.1055 7.1324 7.1324 7.3628 7.3628 7.4917 7.4917 7.7460 7.7460 7.9197 7.9197 8.6734 8.6734 8.8784 8.8784 9.7796 9.7796 9.9322 9.9322 k = 0.0738 0.0738-0.0000 ( 2435 PWs) bands (ev): -6.7800 -6.7800 -5.4064 -5.4064 1.9100 1.9100 3.3551 3.3551 3.5149 3.5149 3.5305 3.5305 3.8200 3.8200 3.9724 3.9724 5.0895 5.0895 7.1364 7.1364 7.3710 7.3710 7.5563 7.5563 7.7642 7.7642 7.9403 7.9403 8.6705 8.6705 8.8404 8.8404 9.8200 9.8200 9.9566 9.9566 k = 0.0656 0.0656-0.0000 ( 2437 PWs) bands (ev): -6.7931 -6.7931 -5.4062 -5.4062 1.8900 1.8900 3.3831 3.3831 3.5038 3.5038 3.5233 3.5233 3.8539 3.8539 3.9759 3.9759 5.0748 5.0748 7.1401 7.1401 7.3769 7.3769 7.6217 7.6217 7.7812 7.7812 7.9588 7.9588 8.6676 8.6676 8.7998 8.7998 9.8598 9.8598 9.9786 9.9786 k = 0.0574 0.0574-0.0000 ( 2437 PWs) bands (ev): -6.8047 -6.8047 -5.4060 -5.4060 1.8723 1.8723 3.4083 3.4083 3.4939 3.4939 3.5170 3.5170 3.8842 3.8842 3.9793 3.9793 5.0617 5.0617 7.1433 7.1433 7.3814 7.3814 7.6860 7.6860 7.7974 7.7974 7.9750 7.9750 8.6635 8.6635 8.7580 8.7580 9.8985 9.8985 9.9981 9.9981 k = 0.0492 0.0492-0.0000 ( 2441 PWs) bands (ev): -6.8148 -6.8148 -5.4058 -5.4058 1.8570 1.8570 3.4304 3.4304 3.4852 3.4852 3.5115 3.5115 3.9106 3.9106 3.9824 3.9824 5.0502 5.0502 7.1461 7.1461 7.3851 7.3851 7.7466 7.7466 7.8141 7.8141 7.9891 7.9891 8.6550 8.6550 8.7192 8.7192 9.9355 9.9355 10.0151 10.0151 k = 0.0410 0.0410-0.0000 ( 2441 PWs) bands (ev): -6.8234 -6.8234 -5.4057 -5.4057 1.8439 1.8439 3.4491 3.4491 3.4781 3.4781 3.5070 3.5070 3.9329 3.9329 3.9854 3.9854 5.0403 5.0403 7.1486 7.1486 7.3879 7.3879 7.7942 7.7942 7.8393 7.8393 8.0013 8.0013 8.6331 8.6331 8.6934 8.6934 9.9698 9.9698 10.0296 10.0296 k = 0.0328 0.0328-0.0000 ( 2441 PWs) bands (ev): -6.8305 -6.8305 -5.4056 -5.4056 1.8333 1.8333 3.4634 3.4634 3.4733 3.4733 3.5035 3.5035 3.9508 3.9508 3.9885 3.9885 5.0321 5.0321 7.1507 7.1507 7.3901 7.3901 7.8167 7.8167 7.8832 7.8832 8.0120 8.0120 8.5963 8.5963 8.6833 8.6833 10.0005 10.0005 10.0416 10.0416 k = 0.0246 0.0246-0.0000 ( 2437 PWs) bands (ev): -6.8359 -6.8359 -5.4055 -5.4055 1.8250 1.8250 3.4656 3.4656 3.4780 3.4780 3.5013 3.5013 3.9639 3.9639 3.9919 3.9919 5.0259 5.0259 7.1523 7.1523 7.3918 7.3918 7.8275 7.8275 7.9296 7.9296 8.0221 8.0221 8.5563 8.5563 8.6798 8.6798 10.0264 10.0264 10.0509 10.0509 k = 0.0164 0.0164-0.0000 ( 2437 PWs) bands (ev): -6.8399 -6.8399 -5.4055 -5.4055 1.8190 1.8190 3.4629 3.4629 3.4849 3.4849 3.5007 3.5007 3.9722 3.9722 3.9956 3.9956 5.0212 5.0212 7.1535 7.1535 7.3930 7.3930 7.8340 7.8340 7.9660 7.9660 8.0330 8.0330 8.5208 8.5208 8.6784 8.6784 10.0461 10.0461 10.0576 10.0576 k = 0.0082 0.0082-0.0000 ( 2437 PWs) bands (ev): -6.8422 -6.8422 -5.4054 -5.4054 1.8155 1.8155 3.4610 3.4610 3.4881 3.4881 3.5015 3.5015 3.9764 3.9764 3.9985 3.9985 5.0185 5.0185 7.1542 7.1542 7.3937 7.3937 7.8377 7.8377 7.9866 7.9866 8.0445 8.0445 8.4956 8.4956 8.6778 8.6778 10.0584 10.0584 10.0617 10.0617 k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -6.8430 -6.8430 -5.4054 -5.4054 1.8143 1.8143 3.4605 3.4605 3.4890 3.4890 3.5023 3.5023 3.9776 3.9776 3.9997 3.9997 5.0175 5.0175 7.1546 7.1546 7.3939 7.3939 7.8389 7.8389 7.9927 7.9927 8.0499 8.0499 8.4865 8.4865 8.6776 8.6776 10.0621 10.0621 10.0638 10.0638 k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -6.8430 -6.8430 -5.4054 -5.4054 1.8143 1.8143 3.4605 3.4605 3.4890 3.4890 3.5023 3.5023 3.9776 3.9776 3.9997 3.9997 5.0175 5.0175 7.1546 7.1546 7.3939 7.3939 7.8389 7.8389 7.9927 7.9927 8.0499 8.0499 8.4865 8.4865 8.6776 8.6776 10.0621 10.0621 10.0638 10.0638 k = 0.0000 0.0000 0.0114 ( 2437 PWs) bands (ev): -6.8423 -6.8423 -5.4064 -5.4064 1.8149 1.8149 3.4595 3.4595 3.4877 3.4877 3.5010 3.5010 3.9789 3.9789 4.0009 4.0009 5.0175 5.0175 7.1547 7.1547 7.3939 7.3939 7.8389 7.8389 7.9930 7.9930 8.0502 8.0502 8.4855 8.4855 8.6776 8.6776 10.0608 10.0608 10.0625 10.0625 k = 0.0000 0.0000 0.0228 ( 2437 PWs) bands (ev): -6.8403 -6.8403 -5.4092 -5.4092 1.8169 1.8169 3.4569 3.4569 3.4846 3.4846 3.4979 3.4979 3.9826 3.9826 4.0047 4.0047 5.0176 5.0176 7.1556 7.1556 7.3939 7.3939 7.8389 7.8389 7.9938 7.9938 8.0510 8.0510 8.4826 8.4826 8.6776 8.6776 10.0572 10.0572 10.0588 10.0588 k = 0.0000 0.0000 0.0342 ( 2437 PWs) bands (ev): -6.8370 -6.8370 -5.4138 -5.4138 1.8201 1.8201 3.4526 3.4526 3.4794 3.4794 3.4928 3.4928 3.9888 3.9888 4.0107 4.0107 5.0176 5.0176 7.1571 7.1571 7.3940 7.3940 7.8390 7.8390 7.9952 7.9952 8.0523 8.0523 8.4780 8.4780 8.6776 8.6776 10.0512 10.0512 10.0526 10.0526 k = 0.0000 0.0000 0.0456 ( 2437 PWs) bands (ev): -6.8323 -6.8323 -5.4203 -5.4203 1.8246 1.8246 3.4467 3.4467 3.4724 3.4724 3.4860 3.4860 3.9971 3.9971 4.0189 4.0189 5.0177 5.0177 7.1591 7.1591 7.3939 7.3939 7.8390 7.8390 7.9972 7.9972 8.0542 8.0542 8.4720 8.4720 8.6775 8.6775 10.0429 10.0429 10.0441 10.0441 k = 0.0000 0.0000 0.0570 ( 2437 PWs) bands (ev): -6.8264 -6.8264 -5.4287 -5.4287 1.8304 1.8304 3.4390 3.4390 3.4638 3.4638 3.4776 3.4776 4.0073 4.0073 4.0291 4.0291 5.0178 5.0178 7.1616 7.1616 7.3938 7.3938 7.8390 7.8390 7.9998 7.9998 8.0565 8.0565 8.4649 8.4649 8.6775 8.6775 10.0324 10.0324 10.0333 10.0333 k = 0.0000 0.0000 0.0684 ( 2433 PWs) bands (ev): -6.8191 -6.8191 -5.4388 -5.4388 1.8374 1.8374 3.4298 3.4298 3.4539 3.4539 3.4678 3.4678 4.0192 4.0192 4.0409 4.0409 5.0179 5.0179 7.1647 7.1647 7.3935 7.3935 7.8391 7.8391 8.0029 8.0029 8.0595 8.0595 8.4570 8.4570 8.6775 8.6775 10.0197 10.0197 10.0203 10.0203 k = 0.0000 0.0000 0.0798 ( 2437 PWs) bands (ev): -6.8106 -6.8106 -5.4506 -5.4506 1.8457 1.8457 3.4189 3.4189 3.4429 3.4429 3.4571 3.4571 4.0325 4.0325 4.0541 4.0541 5.0180 5.0180 7.1683 7.1683 7.3926 7.3926 7.8392 7.8392 8.0064 8.0064 8.0629 8.0629 8.4490 8.4490 8.6775 8.6775 10.0050 10.0050 10.0053 10.0053 k = 0.0000 0.0000 0.0912 ( 2437 PWs) bands (ev): -6.8008 -6.8008 -5.4641 -5.4641 1.8551 1.8551 3.4064 3.4064 3.4310 3.4310 3.4454 3.4454 4.0470 4.0470 4.0684 4.0684 5.0182 5.0182 7.1724 7.1724 7.3914 7.3914 7.8392 7.8392 8.0106 8.0106 8.0668 8.0668 8.4411 8.4411 8.6775 8.6775 9.9883 9.9883 9.9885 9.9885 k = 0.0000 0.0000 0.1026 ( 2429 PWs) bands (ev): -6.7897 -6.7897 -5.4792 -5.4792 1.8658 1.8658 3.3924 3.3924 3.4186 3.4186 3.4333 3.4333 4.0623 4.0623 4.0837 4.0837 5.0183 5.0183 7.1769 7.1769 7.3897 7.3897 7.8393 7.8393 8.0152 8.0152 8.0712 8.0712 8.4337 8.4337 8.6776 8.6776 9.9697 9.9697 9.9704 9.9704 k = 0.0000 0.0000 0.1140 ( 2425 PWs) bands (ev): -6.7775 -6.7775 -5.4958 -5.4958 1.8776 1.8776 3.3770 3.3770 3.4057 3.4057 3.4206 3.4206 4.0783 4.0783 4.0996 4.0996 5.0185 5.0185 7.1818 7.1818 7.3875 7.3875 7.8394 7.8394 8.0204 8.0204 8.0762 8.0762 8.4274 8.4274 8.6777 8.6777 9.9494 9.9494 9.9506 9.9506 k = 0.0000 0.0000 0.1255 ( 2425 PWs) bands (ev): -6.7640 -6.7640 -5.5139 -5.5139 1.8905 1.8905 3.3601 3.3601 3.3925 3.3925 3.4077 3.4077 4.0948 4.0948 4.1160 4.1160 5.0187 5.0187 7.1870 7.1870 7.3845 7.3845 7.8395 7.8395 8.0260 8.0260 8.0815 8.0815 8.4223 8.4223 8.6778 8.6778 9.9277 9.9277 9.9294 9.9294 k = 0.0000 0.0000 0.1369 ( 2421 PWs) bands (ev): -6.7495 -6.7495 -5.5334 -5.5334 1.9045 1.9045 3.3418 3.3418 3.3792 3.3792 3.3947 3.3947 4.1116 4.1116 4.1327 4.1327 5.0189 5.0189 7.1927 7.1927 7.3809 7.3809 7.8395 7.8395 8.0321 8.0321 8.0873 8.0873 8.4186 8.4186 8.6779 8.6779 9.9048 9.9048 9.9071 9.9071 k = 0.0000 0.0000 0.1483 ( 2429 PWs) bands (ev): -6.7338 -6.7338 -5.5542 -5.5542 1.9196 1.9196 3.3223 3.3223 3.3660 3.3660 3.3817 3.3817 4.1284 4.1284 4.1496 4.1496 5.0191 5.0191 7.1982 7.1982 7.3766 7.3766 7.8396 7.8396 8.0385 8.0385 8.0935 8.0935 8.4167 8.4167 8.6781 8.6781 9.8809 9.8809 9.8837 9.8837 k = 0.0000 0.0000 0.1597 ( 2437 PWs) bands (ev): -6.7171 -6.7171 -5.5762 -5.5762 1.9355 1.9355 3.3015 3.3015 3.3530 3.3530 3.3689 3.3689 4.1451 4.1451 4.1663 4.1663 5.0190 5.0190 7.2042 7.2042 7.3716 7.3716 7.8396 7.8396 8.0453 8.0453 8.1000 8.1000 8.4164 8.4164 8.6783 8.6783 9.8563 9.8563 9.8597 9.8597 k = 0.0000 0.0000 0.1711 ( 2437 PWs) bands (ev): -6.6994 -6.6994 -5.5992 -5.5992 1.9524 1.9524 3.2797 3.2797 3.3402 3.3402 3.3563 3.3563 4.1617 4.1617 4.1829 4.1829 5.0192 5.0192 7.2103 7.2103 7.3659 7.3659 7.8396 7.8396 8.0525 8.0525 8.1069 8.1069 8.4179 8.4179 8.6786 8.6786 9.8311 9.8311 9.8351 9.8351 k = 0.0000 0.0000 0.1825 ( 2429 PWs) bands (ev): -6.6808 -6.6808 -5.6233 -5.6233 1.9700 1.9700 3.2570 3.2570 3.3279 3.3279 3.3442 3.3442 4.1780 4.1780 4.1992 4.1992 5.0195 5.0195 7.2165 7.2165 7.3598 7.3598 7.8396 7.8396 8.0601 8.0601 8.1143 8.1143 8.4210 8.4210 8.6789 8.6789 9.8056 9.8056 9.8101 9.8101 k = 0.0000 0.0000 0.1939 ( 2429 PWs) bands (ev): -6.6613 -6.6613 -5.6481 -5.6481 1.9884 1.9884 3.2335 3.2335 3.3160 3.3160 3.3324 3.3324 4.1939 4.1939 4.2151 4.2151 5.0197 5.0197 7.2228 7.2228 7.3532 7.3532 7.8396 7.8396 8.0678 8.0678 8.1217 8.1217 8.4256 8.4256 8.6792 8.6792 9.7799 9.7799 9.7851 9.7851 k = 0.0000 0.0000 0.2053 ( 2432 PWs) bands (ev): -6.6411 -6.6411 -5.6737 -5.6737 2.0073 2.0073 3.2094 3.2094 3.3045 3.3045 3.3212 3.3212 4.2092 4.2092 4.2304 4.2304 5.0198 5.0198 7.2290 7.2290 7.3463 7.3463 7.8396 7.8396 8.0756 8.0756 8.1293 8.1293 8.4316 8.4316 8.6796 8.6796 9.7544 9.7544 9.7601 9.7601 k = 0.0000 0.0000 0.2167 ( 2432 PWs) bands (ev): -6.6201 -6.6201 -5.6999 -5.6999 2.0268 2.0268 3.1848 3.1848 3.2937 3.2937 3.3105 3.3105 4.2238 4.2238 4.2451 4.2451 5.0200 5.0200 7.2351 7.2351 7.3392 7.3392 7.8396 7.8396 8.0835 8.0835 8.1370 8.1370 8.4386 8.4386 8.6800 8.6800 9.7293 9.7293 9.7356 9.7356 k = 0.0000 0.0000 0.2281 ( 2424 PWs) bands (ev): -6.5987 -6.5987 -5.7264 -5.7264 2.0465 2.0465 3.1601 3.1601 3.2835 3.2835 3.3004 3.3004 4.2378 4.2378 4.2591 4.2591 5.0202 5.0202 7.2411 7.2411 7.3322 7.3322 7.8396 7.8396 8.0916 8.0916 8.1448 8.1448 8.4466 8.4466 8.6805 8.6805 9.7048 9.7048 9.7116 9.7116 k = 0.0000 0.0000 0.2395 ( 2428 PWs) bands (ev): -6.5768 -6.5768 -5.7531 -5.7531 2.0663 2.0663 3.1353 3.1353 3.2740 3.2740 3.2910 3.2910 4.2509 4.2509 4.2723 4.2723 5.0204 5.0204 7.2469 7.2469 7.3251 7.3251 7.8395 7.8395 8.0994 8.0994 8.1523 8.1523 8.4551 8.4551 8.6810 8.6810 9.6811 9.6811 9.6884 9.6884 k = 0.0000 0.0000 0.2509 ( 2424 PWs) bands (ev): -6.5546 -6.5546 -5.7799 -5.7799 2.0860 2.0860 3.1107 3.1107 3.2652 3.2652 3.2823 3.2823 4.2632 4.2632 4.2846 4.2846 5.0206 5.0206 7.2523 7.2523 7.3181 7.3181 7.8395 7.8395 8.1071 8.1071 8.1598 8.1598 8.4638 8.4638 8.6817 8.6817 9.6585 9.6585 9.6663 9.6663 k = 0.0000 0.0000 0.2623 ( 2436 PWs) bands (ev): -6.5324 -6.5324 -5.8063 -5.8063 2.1054 2.1054 3.0868 3.0868 3.2570 3.2570 3.2742 3.2742 4.2744 4.2744 4.2959 4.2959 5.0208 5.0208 7.2574 7.2574 7.3115 7.3115 7.8394 7.8394 8.1145 8.1145 8.1671 8.1671 8.4726 8.4726 8.6823 8.6823 9.6370 9.6370 9.6453 9.6453 k = 0.0000 0.0000 0.2737 ( 2436 PWs) bands (ev): -6.5105 -6.5105 -5.8322 -5.8322 2.1243 2.1243 3.0638 3.0638 3.2497 3.2497 3.2670 3.2670 4.2847 4.2847 4.3063 4.3063 5.0210 5.0210 7.2622 7.2622 7.3053 7.3053 7.8394 7.8394 8.1216 8.1216 8.1740 8.1740 8.4813 8.4813 8.6829 8.6829 9.6172 9.6172 9.6260 9.6260 k = 0.0000 0.0000 0.2851 ( 2436 PWs) bands (ev): -6.4890 -6.4890 -5.8573 -5.8573 2.1422 2.1422 3.0420 3.0420 3.2432 3.2432 3.2605 3.2605 4.2939 4.2939 4.3155 4.3155 5.0211 5.0211 7.2666 7.2666 7.2996 7.2996 7.8393 7.8393 8.1281 8.1281 8.1804 8.1804 8.4895 8.4895 8.6835 8.6835 9.5992 9.5992 9.6083 9.6083 k = 0.0000 0.0000 0.2965 ( 2424 PWs) bands (ev): -6.4685 -6.4685 -5.8809 -5.8809 2.1589 2.1589 3.0219 3.0219 3.2375 3.2375 3.2549 3.2549 4.3020 4.3020 4.3236 4.3236 5.0215 5.0215 7.2704 7.2704 7.2946 7.2946 7.8395 7.8395 8.1342 8.1342 8.1863 8.1863 8.4970 8.4970 8.6842 8.6842 9.5830 9.5830 9.5925 9.5925 k = 0.0000 0.0000 0.3079 ( 2420 PWs) bands (ev): -6.4494 -6.4494 -5.9028 -5.9028 2.1740 2.1740 3.0039 3.0039 3.2327 3.2327 3.2502 3.2502 4.3089 4.3089 4.3306 4.3306 5.0216 5.0216 7.2739 7.2739 7.2902 7.2902 7.8395 7.8395 8.1394 8.1394 8.1914 8.1914 8.5036 8.5036 8.6848 8.6848 9.5691 9.5691 9.5788 9.5788 k = 0.0000 0.0000 0.3193 ( 2428 PWs) bands (ev): -6.4322 -6.4322 -5.9222 -5.9222 2.1872 2.1872 2.9883 2.9883 3.2286 3.2286 3.2461 3.2461 4.3146 4.3146 4.3363 4.3363 5.0217 5.0217 7.2766 7.2766 7.2865 7.2865 7.8394 7.8394 8.1439 8.1439 8.1958 8.1958 8.5093 8.5093 8.6853 8.6853 9.5572 9.5572 9.5673 9.5673 k = 0.0000 0.0000 0.3307 ( 2420 PWs) bands (ev): -6.4178 -6.4178 -5.9385 -5.9385 2.1979 2.1979 2.9757 2.9757 3.2255 3.2255 3.2430 3.2430 4.3190 4.3190 4.3408 4.3408 5.0219 5.0219 7.2788 7.2788 7.2836 7.2836 7.8394 7.8394 8.1476 8.1476 8.1994 8.1994 8.5138 8.5138 8.6857 8.6857 9.5479 9.5479 9.5582 9.5582 k = 0.0000 0.0000 0.3421 ( 2416 PWs) bands (ev): -6.4067 -6.4067 -5.9508 -5.9508 2.2058 2.2058 2.9663 2.9663 3.2233 3.2233 3.2408 3.2408 4.3223 4.3223 4.3440 4.3440 5.0219 5.0219 7.2804 7.2804 7.2816 7.2816 7.8394 7.8394 8.1503 8.1503 8.2020 8.2020 8.5171 8.5171 8.6861 8.6861 9.5412 9.5412 9.5516 9.5516 k = 0.0000 0.0000 0.3536 ( 2424 PWs) bands (ev): -6.3997 -6.3997 -5.9586 -5.9586 2.2107 2.2107 2.9605 2.9605 3.2219 3.2219 3.2395 3.2395 4.3242 4.3242 4.3460 4.3460 5.0220 5.0220 7.2803 7.2803 7.2814 7.2814 7.8393 7.8393 8.1517 8.1517 8.2034 8.2034 8.5191 8.5191 8.6863 8.6863 9.5372 9.5372 9.5477 9.5477 k = 0.0000 0.0000 0.3650 ( 2436 PWs) bands (ev): -6.3973 -6.3973 -5.9612 -5.9612 2.2123 2.2123 2.9585 2.9585 3.2215 3.2215 3.2391 3.2391 4.3248 4.3248 4.3466 4.3466 5.0219 5.0219 7.2797 7.2797 7.2817 7.2817 7.8392 7.8392 8.1521 8.1521 8.2038 8.2038 8.5198 8.5198 8.6864 8.6864 9.5358 9.5358 9.5463 9.5463 k = 0.0000 0.0000 0.3650 ( 2436 PWs) bands (ev): -6.3973 -6.3973 -5.9612 -5.9612 2.2123 2.2123 2.9585 2.9585 3.2215 3.2215 3.2391 3.2391 4.3248 4.3248 4.3466 4.3466 5.0219 5.0219 7.2797 7.2797 7.2817 7.2817 7.8392 7.8392 8.1521 8.1521 8.2038 8.2038 8.5198 8.5198 8.6864 8.6864 9.5358 9.5358 9.5463 9.5463 k = 0.0000 0.0116 0.3650 ( 2428 PWs) bands (ev): -6.3967 -6.3967 -5.9609 -5.9609 2.2127 2.2127 2.9541 2.9541 3.2234 3.2234 3.2412 3.2412 4.3237 4.3237 4.3455 4.3455 5.0228 5.0228 7.2775 7.2775 7.2832 7.2832 7.8382 7.8382 8.1485 8.1485 8.2004 8.2004 8.5232 8.5232 8.6879 8.6879 9.5350 9.5350 9.5457 9.5457 k = 0.0000 0.0233 0.3650 ( 2424 PWs) bands (ev): -6.3948 -6.3948 -5.9599 -5.9599 2.2139 2.2139 2.9413 2.9413 3.2273 3.2273 3.2490 3.2490 4.3203 4.3203 4.3426 4.3426 5.0254 5.0254 7.2737 7.2737 7.2846 7.2846 7.8350 7.8350 8.1373 8.1373 8.1909 8.1909 8.5331 8.5331 8.6921 8.6921 9.5322 9.5322 9.5442 9.5442 k = 0.0000 0.0349 0.3650 ( 2424 PWs) bands (ev): -6.3917 -6.3917 -5.9582 -5.9582 2.2159 2.2159 2.9217 2.9217 3.2307 3.2307 3.2634 3.2634 4.3141 4.3141 4.3382 4.3382 5.0296 5.0296 7.2689 7.2689 7.2852 7.2852 7.8294 7.8294 8.1181 8.1181 8.1769 8.1769 8.5480 8.5480 8.6992 8.6992 9.5264 9.5264 9.5431 9.5431 k = 0.0000 0.0465 0.3650 ( 2434 PWs) bands (ev): -6.3873 -6.3873 -5.9558 -5.9558 2.2186 2.2186 2.8969 2.8969 3.2336 3.2336 3.2827 3.2827 4.3044 4.3044 4.3331 4.3331 5.0354 5.0354 7.2632 7.2632 7.2850 7.2850 7.8218 7.8218 8.0916 8.0916 8.1602 8.1602 8.5664 8.5664 8.7085 8.7085 9.5176 9.5176 9.5424 9.5424 k = 0.0000 0.0581 0.3650 ( 2438 PWs) bands (ev): -6.3817 -6.3817 -5.9527 -5.9527 2.2219 2.2219 2.8683 2.8683 3.2367 3.2367 3.3052 3.3052 4.2913 4.2913 4.3276 4.3276 5.0430 5.0430 7.2565 7.2565 7.2838 7.2838 7.8120 7.8120 8.0593 8.0593 8.1413 8.1413 8.5872 8.5872 8.7200 8.7200 9.5062 9.5062 9.5421 9.5421 k = 0.0000 0.0698 0.3650 ( 2434 PWs) bands (ev): -6.3749 -6.3749 -5.9491 -5.9491 2.2258 2.2258 2.8367 2.8367 3.2402 3.2402 3.3296 3.3296 4.2749 4.2749 4.3216 4.3216 5.0525 5.0525 7.2487 7.2487 7.2816 7.2816 7.8000 7.8000 8.0228 8.0228 8.1202 8.1202 8.6094 8.6094 8.7335 8.7335 9.4927 9.4927 9.5420 9.5420 k = 0.0000 0.0814 0.3650 ( 2434 PWs) bands (ev): -6.3669 -6.3669 -5.9448 -5.9448 2.2302 2.2302 2.8027 2.8027 3.2442 3.2442 3.3555 3.3555 4.2556 4.2556 4.3150 4.3150 5.0636 5.0636 7.2398 7.2398 7.2783 7.2783 7.7859 7.7859 7.9835 7.9835 8.0971 8.0971 8.6325 8.6325 8.7484 8.7484 9.4775 9.4775 9.5418 9.5418 k = 0.0000 0.0930 0.3650 ( 2426 PWs) bands (ev): -6.3578 -6.3578 -5.9399 -5.9399 2.2350 2.2350 2.7669 2.7669 3.2486 3.2486 3.3823 3.3823 4.2338 4.2338 4.3078 4.3078 5.0763 5.0763 7.2298 7.2298 7.2737 7.2737 7.7697 7.7697 7.9425 7.9425 8.0720 8.0720 8.6562 8.6562 8.7647 8.7647 9.4612 9.4612 9.5418 9.5418 k = 0.0000 0.1047 0.3650 ( 2426 PWs) bands (ev): -6.3475 -6.3475 -5.9344 -5.9344 2.2399 2.2399 2.7294 2.7294 3.2536 3.2536 3.4099 3.4099 4.2098 4.2098 4.2998 4.2998 5.0909 5.0909 7.2184 7.2184 7.2676 7.2676 7.7513 7.7513 7.9007 7.9007 8.0447 8.0447 8.6802 8.6802 8.7821 8.7821 9.4440 9.4440 9.5416 9.5416 k = 0.0000 0.1163 0.3650 ( 2426 PWs) bands (ev): -6.3361 -6.3361 -5.9284 -5.9284 2.2449 2.2449 2.6906 2.6906 3.2591 3.2591 3.4381 3.4381 4.1840 4.1840 4.2911 4.2911 5.1069 5.1069 7.2057 7.2057 7.2599 7.2599 7.7306 7.7306 7.8590 7.8590 8.0156 8.0156 8.7045 8.7045 8.8005 8.8005 9.4262 9.4262 9.5415 9.5415 k = 0.0000 0.1279 0.3650 ( 2428 PWs) bands (ev): -6.3237 -6.3237 -5.9219 -5.9219 2.2497 2.2497 2.6506 2.6506 3.2652 3.2652 3.4668 3.4668 4.1568 4.1568 4.2816 4.2816 5.1246 5.1246 7.1916 7.1916 7.2505 7.2505 7.7079 7.7079 7.8180 7.8180 7.9846 7.9846 8.7288 8.7288 8.8198 8.8198 9.4084 9.4084 9.5413 9.5413 k = 0.0000 0.1395 0.3650 ( 2424 PWs) bands (ev): -6.3103 -6.3103 -5.9149 -5.9149 2.2542 2.2542 2.6097 2.6097 3.2718 3.2718 3.4960 3.4960 4.1287 4.1287 4.2713 4.2713 5.1440 5.1440 7.1759 7.1759 7.2394 7.2394 7.6830 7.6830 7.7785 7.7785 7.9520 7.9520 8.7533 8.7533 8.8400 8.8400 9.3907 9.3907 9.5410 9.5410 k = 0.0000 0.1512 0.3650 ( 2424 PWs) bands (ev): -6.2960 -6.2960 -5.9075 -5.9075 2.2581 2.2581 2.5680 2.5680 3.2791 3.2791 3.5256 3.5256 4.1001 4.1001 4.2603 4.2603 5.1648 5.1648 7.1585 7.1585 7.2264 7.2264 7.6560 7.6560 7.7408 7.7408 7.9177 7.9177 8.7776 8.7776 8.8610 8.8610 9.3736 9.3736 9.5407 9.5407 k = 0.0000 0.1628 0.3650 ( 2426 PWs) bands (ev): -6.2807 -6.2807 -5.8997 -5.8997 2.2611 2.2611 2.5257 2.5257 3.2868 3.2868 3.5555 3.5555 4.0714 4.0714 4.2486 4.2486 5.1874 5.1874 7.1394 7.1394 7.2118 7.2118 7.6275 7.6275 7.7049 7.7049 7.8819 7.8819 8.8017 8.8017 8.8828 8.8828 9.3570 9.3570 9.5403 9.5403 k = 0.0000 0.1744 0.3650 ( 2426 PWs) bands (ev): -6.2646 -6.2646 -5.8916 -5.8916 2.2630 2.2630 2.4828 2.4828 3.2952 3.2952 3.5858 3.5858 4.0432 4.0432 4.2361 4.2361 5.2116 5.2116 7.1186 7.1186 7.1957 7.1957 7.5976 7.5976 7.6709 7.6709 7.8447 7.8447 8.8256 8.8256 8.9053 8.9053 9.3414 9.3414 9.5397 9.5397 k = 0.0000 0.1860 0.3650 ( 2426 PWs) bands (ev): -6.2477 -6.2477 -5.8832 -5.8832 2.2635 2.2635 2.4397 2.4397 3.3040 3.3040 3.6163 3.6163 4.0159 4.0159 4.2230 4.2230 5.2373 5.2373 7.0959 7.0959 7.1783 7.1783 7.5669 7.5669 7.6385 7.6385 7.8060 7.8060 8.8492 8.8492 8.9284 8.9284 9.3268 9.3268 9.5389 9.5389 k = 0.0000 0.1977 0.3650 ( 2422 PWs) bands (ev): -6.2301 -6.2301 -5.8745 -5.8745 2.2624 2.2624 2.3965 2.3965 3.3135 3.3135 3.6471 3.6471 3.9899 3.9899 4.2091 4.2091 5.2646 5.2646 7.0716 7.0716 7.1600 7.1600 7.5356 7.5356 7.6073 7.6073 7.7659 7.7659 8.8724 8.8724 8.9521 8.9521 9.3134 9.3134 9.5380 9.5380 k = 0.0000 0.2093 0.3650 ( 2418 PWs) bands (ev): -6.2118 -6.2118 -5.8657 -5.8657 2.2594 2.2594 2.3533 2.3533 3.3234 3.3234 3.6781 3.6781 3.9658 3.9658 4.1947 4.1947 5.2934 5.2934 7.0457 7.0457 7.1411 7.1411 7.5039 7.5039 7.5771 7.5771 7.7246 7.7246 8.8952 8.8952 8.9762 8.9762 9.3013 9.3013 9.5369 9.5369 k = 0.0000 0.2209 0.3650 ( 2418 PWs) bands (ev): -6.1930 -6.1930 -5.8567 -5.8567 2.2543 2.2543 2.3103 2.3103 3.3339 3.3339 3.7091 3.7091 3.9441 3.9441 4.1796 4.1796 5.3237 5.3237 7.0186 7.0186 7.1218 7.1218 7.4716 7.4716 7.5479 7.5479 7.6819 7.6819 8.9177 8.9177 9.0006 9.0006 9.2905 9.2905 9.5355 9.5355 k = 0.0000 0.2326 0.3650 ( 2422 PWs) bands (ev): -6.1736 -6.1736 -5.8477 -5.8477 2.2468 2.2468 2.2677 2.2677 3.3449 3.3449 3.7401 3.7401 3.9250 3.9250 4.1640 4.1640 5.3555 5.3555 6.9905 6.9905 7.1023 7.1023 7.4385 7.4385 7.5195 7.5195 7.6381 7.6381 8.9397 8.9397 9.0251 9.0251 9.2810 9.2810 9.5339 9.5339 k = 0.0000 0.2442 0.3650 ( 2418 PWs) bands (ev): -6.1538 -6.1538 -5.8387 -5.8387 2.2254 2.2254 2.2371 2.2371 3.3564 3.3564 3.7711 3.7711 3.9089 3.9089 4.1478 4.1478 5.3889 5.3889 6.9620 6.9620 7.0828 7.0828 7.4048 7.4048 7.4920 7.4920 7.5933 7.5933 8.9615 8.9615 9.0496 9.0496 9.2729 9.2729 9.5320 9.5320 k = 0.0000 0.2558 0.3650 ( 2418 PWs) bands (ev): -6.1336 -6.1336 -5.8297 -5.8297 2.1843 2.1843 2.2245 2.2245 3.3684 3.3684 3.8018 3.8018 3.8962 3.8962 4.1310 4.1310 5.4236 5.4236 6.9333 6.9333 7.0636 7.0636 7.3703 7.3703 7.4650 7.4650 7.5473 7.5473 8.9828 8.9828 9.0737 9.0737 9.2662 9.2662 9.5298 9.5298 k = 0.0000 0.2674 0.3650 ( 2420 PWs) bands (ev): -6.1132 -6.1132 -5.8210 -5.8210 2.1440 2.1440 2.2094 2.2094 3.3809 3.3809 3.8321 3.8321 3.8870 3.8870 4.1138 4.1138 5.4596 5.4596 6.9050 6.9050 7.0447 7.0447 7.3350 7.3350 7.4385 7.4385 7.5005 7.5005 9.0039 9.0039 9.0974 9.0974 9.2608 9.2608 9.5272 9.5272 k = 0.0000 0.2791 0.3650 ( 2414 PWs) bands (ev): -6.0926 -6.0926 -5.8124 -5.8124 2.1048 2.1048 2.1919 2.1919 3.3939 3.3939 3.8613 3.8613 3.8820 3.8820 4.0962 4.0962 5.4972 5.4972 6.8773 6.8773 7.0262 7.0262 7.2990 7.2990 7.4119 7.4119 7.4531 7.4531 9.0247 9.0247 9.1205 9.1205 9.2568 9.2568 9.5243 9.5243 k = 0.0000 0.2907 0.3650 ( 2418 PWs) bands (ev): -6.0719 -6.0719 -5.8041 -5.8041 2.0668 2.0668 2.1720 2.1720 3.4074 3.4074 3.8769 3.8769 3.8934 3.8934 4.0781 4.0781 5.5360 5.5360 6.8506 6.8506 7.0083 7.0083 7.2625 7.2625 7.3839 7.3839 7.4064 7.4064 9.0452 9.0452 9.1427 9.1427 9.2538 9.2538 9.5212 9.5212 k = 0.0000 0.3023 0.3650 ( 2418 PWs) bands (ev): -6.0512 -6.0512 -5.7962 -5.7962 2.0304 2.0304 2.1499 2.1499 3.4214 3.4214 3.8791 3.8791 3.9211 3.9211 4.0597 4.0597 5.5761 5.5761 6.8251 6.8251 6.9912 6.9912 7.2256 7.2256 7.3471 7.3471 7.3677 7.3677 9.0654 9.0654 9.1639 9.1639 9.2522 9.2522 9.5175 9.5175 k = 0.0000 0.3140 0.3650 ( 2426 PWs) bands (ev): -6.0306 -6.0306 -5.7887 -5.7887 1.9956 1.9956 2.1260 2.1260 3.4358 3.4358 3.8838 3.8838 3.9484 3.9484 4.0410 4.0410 5.6173 5.6173 6.8010 6.8010 6.9748 6.9748 7.1887 7.1887 7.2995 7.2995 7.3390 7.3390 9.0853 9.0853 9.1839 9.1839 9.2516 9.2516 9.5134 9.5134 k = 0.0000 0.3256 0.3650 ( 2426 PWs) bands (ev): -6.0101 -6.0101 -5.7817 -5.7817 1.9626 1.9626 2.1005 2.1005 3.4507 3.4507 3.8914 3.8914 3.9747 3.9747 4.0222 4.0222 5.6598 5.6598 6.7785 6.7785 6.9594 6.9594 7.1518 7.1518 7.2491 7.2491 7.3124 7.3124 9.1049 9.1049 9.2027 9.2027 9.2522 9.2522 9.5089 9.5089 k = 0.0000 0.3372 0.3650 ( 2420 PWs) bands (ev): -5.9899 -5.9899 -5.7752 -5.7752 1.9315 1.9315 2.0738 2.0738 3.4660 3.4660 3.9017 3.9017 3.9959 3.9959 4.0069 4.0069 5.7036 5.7036 6.7579 6.7579 6.9449 6.9449 7.1154 7.1154 7.1978 7.1978 7.2862 7.2862 9.1241 9.1241 9.2200 9.2200 9.2538 9.2538 9.5039 9.5039 k = 0.0000 0.3488 0.3650 ( 2424 PWs) bands (ev): -5.9701 -5.9701 -5.7695 -5.7695 1.9026 1.9026 2.0462 2.0462 3.4818 3.4818 3.9144 3.9144 3.9819 3.9819 4.0251 4.0251 5.7484 5.7484 6.7390 6.7390 6.9312 6.9312 7.0797 7.0797 7.1461 7.1461 7.2600 7.2600 9.1428 9.1428 9.2355 9.2355 9.2566 9.2566 9.4984 9.4984 k = 0.0000 0.3605 0.3650 ( 2424 PWs) bands (ev): -5.9507 -5.9507 -5.7644 -5.7644 1.8759 1.8759 2.0181 2.0181 3.4979 3.4979 3.9290 3.9290 3.9626 3.9626 4.0469 4.0469 5.7944 5.7944 6.7222 6.7222 6.9182 6.9182 7.0448 7.0448 7.0942 7.0942 7.2339 7.2339 9.1611 9.1611 9.2487 9.2487 9.2611 9.2611 9.4924 9.4924 k = 0.0000 0.3721 0.3650 ( 2424 PWs) bands (ev): -5.9318 -5.9318 -5.7601 -5.7601 1.8516 1.8516 1.9900 1.9900 3.5145 3.5145 3.9393 3.9393 3.9488 3.9488 4.0671 4.0671 5.8413 5.8413 6.7073 6.7073 6.9052 6.9052 7.0113 7.0113 7.0431 7.0431 7.2079 7.2079 9.1788 9.1788 9.2580 9.2580 9.2688 9.2688 9.4859 9.4859 k = 0.0000 0.3837 0.3650 ( 2424 PWs) bands (ev): -5.9135 -5.9135 -5.7567 -5.7567 1.8298 1.8298 1.9622 1.9622 3.5314 3.5314 3.9215 3.9215 3.9643 3.9643 4.0854 4.0854 5.8892 5.8892 6.6945 6.6945 6.8908 6.8908 6.9788 6.9788 6.9949 6.9949 7.1821 7.1821 9.1958 9.1958 9.2642 9.2642 9.2788 9.2788 9.4789 9.4789 k = 0.0000 0.3953 0.3650 ( 2424 PWs) bands (ev): -5.8959 -5.8959 -5.7542 -5.7542 1.8106 1.8106 1.9350 1.9350 3.5487 3.5487 3.9014 3.9014 3.9828 3.9828 4.1014 4.1014 5.9380 5.9380 6.6836 6.6836 6.8715 6.8715 6.9405 6.9405 6.9605 6.9605 7.1566 7.1566 9.2119 9.2119 9.2697 9.2697 9.2887 9.2887 9.4714 9.4714 k = 0.0000 0.4070 0.3650 ( 2424 PWs) bands (ev): -5.8791 -5.8791 -5.7526 -5.7526 1.7941 1.7941 1.9088 1.9088 3.5664 3.5664 3.8811 3.8811 4.0019 4.0019 4.1150 4.1150 5.9877 5.9877 6.6744 6.6744 6.8422 6.8422 6.9014 6.9014 6.9408 6.9408 7.1315 7.1315 9.2270 9.2270 9.2753 9.2753 9.2980 9.2980 9.4633 9.4633 k = 0.0000 0.4186 0.3650 ( 2418 PWs) bands (ev): -5.8631 -5.8631 -5.7521 -5.7521 1.7804 1.7804 1.8839 1.8839 3.5844 3.5844 3.8607 3.8607 4.0211 4.0211 4.1261 4.1261 6.0382 6.0382 6.6663 6.6663 6.8024 6.8024 6.8689 6.8689 6.9300 6.9300 7.1070 7.1070 9.2407 9.2407 9.2810 9.2810 9.3067 9.3067 9.4546 9.4546 k = 0.0000 0.4302 0.3650 ( 2418 PWs) bands (ev): -5.8481 -5.8481 -5.7526 -5.7526 1.7696 1.7696 1.8605 1.8605 3.6027 3.6027 3.8402 3.8402 4.0400 4.0400 4.1346 4.1346 6.0894 6.0894 6.6571 6.6571 6.7591 6.7591 6.8407 6.8407 6.9253 6.9253 7.0833 7.0833 9.2528 9.2528 9.2864 9.2864 9.3152 9.3152 9.4455 9.4455 k = 0.0000 0.4419 0.3650 ( 2414 PWs) bands (ev): -5.8340 -5.8340 -5.7542 -5.7542 1.7616 1.7616 1.8390 1.8390 3.6214 3.6214 3.8198 3.8198 4.0584 4.0584 4.1404 4.1404 6.1413 6.1413 6.6411 6.6411 6.7222 6.7222 6.8151 6.8151 6.9251 6.9251 7.0605 7.0605 9.2633 9.2633 9.2911 9.2911 9.3243 9.3243 9.4358 9.4358 k = 0.0000 0.4535 0.3650 ( 2410 PWs) bands (ev): -5.8209 -5.8209 -5.7569 -5.7569 1.7566 1.7566 1.8196 1.8196 3.6403 3.6403 3.7993 3.7993 4.0756 4.0756 4.1434 4.1434 6.1938 6.1938 6.6092 6.6092 6.7025 6.7025 6.7915 6.7915 6.9283 6.9283 7.0389 7.0389 9.2720 9.2720 9.2946 9.2946 9.3343 9.3343 9.4256 9.4256 k = 0.0000 0.4651 0.3650 ( 2410 PWs) bands (ev): -5.8088 -5.8088 -5.7608 -5.7608 1.7546 1.7546 1.8024 1.8024 3.6595 3.6595 3.7790 3.7790 4.0915 4.0915 4.1436 4.1436 6.2467 6.2467 6.5641 6.5641 6.6979 6.6979 6.7700 6.7700 6.9344 6.9344 7.0186 7.0186 9.2792 9.2792 9.2965 9.2965 9.3452 9.3452 9.4149 9.4149 k = 0.0000 0.4767 0.3650 ( 2402 PWs) bands (ev): -5.7979 -5.7979 -5.7659 -5.7659 1.7555 1.7555 1.7876 1.7876 3.6790 3.6790 3.7587 3.7587 4.1057 4.1057 4.1411 4.1411 6.3003 6.3003 6.5136 6.5136 6.7011 6.7011 6.7508 6.7508 6.9432 6.9432 6.9998 6.9998 9.2851 9.2851 9.2968 9.2968 9.3567 9.3567 9.4037 9.4037 k = 0.0000 0.4884 0.3650 ( 2404 PWs) bands (ev): -5.7882 -5.7882 -5.7721 -5.7721 1.7593 1.7593 1.7755 1.7755 3.6987 3.6987 3.7385 3.7385 4.1180 4.1180 4.1359 4.1359 6.3538 6.3538 6.4609 6.4609 6.7089 6.7089 6.7341 6.7341 6.9542 6.9542 6.9827 6.9827 9.2898 9.2898 9.2957 9.2957 9.3685 9.3685 9.3922 9.3922 k = 0.0000 0.5000 0.3650 ( 2404 PWs) bands (ev): -5.7796 -5.7796 -5.7796 -5.7796 1.7660 1.7660 1.7660 1.7660 3.7185 3.7185 3.7185 3.7185 4.1282 4.1282 4.1282 4.1282 6.4075 6.4075 6.4075 6.4075 6.7200 6.7200 6.7200 6.7200 6.9675 6.9675 6.9675 6.9675 9.2934 9.2934 9.2934 9.2934 9.3805 9.3805 9.3805 9.3805 k = 0.0000 0.5000 0.3650 ( 2404 PWs) bands (ev): -5.7796 -5.7796 -5.7796 -5.7796 1.7660 1.7660 1.7660 1.7660 3.7185 3.7185 3.7185 3.7185 4.1282 4.1282 4.1282 4.1282 6.4075 6.4075 6.4075 6.4075 6.7200 6.7200 6.7200 6.7200 6.9675 6.9675 6.9675 6.9675 9.2934 9.2934 9.2934 9.2934 9.3805 9.3805 9.3805 9.3805 k = 0.0116 0.5000 0.3650 ( 2400 PWs) bands (ev): -5.7793 -5.7793 -5.7790 -5.7790 1.7664 1.7664 1.7669 1.7669 3.7167 3.7167 3.7172 3.7172 4.1286 4.1286 4.1289 4.1289 6.4037 6.4037 6.4063 6.4063 6.7194 6.7194 6.7252 6.7252 6.9660 6.9660 6.9693 6.9693 9.2615 9.2615 9.2898 9.2898 9.3784 9.3784 9.4084 9.4084 k = 0.0233 0.5000 0.3650 ( 2408 PWs) bands (ev): -5.7781 -5.7781 -5.7777 -5.7777 1.7683 1.7683 1.7693 1.7693 3.7118 3.7118 3.7129 3.7129 4.1300 4.1300 4.1308 4.1308 6.3951 6.3951 6.4000 6.4000 6.7230 6.7230 6.7343 6.7343 6.9648 6.9648 6.9716 6.9716 9.2168 9.2168 9.2519 9.2519 9.4008 9.4008 9.4395 9.4395 k = 0.0349 0.5000 0.3650 ( 2408 PWs) bands (ev): -5.7762 -5.7762 -5.7755 -5.7755 1.7716 1.7716 1.7730 1.7730 3.7040 3.7040 3.7056 3.7056 4.1326 4.1326 4.1337 4.1337 6.3826 6.3826 6.3893 6.3893 6.7304 6.7304 6.7466 6.7466 6.9642 6.9642 6.9742 6.9742 9.1659 9.1659 9.2024 9.2024 9.4256 9.4256 9.4673 9.4673 k = 0.0465 0.5000 0.3650 ( 2408 PWs) bands (ev): -5.7734 -5.7734 -5.7724 -5.7724 1.7762 1.7762 1.7781 1.7781 3.6935 3.6935 3.6955 3.6955 4.1361 4.1361 4.1375 4.1375 6.3671 6.3671 6.3750 6.3750 6.7405 6.7405 6.7610 6.7610 6.9642 6.9642 6.9775 6.9775 9.1108 9.1108 9.1474 9.1474 9.4469 9.4469 9.4903 9.4903 k = 0.0581 0.5000 0.3650 ( 2404 PWs) bands (ev): -5.7698 -5.7698 -5.7686 -5.7686 1.7822 1.7822 1.7846 1.7846 3.6804 3.6804 3.6828 3.6828 4.1404 4.1404 4.1422 4.1422 6.3494 6.3494 6.3580 6.3580 6.7522 6.7522 6.7763 6.7763 6.9651 6.9651 6.9813 6.9813 9.0525 9.0525 9.0889 9.0889 9.4632 9.4632 9.5080 9.5080 k = 0.0698 0.5000 0.3650 ( 2404 PWs) bands (ev): -5.7655 -5.7655 -5.7640 -5.7640 1.7895 1.7895 1.7924 1.7924 3.6649 3.6649 3.6677 3.6677 4.1453 4.1453 4.1473 4.1473 6.3301 6.3301 6.3392 6.3392 6.7645 6.7645 6.7914 6.7914 6.9672 6.9672 6.9861 6.9861 8.9916 8.9916 9.0277 9.0277 9.4743 9.4743 9.5202 9.5202 k = 0.0814 0.5000 0.3650 ( 2404 PWs) bands (ev): -5.7603 -5.7603 -5.7587 -5.7587 1.7980 1.7980 1.8014 1.8014 3.6473 3.6473 3.6505 3.6505 4.1506 4.1506 4.1529 4.1529 6.3099 6.3099 6.3190 6.3190 6.7765 6.7765 6.8050 6.8050 6.9712 6.9712 6.9918 6.9918 8.9287 8.9287 8.9647 8.9647 9.4801 9.4801 9.5271 9.5271 k = 0.0930 0.5000 0.3650 ( 2400 PWs) bands (ev): -5.7544 -5.7544 -5.7526 -5.7526 1.8078 1.8078 1.8116 1.8116 3.6279 3.6279 3.6315 3.6315 4.1563 4.1563 4.1588 4.1588 6.2892 6.2892 6.2981 6.2981 6.7872 6.7872 6.8162 6.8162 6.9776 6.9776 6.9989 6.9989 8.8646 8.8646 8.9004 8.9004 9.4807 9.4807 9.5287 9.5287 k = 0.1047 0.5000 0.3650 ( 2400 PWs) bands (ev): -5.7478 -5.7478 -5.7458 -5.7458 1.8187 1.8187 1.8230 1.8230 3.6069 3.6069 3.6108 3.6108 4.1621 4.1621 4.1648 4.1648 6.2682 6.2682 6.2769 6.2769 6.7961 6.7961 6.8240 6.8240 6.9867 6.9867 7.0074 7.0074 8.7997 8.7997 8.8354 8.8354 9.4765 9.4765 9.5253 9.5253 k = 0.1163 0.5000 0.3650 ( 2404 PWs) bands (ev): -5.7405 -5.7405 -5.7383 -5.7383 1.8306 1.8306 1.8354 1.8354 3.5845 3.5845 3.5887 3.5887 4.1680 4.1680 4.1709 4.1709 6.2472 6.2472 6.2555 6.2555 6.8025 6.8025 6.8278 6.8278 6.9988 6.9988 7.0174 7.0174 8.7345 8.7345 8.7701 8.7701 9.4676 9.4676 9.5173 9.5173 k = 0.1279 0.5000 0.3650 ( 2408 PWs) bands (ev): -5.7325 -5.7325 -5.7301 -5.7301 1.8435 1.8435 1.8488 1.8488 3.5609 3.5609 3.5654 3.5654 4.1738 4.1738 4.1769 4.1769 6.2266 6.2266 6.2345 6.2345 6.8061 6.8061 6.8277 6.8277 7.0134 7.0134 7.0290 7.0290 8.6694 8.6694 8.7051 8.7051 9.4544 9.4544 9.5049 9.5049 k = 0.1395 0.5000 0.3650 ( 2404 PWs) bands (ev): -5.7239 -5.7239 -5.7213 -5.7213 1.8573 1.8573 1.8630 1.8630 3.5365 3.5365 3.5412 3.5412 4.1794 4.1794 4.1827 4.1827 6.2065 6.2065 6.2138 6.2138 6.8068 6.8068 6.8241 6.8241 7.0302 7.0302 7.0420 7.0420 8.6048 8.6048 8.6406 8.6406 9.4375 9.4375 9.4886 9.4886 k = 0.1512 0.5000 0.3650 ( 2400 PWs) bands (ev): -5.7147 -5.7147 -5.7120 -5.7120 1.8718 1.8718 1.8780 1.8780 3.5115 3.5115 3.5164 3.5164 4.1849 4.1849 4.1884 4.1884 6.1871 6.1871 6.1938 6.1938 6.8045 6.8045 6.8172 6.8172 7.0484 7.0484 7.0562 7.0562 8.5411 8.5411 8.5771 8.5771 9.4172 9.4172 9.4688 9.4688 k = 0.1628 0.5000 0.3650 ( 2404 PWs) bands (ev): -5.7050 -5.7050 -5.7021 -5.7021 1.8869 1.8869 1.8936 1.8936 3.4859 3.4859 3.4912 3.4912 4.1901 4.1901 4.1937 4.1937 6.1684 6.1684 6.1745 6.1745 6.7993 6.7993 6.8074 6.8074 7.0673 7.0673 7.0712 7.0712 8.4784 8.4784 8.5146 8.5146 9.3940 9.3940 9.4460 9.4460 k = 0.1744 0.5000 0.3650 ( 2400 PWs) bands (ev): -5.6948 -5.6948 -5.6917 -5.6917 1.9025 1.9025 1.9097 1.9097 3.4603 3.4603 3.4657 3.4657 4.1950 4.1950 4.1988 4.1988 6.1506 6.1506 6.1561 6.1561 6.7914 6.7914 6.7951 6.7951 7.0867 7.0867 7.0867 7.0867 8.4169 8.4169 8.4535 8.4535 9.3684 9.3684 9.4207 9.4207 k = 0.1860 0.5000 0.3650 ( 2404 PWs) bands (ev): -5.6841 -5.6841 -5.6809 -5.6809 1.9184 1.9184 1.9261 1.9261 3.4347 3.4347 3.4404 3.4404 4.1995 4.1995 4.2034 4.2034 6.1337 6.1337 6.1385 6.1385 6.7805 6.7805 6.7809 6.7809 7.1024 7.1024 7.1060 7.1060 8.3568 8.3568 8.3937 8.3937 9.3409 9.3409 9.3933 9.3933 k = 0.1977 0.5000 0.3650 ( 2408 PWs) bands (ev): -5.6730 -5.6730 -5.6697 -5.6697 1.9345 1.9345 1.9426 1.9426 3.4094 3.4094 3.4153 3.4153 4.2037 4.2037 4.2076 4.2076 6.1179 6.1179 6.1220 6.1220 6.7637 6.7637 6.7680 6.7680 7.1180 7.1180 7.1250 7.1250 8.2981 8.2981 8.3353 8.3353 9.3121 9.3121 9.3645 9.3645 k = 0.2093 0.5000 0.3650 ( 2412 PWs) bands (ev): -5.6616 -5.6616 -5.6582 -5.6582 1.9506 1.9506 1.9591 1.9591 3.3848 3.3848 3.3909 3.3909 4.2074 4.2074 4.2114 4.2114 6.1033 6.1033 6.1067 6.1067 6.7450 6.7450 6.7528 6.7528 7.1333 7.1333 7.1435 7.1435 8.2409 8.2409 8.2784 8.2784 9.2824 9.2824 9.3345 9.3345 k = 0.2209 0.5000 0.3650 ( 2412 PWs) bands (ev): -5.6498 -5.6498 -5.6464 -5.6464 1.9665 1.9665 1.9754 1.9754 3.3610 3.3610 3.3673 3.3673 4.2106 4.2106 4.2148 4.2148 6.0899 6.0899 6.0925 6.0925 6.7245 6.7245 6.7356 6.7356 7.1482 7.1482 7.1613 7.1613 8.1852 8.1852 8.2230 8.2230 9.2524 9.2524 9.3040 9.3040 k = 0.2326 0.5000 0.3650 ( 2416 PWs) bands (ev): -5.6379 -5.6379 -5.6344 -5.6344 1.9819 1.9819 1.9913 1.9913 3.3384 3.3384 3.3448 3.3448 4.2134 4.2134 4.2176 4.2176 6.0777 6.0777 6.0795 6.0795 6.7024 6.7024 6.7165 6.7165 7.1623 7.1623 7.1782 7.1782 8.1309 8.1309 8.1690 8.1690 9.2225 9.2225 9.2734 9.2734 k = 0.2442 0.5000 0.3650 ( 2416 PWs) bands (ev): -5.6258 -5.6258 -5.6222 -5.6222 1.9968 1.9968 2.0065 2.0065 3.3172 3.3172 3.3238 3.3238 4.2157 4.2157 4.2200 4.2200 6.0668 6.0668 6.0678 6.0678 6.6789 6.6789 6.6956 6.6956 7.1757 7.1757 7.1941 7.1941 8.0780 8.0780 8.1164 8.1164 9.1931 9.1931 9.2431 9.2431 k = 0.2558 0.5000 0.3650 ( 2412 PWs) bands (ev): -5.6135 -5.6135 -5.6100 -5.6100 2.0109 2.0109 2.0208 2.0208 3.2977 3.2977 3.3044 3.3044 4.2176 4.2176 4.2219 4.2219 6.0573 6.0573 6.0574 6.0574 6.6541 6.6541 6.6733 6.6733 7.1881 7.1881 7.2090 7.2090 8.0265 8.0265 8.0651 8.0651 9.1647 9.1647 9.2135 9.2135 k = 0.2674 0.5000 0.3650 ( 2412 PWs) bands (ev): -5.6012 -5.6012 -5.5977 -5.5977 2.0239 2.0239 2.0341 2.0341 3.2801 3.2801 3.2869 3.2869 4.2190 4.2190 4.2233 4.2233 6.0484 6.0484 6.0491 6.0491 6.6283 6.6283 6.6497 6.6497 7.1994 7.1994 7.2226 7.2226 7.9764 7.9764 8.0151 8.0151 9.1375 9.1375 9.1850 9.1850 k = 0.2791 0.5000 0.3650 ( 2408 PWs) bands (ev): -5.5890 -5.5890 -5.5855 -5.5855 2.0358 2.0358 2.0462 2.0462 3.2646 3.2646 3.2715 3.2715 4.2198 4.2198 4.2241 4.2241 6.0407 6.0407 6.0424 6.0424 6.6016 6.6016 6.6251 6.6251 7.2094 7.2094 7.2347 7.2347 7.9276 7.9276 7.9664 7.9664 9.1119 9.1119 9.1577 9.1577 k = 0.2907 0.5000 0.3650 ( 2420 PWs) bands (ev): -5.5768 -5.5768 -5.5733 -5.5733 2.0464 2.0464 2.0568 2.0568 3.2514 3.2514 3.2582 3.2582 4.2201 4.2201 4.2244 4.2244 6.0343 6.0343 6.0370 6.0370 6.5743 6.5743 6.5996 6.5996 7.2180 7.2180 7.2453 7.2453 7.8804 7.8804 7.9192 7.9192 9.0879 9.0879 9.1319 9.1319 k = 0.3023 0.5000 0.3650 ( 2424 PWs) bands (ev): -5.5648 -5.5648 -5.5614 -5.5614 2.0555 2.0555 2.0660 2.0660 3.2406 3.2406 3.2474 3.2474 4.2200 4.2200 4.2242 4.2242 6.0294 6.0294 6.0330 6.0330 6.5465 6.5465 6.5734 6.5734 7.2250 7.2250 7.2541 7.2541 7.8349 7.8349 7.8736 7.8736 9.0658 9.0658 9.1079 9.1079 k = 0.3140 0.5000 0.3650 ( 2420 PWs) bands (ev): -5.5530 -5.5530 -5.5496 -5.5496 2.0631 2.0631 2.0735 2.0735 3.2323 3.2323 3.2391 3.2391 4.2194 4.2194 4.2236 4.2236 6.0259 6.0259 6.0306 6.0306 6.5186 6.5186 6.5469 6.5469 7.2302 7.2302 7.2609 7.2609 7.7915 7.7915 7.8300 7.8300 9.0458 9.0458 9.0857 9.0857 k = 0.3256 0.5000 0.3650 ( 2416 PWs) bands (ev): -5.5415 -5.5415 -5.5382 -5.5382 2.0691 2.0691 2.0794 2.0794 3.2266 3.2266 3.2331 3.2331 4.2185 4.2185 4.2225 4.2225 6.0237 6.0237 6.0295 6.0295 6.4907 6.4907 6.5201 6.5201 7.2335 7.2335 7.2656 7.2656 7.7504 7.7504 7.7885 7.7885 9.0277 9.0277 9.0654 9.0654 k = 0.3372 0.5000 0.3650 ( 2412 PWs) bands (ev): -5.5303 -5.5303 -5.5272 -5.5272 2.0736 2.0736 2.0836 2.0836 3.2232 3.2232 3.2296 3.2296 4.2171 4.2171 4.2209 4.2209 6.0230 6.0230 6.0299 6.0299 6.4628 6.4628 6.4933 6.4933 7.2347 7.2347 7.2677 7.2677 7.7122 7.7122 7.7497 7.7497 9.0117 9.0117 9.0469 9.0469 k = 0.3488 0.5000 0.3650 ( 2412 PWs) bands (ev): -5.5196 -5.5196 -5.5166 -5.5166 2.0767 2.0767 2.0863 2.0863 3.2222 3.2222 3.2282 3.2282 4.2153 4.2153 4.2190 4.2190 6.0235 6.0235 6.0316 6.0316 6.4353 6.4353 6.4666 6.4666 7.2334 7.2334 7.2669 7.2669 7.6772 7.6772 7.7137 7.7137 8.9976 8.9976 9.0303 9.0303 k = 0.3605 0.5000 0.3650 ( 2412 PWs) bands (ev): -5.5093 -5.5093 -5.5065 -5.5065 2.0784 2.0784 2.0876 2.0876 3.2232 3.2232 3.2289 3.2289 4.2132 4.2132 4.2168 4.2168 6.0255 6.0255 6.0347 6.0347 6.4082 6.4082 6.4401 6.4401 7.2298 7.2298 7.2631 7.2631 7.6461 7.6461 7.6812 7.6812 8.9852 8.9852 9.0155 9.0155 k = 0.3721 0.5000 0.3650 ( 2408 PWs) bands (ev): -5.4996 -5.4996 -5.4969 -5.4969 2.0789 2.0789 2.0876 2.0876 3.2261 3.2261 3.2314 3.2314 4.2109 4.2109 4.2142 4.2142 6.0287 6.0287 6.0392 6.0392 6.3817 6.3817 6.4140 6.4140 7.2236 7.2236 7.2562 7.2562 7.6192 7.6192 7.6523 7.6523 8.9746 8.9746 9.0023 9.0023 k = 0.3837 0.5000 0.3650 ( 2408 PWs) bands (ev): -5.4905 -5.4905 -5.4880 -5.4880 2.0784 2.0784 2.0865 2.0865 3.2305 3.2305 3.2354 3.2354 4.2083 4.2083 4.2115 4.2115 6.0332 6.0332 6.0450 6.0450 6.3559 6.3559 6.3884 6.3884 7.2152 7.2152 7.2461 7.2461 7.5967 7.5967 7.6273 7.6273 8.9656 8.9656 8.9907 8.9907 k = 0.3953 0.5000 0.3650 ( 2412 PWs) bands (ev): -5.4821 -5.4821 -5.4798 -5.4798 2.0771 2.0771 2.0846 2.0846 3.2360 3.2360 3.2405 3.2405 4.2057 4.2057 4.2086 4.2086 6.0389 6.0389 6.0520 6.0520 6.3307 6.3307 6.3633 6.3633 7.2047 7.2047 7.2334 7.2334 7.5786 7.5786 7.6062 7.6062 8.9581 8.9581 8.9806 8.9806 k = 0.4070 0.5000 0.3650 ( 2408 PWs) bands (ev): -5.4744 -5.4744 -5.4723 -5.4723 2.0753 2.0753 2.0821 2.0821 3.2424 3.2424 3.2464 3.2464 4.2030 4.2030 4.2056 4.2056 6.0459 6.0459 6.0603 6.0603 6.3065 6.3065 6.3389 6.3389 7.1929 7.1929 7.2188 7.2188 7.5645 7.5645 7.5888 7.5888 8.9519 8.9519 8.9718 8.9718 k = 0.4186 0.5000 0.3650 ( 2408 PWs) bands (ev): -5.4674 -5.4674 -5.4656 -5.4656 2.0731 2.0731 2.0791 2.0791 3.2491 3.2491 3.2527 3.2527 4.2003 4.2003 4.2027 4.2027 6.0540 6.0540 6.0698 6.0698 6.2832 6.2832 6.3152 6.3152 7.1802 7.1802 7.2030 7.2030 7.5539 7.5539 7.5747 7.5747 8.9469 8.9469 8.9643 8.9643 k = 0.4302 0.5000 0.3650 ( 2404 PWs) bands (ev): -5.4613 -5.4613 -5.4597 -5.4597 2.0709 2.0709 2.0760 2.0760 3.2560 3.2560 3.2590 3.2590 4.1978 4.1978 4.1999 4.1999 6.0633 6.0633 6.0805 6.0805 6.2608 6.2608 6.2923 6.2923 7.1675 7.1675 7.1870 7.1870 7.5462 7.5462 7.5635 7.5635 8.9430 8.9430 8.9578 8.9578 k = 0.4419 0.5000 0.3650 ( 2408 PWs) bands (ev): -5.4560 -5.4560 -5.4546 -5.4546 2.0686 2.0686 2.0730 2.0730 3.2624 3.2624 3.2650 3.2650 4.1955 4.1955 4.1973 4.1973 6.0737 6.0737 6.0921 6.0921 6.2395 6.2395 6.2702 6.2702 7.1554 7.1554 7.1716 7.1716 7.5407 7.5407 7.5548 7.5548 8.9401 8.9401 8.9524 8.9524 k = 0.4535 0.5000 0.3650 ( 2404 PWs) bands (ev): -5.4516 -5.4516 -5.4505 -5.4505 2.0666 2.0666 2.0701 2.0701 3.2683 3.2683 3.2703 3.2703 4.1936 4.1936 4.1950 4.1950 6.0851 6.0851 6.1047 6.1047 6.2194 6.2194 6.2490 6.2490 7.1449 7.1449 7.1577 7.1577 7.5371 7.5371 7.5480 7.5480 8.9380 8.9380 8.9479 8.9479 k = 0.4651 0.5000 0.3650 ( 2400 PWs) bands (ev): -5.4481 -5.4481 -5.4473 -5.4473 2.0650 2.0650 2.0676 2.0676 3.2732 3.2732 3.2747 3.2747 4.1920 4.1920 4.1931 4.1931 6.0974 6.0974 6.1179 6.1179 6.2006 6.2006 6.2288 6.2288 7.1364 7.1364 7.1460 7.1460 7.5349 7.5349 7.5429 7.5429 8.9368 8.9368 8.9441 8.9441 k = 0.4767 0.5000 0.3650 ( 2400 PWs) bands (ev): -5.4456 -5.4456 -5.4450 -5.4450 2.0639 2.0639 2.0656 2.0656 3.2770 3.2770 3.2780 3.2780 4.1909 4.1909 4.1916 4.1916 6.1105 6.1105 6.1308 6.1308 6.1841 6.1841 6.2097 6.2097 7.1305 7.1305 7.1369 7.1369 7.5339 7.5339 7.5391 7.5391 8.9363 8.9363 8.9412 8.9412 k = 0.4884 0.5000 0.3650 ( 2400 PWs) bands (ev): -5.4440 -5.4440 -5.4437 -5.4437 2.0633 2.0633 2.0642 2.0642 3.2794 3.2794 3.2799 3.2799 4.1902 4.1902 4.1906 4.1906 6.1238 6.1238 6.1398 6.1398 6.1736 6.1736 6.1921 6.1921 7.1275 7.1275 7.1306 7.1306 7.5339 7.5339 7.5364 7.5364 8.9365 8.9365 8.9389 8.9389 k = 0.5000 0.5000 0.3650 ( 2400 PWs) bands (ev): -5.4433 -5.4433 -5.4433 -5.4433 2.0635 2.0635 2.0635 2.0635 3.2804 3.2804 3.2804 3.2804 4.1901 4.1901 4.1901 4.1901 6.1359 6.1359 6.1359 6.1359 6.1778 6.1778 6.1778 6.1778 7.1274 7.1274 7.1274 7.1274 7.5347 7.5347 7.5347 7.5347 8.9374 8.9374 8.9374 8.9374 k = 0.5000 0.5000 0.3650 ( 2400 PWs) bands (ev): -5.4433 -5.4433 -5.4433 -5.4433 2.0635 2.0635 2.0635 2.0635 3.2804 3.2804 3.2804 3.2804 4.1901 4.1901 4.1901 4.1901 6.1359 6.1359 6.1359 6.1359 6.1778 6.1778 6.1778 6.1778 7.1274 7.1274 7.1274 7.1274 7.5347 7.5347 7.5347 7.5347 8.9374 8.9374 8.9374 8.9374 k = 0.4918 0.4918 0.3650 ( 2400 PWs) bands (ev): -5.4440 -5.4440 -5.4436 -5.4436 2.0627 2.0627 2.0649 2.0649 3.2788 3.2788 3.2805 3.2805 4.1902 4.1902 4.1906 4.1906 6.1225 6.1225 6.1426 6.1426 6.1711 6.1711 6.1931 6.1931 7.1267 7.1267 7.1313 7.1313 7.5337 7.5337 7.5366 7.5366 8.9365 8.9365 8.9390 8.9390 k = 0.4836 0.4836 0.3650 ( 2400 PWs) bands (ev): -5.4459 -5.4459 -5.4446 -5.4446 2.0608 2.0608 2.0687 2.0687 3.2740 3.2740 3.2809 3.2809 4.1905 4.1905 4.1919 4.1919 6.1040 6.1040 6.1462 6.1462 6.1711 6.1711 6.2137 6.2137 7.1262 7.1262 7.1412 7.1412 7.5329 7.5329 7.5400 7.5400 8.9360 8.9360 8.9414 8.9414 k = 0.4754 0.4754 0.3650 ( 2400 PWs) bands (ev): -5.4490 -5.4490 -5.4464 -5.4464 2.0577 2.0577 2.0752 2.0752 3.2663 3.2663 3.2814 3.2814 4.1910 4.1910 4.1939 4.1939 6.0838 6.0838 6.1493 6.1493 6.1747 6.1747 6.2368 6.2368 7.1256 7.1256 7.1576 7.1576 7.5318 7.5318 7.5454 7.5454 8.9359 8.9359 8.9449 8.9449 k = 0.4672 0.4672 0.3650 ( 2406 PWs) bands (ev): -5.4533 -5.4533 -5.4488 -5.4488 2.0535 2.0535 2.0842 2.0842 3.2556 3.2556 3.2822 3.2822 4.1917 4.1917 4.1966 4.1966 6.0632 6.0632 6.1531 6.1531 6.1805 6.1805 6.2611 6.2611 7.1247 7.1247 7.1799 7.1799 7.5304 7.5304 7.5529 7.5529 8.9361 8.9361 8.9495 8.9495 k = 0.4590 0.4590 0.3650 ( 2410 PWs) bands (ev): -5.4589 -5.4589 -5.4518 -5.4518 2.0483 2.0483 2.0958 2.0958 3.2421 3.2421 3.2831 3.2831 4.1925 4.1925 4.1998 4.1998 6.0427 6.0427 6.1581 6.1581 6.1883 6.1883 6.2862 6.2862 7.1236 7.1236 7.2084 7.2084 7.5287 7.5287 7.5623 7.5623 8.9364 8.9364 8.9555 8.9555 k = 0.4508 0.4508 0.3650 ( 2414 PWs) bands (ev): -5.4657 -5.4657 -5.4555 -5.4555 2.0422 2.0422 2.1098 2.1098 3.2260 3.2260 3.2843 3.2843 4.1933 4.1933 4.2034 4.2034 6.0225 6.0225 6.1642 6.1642 6.1978 6.1978 6.3118 6.3118 7.1226 7.1226 7.2426 7.2426 7.5267 7.5267 7.5736 7.5736 8.9368 8.9368 8.9628 8.9628 k = 0.4426 0.4426 0.3650 ( 2414 PWs) bands (ev): -5.4736 -5.4736 -5.4599 -5.4599 2.0354 2.0354 2.1264 2.1264 3.2076 3.2076 3.2856 3.2856 4.1941 4.1941 4.2071 4.2071 6.0028 6.0028 6.1718 6.1718 6.2091 6.2091 6.3377 6.3377 7.1216 7.1216 7.2822 7.2822 7.5243 7.5243 7.5869 7.5869 8.9373 8.9373 8.9716 8.9716 k = 0.4344 0.4344 0.3650 ( 2410 PWs) bands (ev): -5.4828 -5.4828 -5.4649 -5.4649 2.0281 2.0281 2.1455 2.1455 3.1871 3.1871 3.2871 3.2871 4.1948 4.1948 4.2108 4.2108 5.9836 5.9836 6.1810 6.1810 6.2221 6.2221 6.3639 6.3639 7.1207 7.1207 7.3267 7.3267 7.5216 7.5216 7.6022 7.6022 8.9380 8.9380 8.9821 8.9821 k = 0.4262 0.4262 0.3650 ( 2406 PWs) bands (ev): -5.4931 -5.4931 -5.4706 -5.4706 2.0204 2.0204 2.1670 2.1670 3.1647 3.1647 3.2888 3.2888 4.1954 4.1954 4.2143 4.2143 5.9649 5.9649 6.1916 6.1916 6.2369 6.2369 6.3903 6.3903 7.1200 7.1200 7.3758 7.3758 7.5187 7.5187 7.6193 7.6193 8.9386 8.9386 8.9943 8.9943 k = 0.4180 0.4180 0.3650 ( 2398 PWs) bands (ev): -5.5045 -5.5045 -5.4768 -5.4768 2.0125 2.0125 2.1909 2.1909 3.1407 3.1407 3.2905 3.2905 4.1958 4.1958 4.2174 4.2174 5.9465 5.9465 6.2041 6.2041 6.2534 6.2534 6.4167 6.4167 7.1196 7.1196 7.4291 7.4291 7.5155 7.5155 7.6382 7.6382 8.9394 8.9394 9.0082 9.0082 k = 0.4098 0.4098 0.3650 ( 2402 PWs) bands (ev): -5.5170 -5.5170 -5.4837 -5.4837 2.0047 2.0047 2.2172 2.2172 3.1153 3.1153 3.2924 3.2924 4.1960 4.1960 4.2198 4.2198 5.9285 5.9285 6.2181 6.2181 6.2713 6.2713 6.4429 6.4429 7.1195 7.1195 7.4858 7.4858 7.5123 7.5123 7.6590 7.6590 8.9402 8.9402 9.0240 9.0240 k = 0.4016 0.4016 0.3650 ( 2406 PWs) bands (ev): -5.5306 -5.5306 -5.4911 -5.4911 1.9971 1.9971 2.2458 2.2458 3.0887 3.0887 3.2943 3.2943 4.1959 4.1959 4.2214 4.2214 5.9109 5.9109 6.2339 6.2339 6.2909 6.2909 6.4691 6.4691 7.1198 7.1198 7.5080 7.5080 7.5464 7.5464 7.6816 7.6816 8.9410 8.9410 9.0417 9.0417 k = 0.3934 0.3934 0.3650 ( 2406 PWs) bands (ev): -5.5453 -5.5453 -5.4991 -5.4991 1.9899 1.9899 2.2767 2.2767 3.0611 3.0611 3.2962 3.2962 4.1956 4.1956 4.2219 4.2219 5.8937 5.8937 6.2515 6.2515 6.3121 6.3121 6.4950 6.4950 7.1206 7.1206 7.5042 7.5042 7.6089 7.6089 7.7064 7.7064 8.9418 8.9418 9.0614 9.0614 k = 0.3852 0.3852 0.3650 ( 2406 PWs) bands (ev): -5.5609 -5.5609 -5.5077 -5.5077 1.9833 1.9833 2.3098 2.3098 3.0328 3.0328 3.2982 3.2982 4.1951 4.1951 4.2213 4.2213 5.8766 5.8766 6.2709 6.2709 6.3349 6.3349 6.5207 6.5207 7.1218 7.1218 7.5002 7.5002 7.6726 7.6726 7.7342 7.7342 8.9426 8.9426 9.0831 9.0831 k = 0.3770 0.3770 0.3650 ( 2404 PWs) bands (ev): -5.5775 -5.5775 -5.5167 -5.5167 1.9775 1.9775 2.3451 2.3451 3.0040 3.0040 3.3001 3.3001 4.1944 4.1944 4.2194 4.2194 5.8597 5.8597 6.2921 6.2921 6.3592 6.3592 6.5461 6.5461 7.1238 7.1238 7.4960 7.4960 7.7320 7.7320 7.7700 7.7700 8.9433 8.9433 9.1069 9.1069 k = 0.3689 0.3689 0.3650 ( 2404 PWs) bands (ev): -5.5951 -5.5951 -5.5263 -5.5263 1.9726 1.9726 2.3825 2.3825 2.9748 2.9748 3.3020 3.3020 4.1934 4.1934 4.2161 4.2161 5.8429 5.8429 6.3150 6.3150 6.3848 6.3848 6.5710 6.5710 7.1266 7.1266 7.4917 7.4917 7.7749 7.7749 7.8254 7.8254 8.9440 8.9440 9.1325 9.1325 k = 0.3607 0.3607 0.3650 ( 2400 PWs) bands (ev): -5.6135 -5.6135 -5.5363 -5.5363 1.9687 1.9687 2.4219 2.4219 2.9453 2.9453 3.3038 3.3038 4.1923 4.1923 4.2114 4.2114 5.8260 5.8260 6.3396 6.3396 6.4119 6.4119 6.5957 6.5957 7.1301 7.1301 7.4875 7.4875 7.8086 7.8086 7.8928 7.8928 8.9447 8.9447 9.1601 9.1601 k = 0.3525 0.3525 0.3650 ( 2404 PWs) bands (ev): -5.6327 -5.6327 -5.5468 -5.5468 1.9661 1.9661 2.4632 2.4632 2.9158 2.9158 3.3055 3.3055 4.1908 4.1908 4.2054 4.2054 5.8091 5.8091 6.3660 6.3660 6.4404 6.4404 6.6198 6.6198 7.1344 7.1344 7.4832 7.4832 7.8412 7.8412 7.9634 7.9634 8.9452 8.9452 9.1893 9.1893 k = 0.3443 0.3443 0.3650 ( 2404 PWs) bands (ev): -5.6527 -5.6527 -5.5577 -5.5577 1.9648 1.9648 2.5065 2.5065 2.8863 2.8863 3.3071 3.3071 4.1886 4.1886 4.1985 4.1985 5.7919 5.7919 6.3942 6.3942 6.4701 6.4701 6.6436 6.6436 7.1397 7.1397 7.4790 7.4790 7.8746 7.8746 8.0349 8.0349 8.9456 8.9456 9.2202 9.2202 k = 0.3361 0.3361 0.3650 ( 2400 PWs) bands (ev): -5.6735 -5.6735 -5.5689 -5.5689 1.9650 1.9650 2.5515 2.5515 2.8570 2.8570 3.3086 3.3086 4.1833 4.1833 4.1930 4.1930 5.7745 5.7745 6.4240 6.4240 6.5011 6.5011 6.6669 6.6669 7.1459 7.1459 7.4749 7.4749 7.9090 7.9090 8.1065 8.1065 8.9459 8.9459 9.2525 9.2525 k = 0.3279 0.3279 0.3650 ( 2400 PWs) bands (ev): -5.6949 -5.6949 -5.5806 -5.5806 1.9666 1.9666 2.5982 2.5982 2.8279 2.8279 3.3098 3.3098 4.1737 4.1737 4.1904 4.1904 5.7567 5.7567 6.4554 6.4554 6.5332 6.5332 6.6898 6.6898 7.1531 7.1531 7.4710 7.4710 7.9447 7.9447 8.1776 8.1776 8.9460 8.9460 9.2860 9.2860 k = 0.3197 0.3197 0.3650 ( 2404 PWs) bands (ev): -5.7170 -5.7170 -5.5925 -5.5925 1.9698 1.9698 2.6465 2.6465 2.7992 2.7992 3.3109 3.3109 4.1614 4.1614 4.1890 4.1890 5.7384 5.7384 6.4883 6.4883 6.5663 6.5663 6.7124 6.7124 7.1613 7.1613 7.4674 7.4674 7.9815 7.9815 8.2476 8.2476 8.9460 8.9460 9.3202 9.3202 k = 0.3115 0.3115 0.3650 ( 2412 PWs) bands (ev): -5.7396 -5.7396 -5.6048 -5.6048 1.9748 1.9748 2.6960 2.6960 2.7712 2.7712 3.3117 3.3117 4.1473 4.1473 4.1879 4.1879 5.7197 5.7197 6.5227 6.5227 6.6005 6.6005 6.7348 6.7348 7.1706 7.1706 7.4640 7.4640 8.0195 8.0195 8.3160 8.3160 8.9457 8.9457 9.3551 9.3551 k = 0.3033 0.3033 0.3650 ( 2412 PWs) bands (ev): -5.7627 -5.7627 -5.6173 -5.6173 1.9814 1.9814 2.7379 2.7379 2.7528 2.7528 3.3122 3.3122 4.1316 4.1316 4.1872 4.1872 5.7004 5.7004 6.5586 6.5586 6.6354 6.6354 6.7569 6.7569 7.1810 7.1810 7.4612 7.4612 8.0587 8.0587 8.3823 8.3823 8.9453 8.9453 9.3902 9.3902 k = 0.2951 0.2951 0.3650 ( 2412 PWs) bands (ev): -5.7862 -5.7862 -5.6301 -5.6301 1.9897 1.9897 2.7147 2.7147 2.8012 2.8012 3.3125 3.3125 4.1144 4.1144 4.1869 4.1869 5.6805 5.6805 6.5959 6.5959 6.6711 6.6711 6.7789 6.7789 7.1924 7.1924 7.4588 7.4588 8.0991 8.0991 8.4461 8.4461 8.9447 8.9447 9.4252 9.4252 k = 0.2869 0.2869 0.3650 ( 2418 PWs) bands (ev): -5.8101 -5.8101 -5.6430 -5.6430 1.9999 1.9999 2.6882 2.6882 2.8548 2.8548 3.3126 3.3126 4.0959 4.0959 4.1867 4.1867 5.6600 5.6600 6.6344 6.6344 6.7074 6.7074 6.8008 6.8008 7.2051 7.2051 7.4571 7.4571 8.1406 8.1406 8.5068 8.5068 8.9438 8.9438 9.4598 9.4598 k = 0.2787 0.2787 0.3650 ( 2414 PWs) bands (ev): -5.8343 -5.8343 -5.6561 -5.6561 2.0118 2.0118 2.6621 2.6621 2.9096 2.9096 3.3123 3.3123 4.0762 4.0762 4.1869 4.1869 5.6390 5.6390 6.6740 6.6740 6.7442 6.7442 6.8229 6.8229 7.2188 7.2188 7.4561 7.4561 8.1832 8.1832 8.5640 8.5640 8.9427 8.9427 9.4935 9.4935 k = 0.2705 0.2705 0.3650 ( 2414 PWs) bands (ev): -5.8588 -5.8588 -5.6693 -5.6693 2.0255 2.0255 2.6366 2.6366 2.9654 2.9654 3.3118 3.3118 4.0553 4.0553 4.1876 4.1876 5.6173 5.6173 6.7146 6.7146 6.7809 6.7809 6.8455 6.8455 7.2336 7.2336 7.4561 7.4561 8.2268 8.2268 8.6174 8.6174 8.9415 8.9415 9.5261 9.5261 k = 0.2623 0.2623 0.3650 ( 2406 PWs) bands (ev): -5.8834 -5.8834 -5.6826 -5.6826 2.0410 2.0410 2.6118 2.6118 3.0221 3.0221 3.3110 3.3110 4.0334 4.0334 4.1887 4.1887 5.5953 5.5953 6.7559 6.7559 6.8174 6.8174 6.8688 6.8688 7.2497 7.2497 7.4571 7.4571 8.2715 8.2715 8.6664 8.6664 8.9401 8.9401 9.5572 9.5572 k = 0.2541 0.2541 0.3650 ( 2402 PWs) bands (ev): -5.9080 -5.9080 -5.6960 -5.6960 2.0583 2.0583 2.5877 2.5877 3.0795 3.0795 3.3099 3.3099 4.0105 4.0105 4.1902 4.1902 5.5726 5.5726 6.7972 6.7972 6.8534 6.8534 6.8935 6.8935 7.2666 7.2666 7.4595 7.4595 8.3170 8.3170 8.7108 8.7108 8.9385 8.9385 9.5864 9.5864 k = 0.2459 0.2459 0.3650 ( 2402 PWs) bands (ev): -5.9328 -5.9328 -5.7093 -5.7093 2.0773 2.0773 2.5642 2.5642 3.1374 3.1374 3.3085 3.3085 3.9868 3.9868 4.1921 4.1921 5.5494 5.5494 6.8375 6.8375 6.8887 6.8887 6.9203 6.9203 7.2844 7.2844 7.4633 7.4633 8.3634 8.3634 8.7501 8.7501 8.9370 8.9370 9.6134 9.6134 k = 0.2377 0.2377 0.3650 ( 2404 PWs) bands (ev): -5.9575 -5.9575 -5.7227 -5.7227 2.0979 2.0979 2.5415 2.5415 3.1957 3.1957 3.3068 3.3068 3.9622 3.9622 4.1946 4.1946 5.5257 5.5257 6.8748 6.8748 6.9245 6.9245 6.9499 6.9499 7.3032 7.3032 7.4690 7.4690 8.4106 8.4106 8.7840 8.7840 8.9356 8.9356 9.6380 9.6380 k = 0.2295 0.2295 0.3650 ( 2402 PWs) bands (ev): -5.9820 -5.9820 -5.7360 -5.7360 2.1202 2.1202 2.5195 2.5195 3.2541 3.2541 3.3050 3.3050 3.9369 3.9369 4.1975 4.1975 5.5017 5.5017 6.9072 6.9072 6.9625 6.9625 6.9821 6.9821 7.3228 7.3228 7.4767 7.4767 8.4585 8.4585 8.8122 8.8122 8.9346 8.9346 9.6600 9.6600 k = 0.2213 0.2213 0.3650 ( 2406 PWs) bands (ev): -6.0065 -6.0065 -5.7492 -5.7492 2.1441 2.1441 2.4983 2.4983 3.3010 3.3010 3.3145 3.3145 3.9110 3.9110 4.2008 4.2008 5.4774 5.4774 6.9346 6.9346 7.0017 7.0017 7.0173 7.0173 7.3430 7.3430 7.4869 7.4869 8.5070 8.5070 8.8342 8.8342 8.9344 8.9344 9.6792 9.6792 k = 0.2131 0.2131 0.3650 ( 2406 PWs) bands (ev): -6.0306 -6.0306 -5.7622 -5.7622 2.1695 2.1695 2.4778 2.4778 3.2996 3.2996 3.3720 3.3720 3.8847 3.8847 4.2046 4.2046 5.4528 5.4528 6.9586 6.9586 7.0371 7.0371 7.0585 7.0585 7.3642 7.3642 7.4997 7.4997 8.5562 8.5562 8.8497 8.8497 8.9352 8.9352 9.6955 9.6955 k = 0.2049 0.2049 0.3650 ( 2406 PWs) bands (ev): -6.0545 -6.0545 -5.7752 -5.7752 2.1964 2.1964 2.4580 2.4580 3.2970 3.2970 3.4304 3.4304 3.8578 3.8578 4.2089 4.2089 5.4282 5.4282 6.9806 6.9806 7.0679 7.0679 7.1046 7.1046 7.3861 7.3861 7.5154 7.5154 8.6059 8.6059 8.8590 8.8590 8.9370 8.9370 9.7087 9.7087 k = 0.1967 0.1967 0.3650 ( 2406 PWs) bands (ev): -6.0780 -6.0780 -5.7879 -5.7879 2.2245 2.2245 2.4390 2.4390 3.2941 3.2941 3.4884 3.4884 3.8306 3.8306 4.2136 4.2136 5.4034 5.4034 7.0013 7.0013 7.0956 7.0956 7.1531 7.1531 7.4088 7.4088 7.5342 7.5342 8.6560 8.6560 8.8629 8.8629 8.9390 8.9390 9.7189 9.7189 k = 0.1885 0.1885 0.3650 ( 2402 PWs) bands (ev): -6.1010 -6.1010 -5.8003 -5.8003 2.2540 2.2540 2.4208 2.4208 3.2910 3.2910 3.5458 3.5458 3.8031 3.8031 4.2188 4.2188 5.3787 5.3787 7.0211 7.0211 7.1205 7.1205 7.2027 7.2027 7.4322 7.4322 7.5561 7.5561 8.7064 8.7064 8.8627 8.8627 8.9403 8.9403 9.7261 9.7261 k = 0.1803 0.1803 0.3650 ( 2414 PWs) bands (ev): -6.1236 -6.1236 -5.8126 -5.8126 2.2846 2.2846 2.4033 2.4033 3.2876 3.2876 3.6025 3.6025 3.7753 3.7753 4.2243 4.2243 5.3540 5.3540 7.0401 7.0401 7.1425 7.1425 7.2532 7.2532 7.4563 7.4563 7.5807 7.5807 8.7568 8.7568 8.8595 8.8595 8.9397 8.9397 9.7302 9.7302 k = 0.1721 0.1721 0.3650 ( 2418 PWs) bands (ev): -6.1456 -6.1456 -5.8245 -5.8245 2.3163 2.3163 2.3867 2.3867 3.2842 3.2842 3.6581 3.6581 3.7476 3.7476 4.2302 4.2302 5.3297 5.3297 7.0584 7.0584 7.1619 7.1619 7.3041 7.3041 7.4811 7.4811 7.6082 7.6082 8.8067 8.8067 8.8547 8.8547 8.9369 8.9369 9.7315 9.7315 k = 0.1639 0.1639 0.3650 ( 2418 PWs) bands (ev): -6.1670 -6.1670 -5.8361 -5.8361 2.3484 2.3484 2.3713 2.3713 3.2807 3.2807 3.7088 3.7088 3.7236 3.7236 4.2363 4.2363 5.3057 5.3057 7.0762 7.0762 7.1789 7.1789 7.3553 7.3553 7.5066 7.5066 7.6381 7.6381 8.8416 8.8416 8.8632 8.8632 8.9317 8.9317 9.7302 9.7302 k = 0.1557 0.1557 0.3650 ( 2418 PWs) bands (ev): -6.1878 -6.1878 -5.8473 -5.8473 2.3544 2.3544 2.3837 2.3837 3.2770 3.2770 3.6901 3.6901 3.7676 3.7676 4.2428 4.2428 5.2822 5.2822 7.0933 7.0933 7.1936 7.1936 7.4067 7.4067 7.5326 7.5326 7.6700 7.6700 8.8360 8.8360 8.9102 8.9102 8.9243 8.9243 9.7263 9.7263 k = 0.1475 0.1475 0.3650 ( 2414 PWs) bands (ev): -6.2078 -6.2078 -5.8582 -5.8582 2.3403 2.3403 2.4177 2.4177 3.2734 3.2734 3.6622 3.6622 3.8195 3.8195 4.2494 4.2494 5.2592 5.2592 7.1098 7.1098 7.2065 7.2065 7.4578 7.4578 7.5591 7.5591 7.7037 7.7037 8.8264 8.8264 8.9138 8.9138 8.9606 8.9606 9.7202 9.7202 k = 0.1393 0.1393 0.3650 ( 2418 PWs) bands (ev): -6.2270 -6.2270 -5.8686 -5.8686 2.3267 2.3267 2.4526 2.4526 3.2697 3.2697 3.6340 3.6340 3.8699 3.8699 4.2563 4.2563 5.2365 5.2365 7.1255 7.1255 7.2177 7.2177 7.5082 7.5082 7.5860 7.5860 7.7386 7.7386 8.8152 8.8152 8.9020 8.9020 9.0101 9.0101 9.7120 9.7120 k = 0.1311 0.1311 0.3650 ( 2420 PWs) bands (ev): -6.2454 -6.2454 -5.8786 -5.8786 2.3138 2.3138 2.4881 2.4881 3.2660 3.2660 3.6058 3.6058 3.9185 3.9185 4.2632 4.2632 5.2146 5.2146 7.1406 7.1406 7.2276 7.2276 7.5570 7.5570 7.6139 7.6139 7.7744 7.7744 8.8027 8.8027 8.8884 8.8884 9.0590 9.0590 9.7021 9.7021 k = 0.1230 0.1230 0.3650 ( 2420 PWs) bands (ev): -6.2629 -6.2629 -5.8881 -5.8881 2.3017 2.3017 2.5241 2.5241 3.2623 3.2623 3.5775 3.5775 3.9652 3.9652 4.2702 4.2702 5.1935 5.1935 7.1549 7.1549 7.2364 7.2364 7.6020 7.6020 7.6448 7.6448 7.8108 7.8108 8.7888 8.7888 8.8736 8.8736 9.1071 9.1071 9.6908 9.6908 k = 0.1148 0.1148 0.3650 ( 2420 PWs) bands (ev): -6.2796 -6.2796 -5.8972 -5.8972 2.2902 2.2902 2.5603 2.5603 3.2587 3.2587 3.5493 3.5493 4.0098 4.0098 4.2771 4.2771 5.1734 5.1734 7.1686 7.1686 7.2443 7.2443 7.6392 7.6392 7.6824 7.6824 7.8473 7.8473 8.7736 8.7736 8.8578 8.8578 9.1541 9.1541 9.6783 9.6783 k = 0.1066 0.1066 0.3650 ( 2424 PWs) bands (ev): -6.2952 -6.2952 -5.9057 -5.9057 2.2795 2.2795 2.5966 2.5966 3.2552 3.2552 3.5213 3.5213 4.0521 4.0521 4.2840 4.2840 5.1541 5.1541 7.1814 7.1814 7.2514 7.2514 7.6684 7.6684 7.7263 7.7263 7.8836 7.8836 8.7569 8.7569 8.8413 8.8413 9.1998 9.1998 9.6649 9.6649 k = 0.0984 0.0984 0.3650 ( 2426 PWs) bands (ev): -6.3099 -6.3099 -5.9136 -5.9136 2.2696 2.2696 2.6329 2.6329 3.2519 3.2519 3.4933 3.4933 4.0919 4.0919 4.2907 4.2907 5.1359 5.1359 7.1936 7.1936 7.2577 7.2577 7.6933 7.6933 7.7727 7.7727 7.9195 7.9195 8.7389 8.7389 8.8247 8.8247 9.2439 9.2439 9.6511 9.6511 k = 0.0902 0.0902 0.3650 ( 2422 PWs) bands (ev): -6.3235 -6.3235 -5.9210 -5.9210 2.2605 2.2605 2.6690 2.6690 3.2487 3.2487 3.4654 3.4654 4.1292 4.1292 4.2972 4.2972 5.1187 5.1187 7.2050 7.2050 7.2635 7.2635 7.7158 7.7158 7.8193 7.8193 7.9548 7.9548 8.7196 8.7196 8.8080 8.8080 9.2861 9.2861 9.6370 9.6370 k = 0.0820 0.0820 0.3650 ( 2426 PWs) bands (ev): -6.3360 -6.3360 -5.9279 -5.9279 2.2522 2.2522 2.7048 2.7048 3.2456 3.2456 3.4377 3.4377 4.1636 4.1636 4.3035 4.3035 5.1027 5.1027 7.2156 7.2156 7.2686 7.2686 7.7363 7.7363 7.8651 7.8651 7.9889 7.9889 8.6990 8.6990 8.7915 8.7915 9.3261 9.3261 9.6231 9.6231 k = 0.0738 0.0738 0.3650 ( 2426 PWs) bands (ev): -6.3475 -6.3475 -5.9341 -5.9341 2.2447 2.2447 2.7401 2.7401 3.2427 3.2427 3.4103 3.4103 4.1951 4.1951 4.3095 4.3095 5.0880 5.0880 7.2255 7.2255 7.2731 7.2731 7.7551 7.7551 7.9097 7.9097 8.0217 8.0217 8.6775 8.6775 8.7755 8.7755 9.3637 9.3637 9.6096 9.6096 k = 0.0656 0.0656 0.3650 ( 2426 PWs) bands (ev): -6.3578 -6.3578 -5.9397 -5.9397 2.2379 2.2379 2.7746 2.7746 3.2401 3.2401 3.3833 3.3833 4.2236 4.2236 4.3151 4.3151 5.0746 5.0746 7.2346 7.2346 7.2769 7.2769 7.7721 7.7721 7.9524 7.9524 8.0529 8.0529 8.6552 8.6552 8.7600 8.7600 9.3985 9.3985 9.5967 9.5967 k = 0.0574 0.0574 0.3650 ( 2434 PWs) bands (ev): -6.3670 -6.3670 -5.9447 -5.9447 2.2319 2.2319 2.8080 2.8080 3.2377 3.2377 3.3567 3.3567 4.2488 4.2488 4.3203 4.3203 5.0625 5.0625 7.2430 7.2430 7.2800 7.2800 7.7874 7.7874 7.9930 7.9930 8.0822 8.0822 8.6324 8.6324 8.7452 8.7452 9.4300 9.4300 9.5846 9.5846 k = 0.0492 0.0492 0.3650 ( 2430 PWs) bands (ev): -6.3750 -6.3750 -5.9490 -5.9490 2.2267 2.2267 2.8401 2.8401 3.2356 3.2356 3.3309 3.3309 4.2706 4.2706 4.3252 4.3252 5.0520 5.0520 7.2506 7.2506 7.2824 7.2824 7.8009 7.8009 8.0308 8.0308 8.1094 8.1094 8.6096 8.6096 8.7315 8.7315 9.4583 9.4583 9.5738 9.5738 k = 0.0410 0.0410 0.3650 ( 2434 PWs) bands (ev): -6.3818 -6.3818 -5.9528 -5.9528 2.2223 2.2223 2.8703 2.8703 3.2336 3.2336 3.3063 3.3063 4.2888 4.2888 4.3298 4.3298 5.0429 5.0429 7.2575 7.2575 7.2841 7.2841 7.8124 7.8124 8.0651 8.0651 8.1342 8.1342 8.5874 8.5874 8.7190 8.7190 9.4827 9.4827 9.5643 9.5643 k = 0.0328 0.0328 0.3650 ( 2438 PWs) bands (ev): -6.3874 -6.3874 -5.9558 -5.9558 2.2187 2.2187 2.8980 2.8980 3.2317 3.2317 3.2836 3.2836 4.3032 4.3032 4.3343 4.3343 5.0353 5.0353 7.2637 7.2637 7.2850 7.2850 7.8219 7.8219 8.0950 8.0950 8.1563 8.1563 8.5665 8.5665 8.7080 8.7080 9.5030 9.5030 9.5565 9.5565 k = 0.0246 0.0246 0.3650 ( 2432 PWs) bands (ev): -6.3917 -6.3917 -5.9582 -5.9582 2.2159 2.2159 2.9222 2.9222 3.2297 3.2297 3.2640 3.2640 4.3136 4.3136 4.3387 4.3387 5.0294 5.0294 7.2691 7.2691 7.2852 7.2852 7.8295 7.8295 8.1195 8.1195 8.1754 8.1754 8.5480 8.5480 8.6989 8.6989 9.5189 9.5189 9.5504 9.5504 k = 0.0164 0.0164 0.3650 ( 2426 PWs) bands (ev): -6.3948 -6.3948 -5.9599 -5.9599 2.2139 2.2139 2.9415 2.9415 3.2270 3.2270 3.2492 3.2492 4.3202 4.3202 4.3427 4.3427 5.0254 5.0254 7.2737 7.2737 7.2846 7.2846 7.8350 7.8350 8.1377 8.1377 8.1905 8.1905 8.5330 8.5330 8.6921 8.6921 9.5297 9.5297 9.5467 9.5467 k = 0.0082 0.0082 0.3650 ( 2428 PWs) bands (ev): -6.3967 -6.3967 -5.9609 -5.9609 2.2127 2.2127 2.9541 2.9541 3.2234 3.2234 3.2412 3.2412 4.3237 4.3237 4.3455 4.3455 5.0228 5.0228 7.2775 7.2775 7.2832 7.2832 7.8382 7.8382 8.1485 8.1485 8.2004 8.2004 8.5232 8.5232 8.6878 8.6878 9.5348 9.5348 9.5459 9.5459 k = 0.0000 0.0000 0.3650 ( 2436 PWs) bands (ev): -6.3973 -6.3973 -5.9612 -5.9612 2.2123 2.2123 2.9585 2.9585 3.2215 3.2215 3.2391 3.2391 4.3248 4.3248 4.3466 4.3466 5.0219 5.0219 7.2797 7.2797 7.2817 7.2817 7.8392 7.8392 8.1521 8.1521 8.2038 8.2038 8.5198 8.5198 8.6864 8.6864 9.5358 9.5358 9.5463 9.5463 k = 0.0000 0.5000-0.0000 ( 2410 PWs) bands (ev): -5.8172 -5.8172 -5.8172 -5.8172 2.4474 2.4474 2.4474 2.4474 3.4781 3.4781 3.4781 3.4781 3.7270 3.7270 3.7270 3.7270 6.4272 6.4272 6.4272 6.4272 6.6094 6.6094 6.6094 6.6094 7.0960 7.0960 7.0960 7.0960 8.7979 8.7979 8.7979 8.7979 9.2144 9.2144 9.2144 9.2144 k = 0.0000 0.5000 0.0114 ( 2410 PWs) bands (ev): -5.8171 -5.8171 -5.8171 -5.8171 2.4447 2.4447 2.4447 2.4447 3.4807 3.4807 3.4807 3.4807 3.7270 3.7270 3.7270 3.7270 6.4272 6.4272 6.4272 6.4272 6.6096 6.6096 6.6096 6.6096 7.0958 7.0958 7.0958 7.0958 8.7990 8.7990 8.7990 8.7990 9.2148 9.2148 9.2148 9.2148 k = 0.0000 0.5000 0.0228 ( 2420 PWs) bands (ev): -5.8168 -5.8168 -5.8168 -5.8168 2.4367 2.4367 2.4367 2.4367 3.4885 3.4885 3.4885 3.4885 3.7269 3.7269 3.7269 3.7269 6.4270 6.4270 6.4270 6.4270 6.6100 6.6100 6.6100 6.6100 7.0951 7.0951 7.0951 7.0951 8.8020 8.8020 8.8020 8.8020 9.2159 9.2159 9.2159 9.2159 k = 0.0000 0.5000 0.0342 ( 2420 PWs) bands (ev): -5.8164 -5.8164 -5.8164 -5.8164 2.4237 2.4237 2.4237 2.4237 3.5011 3.5011 3.5011 3.5011 3.7268 3.7268 3.7268 3.7268 6.4268 6.4268 6.4268 6.4268 6.6110 6.6110 6.6110 6.6110 7.0941 7.0941 7.0941 7.0941 8.8071 8.8071 8.8071 8.8071 9.2178 9.2178 9.2178 9.2178 k = 0.0000 0.5000 0.0456 ( 2418 PWs) bands (ev): -5.8158 -5.8158 -5.8158 -5.8158 2.4062 2.4062 2.4062 2.4062 3.5181 3.5181 3.5181 3.5181 3.7267 3.7267 3.7267 3.7267 6.4265 6.4265 6.4265 6.4265 6.6122 6.6122 6.6122 6.6122 7.0927 7.0927 7.0927 7.0927 8.8142 8.8142 8.8142 8.8142 9.2203 9.2203 9.2203 9.2203 k = 0.0000 0.5000 0.0570 ( 2416 PWs) bands (ev): -5.8150 -5.8150 -5.8150 -5.8150 2.3848 2.3848 2.3848 2.3848 3.5389 3.5389 3.5389 3.5389 3.7265 3.7265 3.7265 3.7265 6.4262 6.4262 6.4262 6.4262 6.6138 6.6138 6.6138 6.6138 7.0909 7.0909 7.0909 7.0909 8.8232 8.8232 8.8232 8.8232 9.2236 9.2236 9.2236 9.2236 k = 0.0000 0.5000 0.0684 ( 2412 PWs) bands (ev): -5.8141 -5.8141 -5.8141 -5.8141 2.3600 2.3600 2.3600 2.3600 3.5629 3.5629 3.5629 3.5629 3.7264 3.7264 3.7264 3.7264 6.4257 6.4257 6.4257 6.4257 6.6157 6.6157 6.6157 6.6157 7.0887 7.0887 7.0887 7.0887 8.8342 8.8342 8.8342 8.8342 9.2276 9.2276 9.2276 9.2276 k = 0.0000 0.5000 0.0798 ( 2402 PWs) bands (ev): -5.8130 -5.8130 -5.8130 -5.8130 2.3325 2.3325 2.3325 2.3325 3.5895 3.5895 3.5895 3.5895 3.7262 3.7262 3.7262 3.7262 6.4253 6.4253 6.4253 6.4253 6.6181 6.6181 6.6181 6.6181 7.0861 7.0861 7.0861 7.0861 8.8470 8.8470 8.8470 8.8470 9.2323 9.2323 9.2323 9.2323 k = 0.0000 0.5000 0.0912 ( 2394 PWs) bands (ev): -5.8117 -5.8117 -5.8117 -5.8117 2.3028 2.3028 2.3028 2.3028 3.6181 3.6181 3.6181 3.6181 3.7261 3.7261 3.7261 3.7261 6.4247 6.4247 6.4247 6.4247 6.6207 6.6207 6.6207 6.6207 7.0831 7.0831 7.0831 7.0831 8.8616 8.8616 8.8616 8.8616 9.2375 9.2375 9.2375 9.2375 k = 0.0000 0.5000 0.1026 ( 2398 PWs) bands (ev): -5.8104 -5.8104 -5.8104 -5.8104 2.2715 2.2715 2.2715 2.2715 3.6481 3.6481 3.6481 3.6481 3.7260 3.7260 3.7260 3.7260 6.4241 6.4241 6.4241 6.4241 6.6237 6.6237 6.6237 6.6237 7.0796 7.0796 7.0796 7.0796 8.8778 8.8778 8.8778 8.8778 9.2433 9.2433 9.2433 9.2433 k = 0.0000 0.5000 0.1140 ( 2398 PWs) bands (ev): -5.8089 -5.8089 -5.8089 -5.8089 2.2391 2.2391 2.2391 2.2391 3.6789 3.6789 3.6789 3.6789 3.7261 3.7261 3.7261 3.7261 6.4233 6.4233 6.4233 6.4233 6.6269 6.6269 6.6269 6.6269 7.0758 7.0758 7.0758 7.0758 8.8956 8.8956 8.8956 8.8956 9.2495 9.2495 9.2495 9.2495 k = 0.0000 0.5000 0.1255 ( 2406 PWs) bands (ev): -5.8074 -5.8074 -5.8074 -5.8074 2.2060 2.2060 2.2060 2.2060 3.7086 3.7086 3.7086 3.7086 3.7279 3.7279 3.7279 3.7279 6.4224 6.4224 6.4224 6.4224 6.6305 6.6305 6.6305 6.6305 7.0716 7.0716 7.0716 7.0716 8.9147 8.9147 8.9147 8.9147 9.2562 9.2562 9.2562 9.2562 k = 0.0000 0.5000 0.1369 ( 2402 PWs) bands (ev): -5.8057 -5.8057 -5.8057 -5.8057 2.1726 2.1726 2.1726 2.1726 3.7219 3.7219 3.7219 3.7219 3.7463 3.7463 3.7463 3.7463 6.4216 6.4216 6.4216 6.4216 6.6344 6.6344 6.6344 6.6344 7.0671 7.0671 7.0671 7.0671 8.9353 8.9353 8.9353 8.9353 9.2633 9.2633 9.2633 9.2633 k = 0.0000 0.5000 0.1483 ( 2402 PWs) bands (ev): -5.8040 -5.8040 -5.8040 -5.8040 2.1392 2.1392 2.1392 2.1392 3.7229 3.7229 3.7229 3.7229 3.7769 3.7769 3.7769 3.7769 6.4207 6.4207 6.4207 6.4207 6.6386 6.6386 6.6386 6.6386 7.0622 7.0622 7.0622 7.0622 8.9569 8.9569 8.9569 8.9569 9.2707 9.2707 9.2707 9.2707 k = 0.0000 0.5000 0.1597 ( 2404 PWs) bands (ev): -5.8022 -5.8022 -5.8022 -5.8022 2.1062 2.1062 2.1062 2.1062 3.7229 3.7229 3.7229 3.7229 3.8080 3.8080 3.8080 3.8080 6.4197 6.4197 6.4197 6.4197 6.6430 6.6430 6.6430 6.6430 7.0570 7.0570 7.0570 7.0570 8.9795 8.9795 8.9795 8.9795 9.2783 9.2783 9.2783 9.2783 k = 0.0000 0.5000 0.1711 ( 2404 PWs) bands (ev): -5.8004 -5.8004 -5.8004 -5.8004 2.0738 2.0738 2.0738 2.0738 3.7227 3.7227 3.7227 3.7227 3.8388 3.8388 3.8388 3.8388 6.4188 6.4188 6.4188 6.4188 6.6478 6.6478 6.6478 6.6478 7.0514 7.0514 7.0514 7.0514 9.0029 9.0029 9.0029 9.0029 9.2862 9.2862 9.2862 9.2862 k = 0.0000 0.5000 0.1825 ( 2402 PWs) bands (ev): -5.7985 -5.7985 -5.7985 -5.7985 2.0421 2.0421 2.0421 2.0421 3.7224 3.7224 3.7224 3.7224 3.8688 3.8688 3.8688 3.8688 6.4178 6.4178 6.4178 6.4178 6.6527 6.6527 6.6527 6.6527 7.0456 7.0456 7.0456 7.0456 9.0269 9.0269 9.0269 9.0269 9.2941 9.2941 9.2941 9.2941 k = 0.0000 0.5000 0.1939 ( 2406 PWs) bands (ev): -5.7967 -5.7967 -5.7967 -5.7967 2.0116 2.0116 2.0116 2.0116 3.7220 3.7220 3.7220 3.7220 3.8977 3.8977 3.8977 3.8977 6.4168 6.4168 6.4168 6.4168 6.6578 6.6578 6.6578 6.6578 7.0395 7.0395 7.0395 7.0395 9.0513 9.0513 9.0513 9.0513 9.3021 9.3021 9.3021 9.3021 k = 0.0000 0.5000 0.2053 ( 2406 PWs) bands (ev): -5.7948 -5.7948 -5.7948 -5.7948 1.9822 1.9822 1.9822 1.9822 3.7217 3.7217 3.7217 3.7217 3.9255 3.9255 3.9255 3.9255 6.4158 6.4158 6.4158 6.4158 6.6632 6.6632 6.6632 6.6632 7.0333 7.0333 7.0333 7.0333 9.0758 9.0758 9.0758 9.0758 9.3101 9.3101 9.3101 9.3101 k = 0.0000 0.5000 0.2167 ( 2402 PWs) bands (ev): -5.7930 -5.7930 -5.7930 -5.7930 1.9543 1.9543 1.9543 1.9543 3.7213 3.7213 3.7213 3.7213 3.9519 3.9519 3.9519 3.9519 6.4149 6.4149 6.4149 6.4149 6.6687 6.6687 6.6687 6.6687 7.0269 7.0269 7.0269 7.0269 9.1002 9.1002 9.1002 9.1002 9.3180 9.3180 9.3180 9.3180 k = 0.0000 0.5000 0.2281 ( 2386 PWs) bands (ev): -5.7913 -5.7913 -5.7913 -5.7913 1.9278 1.9278 1.9278 1.9278 3.7210 3.7210 3.7210 3.7210 3.9768 3.9768 3.9768 3.9768 6.4141 6.4141 6.4141 6.4141 6.6743 6.6743 6.6743 6.6743 7.0205 7.0205 7.0205 7.0205 9.1243 9.1243 9.1243 9.1243 9.3258 9.3258 9.3258 9.3258 k = 0.0000 0.5000 0.2395 ( 2392 PWs) bands (ev): -5.7896 -5.7896 -5.7896 -5.7896 1.9031 1.9031 1.9031 1.9031 3.7206 3.7206 3.7206 3.7206 4.0001 4.0001 4.0001 4.0001 6.4131 6.4131 6.4131 6.4131 6.6798 6.6798 6.6798 6.6798 7.0139 7.0139 7.0139 7.0139 9.1477 9.1477 9.1477 9.1477 9.3332 9.3332 9.3332 9.3332 k = 0.0000 0.5000 0.2509 ( 2392 PWs) bands (ev): -5.7880 -5.7880 -5.7880 -5.7880 1.8801 1.8801 1.8801 1.8801 3.7203 3.7203 3.7203 3.7203 4.0217 4.0217 4.0217 4.0217 6.4123 6.4123 6.4123 6.4123 6.6853 6.6853 6.6853 6.6853 7.0075 7.0075 7.0075 7.0075 9.1702 9.1702 9.1702 9.1702 9.3404 9.3404 9.3404 9.3404 k = 0.0000 0.5000 0.2623 ( 2400 PWs) bands (ev): -5.7865 -5.7865 -5.7865 -5.7865 1.8590 1.8590 1.8590 1.8590 3.7200 3.7200 3.7200 3.7200 4.0414 4.0414 4.0414 4.0414 6.4114 6.4114 6.4114 6.4114 6.6907 6.6907 6.6907 6.6907 7.0011 7.0011 7.0011 7.0011 9.1915 9.1915 9.1915 9.1915 9.3471 9.3471 9.3471 9.3471 k = 0.0000 0.5000 0.2737 ( 2400 PWs) bands (ev): -5.7851 -5.7851 -5.7851 -5.7851 1.8399 1.8399 1.8399 1.8399 3.7197 3.7197 3.7197 3.7197 4.0593 4.0593 4.0593 4.0593 6.4106 6.4106 6.4106 6.4106 6.6959 6.6959 6.6959 6.6959 6.9951 6.9951 6.9951 6.9951 9.2114 9.2114 9.2114 9.2114 9.3535 9.3535 9.3535 9.3535 k = 0.0000 0.5000 0.2851 ( 2400 PWs) bands (ev): -5.7839 -5.7839 -5.7839 -5.7839 1.8228 1.8228 1.8228 1.8228 3.7194 3.7194 3.7194 3.7194 4.0752 4.0752 4.0752 4.0752 6.4099 6.4099 6.4099 6.4099 6.7009 6.7009 6.7009 6.7009 6.9894 6.9894 6.9894 6.9894 9.2297 9.2297 9.2297 9.2297 9.3593 9.3593 9.3593 9.3593 k = 0.0000 0.5000 0.2965 ( 2404 PWs) bands (ev): -5.7828 -5.7828 -5.7828 -5.7828 1.8079 1.8079 1.8079 1.8079 3.7192 3.7192 3.7192 3.7192 4.0891 4.0891 4.0891 4.0891 6.4093 6.4093 6.4093 6.4093 6.7055 6.7055 6.7055 6.7055 6.9841 6.9841 6.9841 6.9841 9.2460 9.2460 9.2460 9.2460 9.3645 9.3645 9.3645 9.3645 k = 0.0000 0.5000 0.3079 ( 2404 PWs) bands (ev): -5.7818 -5.7818 -5.7818 -5.7818 1.7952 1.7952 1.7952 1.7952 3.7190 3.7190 3.7190 3.7190 4.1009 4.1009 4.1009 4.1009 6.4088 6.4088 6.4088 6.4088 6.7096 6.7096 6.7096 6.7096 6.9793 6.9793 6.9793 6.9793 9.2601 9.2601 9.2601 9.2601 9.3691 9.3691 9.3691 9.3691 k = 0.0000 0.5000 0.3193 ( 2400 PWs) bands (ev): -5.7810 -5.7810 -5.7810 -5.7810 1.7847 1.7847 1.7847 1.7847 3.7188 3.7188 3.7188 3.7188 4.1107 4.1107 4.1107 4.1107 6.4084 6.4084 6.4084 6.4084 6.7132 6.7132 6.7132 6.7132 6.9752 6.9752 6.9752 6.9752 9.2719 9.2719 9.2719 9.2719 9.3731 9.3731 9.3731 9.3731 k = 0.0000 0.5000 0.3307 ( 2400 PWs) bands (ev): -5.7804 -5.7804 -5.7804 -5.7804 1.7766 1.7766 1.7766 1.7766 3.7187 3.7187 3.7187 3.7187 4.1183 4.1183 4.1183 4.1183 6.4080 6.4080 6.4080 6.4080 6.7161 6.7161 6.7161 6.7161 6.9719 6.9719 6.9719 6.9719 9.2813 9.2813 9.2813 9.2813 9.3763 9.3763 9.3763 9.3763 k = 0.0000 0.5000 0.3421 ( 2400 PWs) bands (ev): -5.7799 -5.7799 -5.7799 -5.7799 1.7707 1.7707 1.7707 1.7707 3.7186 3.7186 3.7186 3.7186 4.1238 4.1238 4.1238 4.1238 6.4078 6.4078 6.4078 6.4078 6.7183 6.7183 6.7183 6.7183 6.9695 6.9695 6.9695 6.9695 9.2880 9.2880 9.2880 9.2880 9.3786 9.3786 9.3786 9.3786 k = 0.0000 0.5000 0.3536 ( 2404 PWs) bands (ev): -5.7796 -5.7796 -5.7796 -5.7796 1.7672 1.7672 1.7672 1.7672 3.7185 3.7185 3.7185 3.7185 4.1271 4.1271 4.1271 4.1271 6.4075 6.4075 6.4075 6.4075 6.7196 6.7196 6.7196 6.7196 6.9680 6.9680 6.9680 6.9680 9.2920 9.2920 9.2920 9.2920 9.3800 9.3800 9.3800 9.3800 k = 0.0000 0.5000 0.3650 ( 2404 PWs) bands (ev): -5.7796 -5.7796 -5.7796 -5.7796 1.7660 1.7660 1.7660 1.7660 3.7185 3.7185 3.7185 3.7185 4.1282 4.1282 4.1282 4.1282 6.4075 6.4075 6.4075 6.4075 6.7200 6.7200 6.7200 6.7200 6.9675 6.9675 6.9675 6.9675 9.2934 9.2934 9.2934 9.2934 9.3805 9.3805 9.3805 9.3805 k = 0.5000 0.5000-0.0000 ( 2412 PWs) bands (ev): -5.4521 -5.4521 -5.4521 -5.4521 1.5831 1.5831 1.5831 1.5831 4.0960 4.0960 4.0960 4.0960 4.4462 4.4462 4.4462 4.4462 5.8756 5.8756 5.8756 5.8756 6.0313 6.0313 6.0313 6.0313 7.5115 7.5115 7.5115 7.5115 7.5657 7.5657 7.5657 7.5657 8.7839 8.7839 8.7839 8.7839 k = 0.5000 0.5000 0.0114 ( 2412 PWs) bands (ev): -5.4521 -5.4521 -5.4521 -5.4521 1.5839 1.5839 1.5839 1.5839 4.0943 4.0943 4.0943 4.0943 4.4455 4.4455 4.4455 4.4455 5.8764 5.8764 5.8764 5.8764 6.0317 6.0317 6.0317 6.0317 7.5110 7.5110 7.5110 7.5110 7.5650 7.5650 7.5650 7.5650 8.7845 8.7845 8.7845 8.7845 k = 0.5000 0.5000 0.0228 ( 2412 PWs) bands (ev): -5.4520 -5.4520 -5.4520 -5.4520 1.5864 1.5864 1.5864 1.5864 4.0890 4.0890 4.0890 4.0890 4.4434 4.4434 4.4434 4.4434 5.8786 5.8786 5.8786 5.8786 6.0327 6.0327 6.0327 6.0327 7.5093 7.5093 7.5093 7.5093 7.5632 7.5632 7.5632 7.5632 8.7861 8.7861 8.7861 8.7861 k = 0.5000 0.5000 0.0342 ( 2404 PWs) bands (ev): -5.4519 -5.4519 -5.4519 -5.4519 1.5905 1.5905 1.5905 1.5905 4.0802 4.0802 4.0802 4.0802 4.4400 4.4400 4.4400 4.4400 5.8825 5.8825 5.8825 5.8825 6.0345 6.0345 6.0345 6.0345 7.5063 7.5063 7.5063 7.5063 7.5605 7.5605 7.5605 7.5605 8.7889 8.7889 8.7889 8.7889 k = 0.5000 0.5000 0.0456 ( 2392 PWs) bands (ev): -5.4518 -5.4518 -5.4518 -5.4518 1.5962 1.5962 1.5962 1.5962 4.0681 4.0681 4.0681 4.0681 4.4353 4.4353 4.4353 4.4353 5.8878 5.8878 5.8878 5.8878 6.0370 6.0370 6.0370 6.0370 7.5017 7.5017 7.5017 7.5017 7.5571 7.5571 7.5571 7.5571 8.7927 8.7927 8.7927 8.7927 k = 0.5000 0.5000 0.0570 ( 2384 PWs) bands (ev): -5.4516 -5.4516 -5.4516 -5.4516 1.6036 1.6036 1.6036 1.6036 4.0527 4.0527 4.0527 4.0527 4.4294 4.4294 4.4294 4.4294 5.8943 5.8943 5.8943 5.8943 6.0401 6.0401 6.0401 6.0401 7.4953 7.4953 7.4953 7.4953 7.5538 7.5538 7.5538 7.5538 8.7973 8.7973 8.7973 8.7973 k = 0.5000 0.5000 0.0684 ( 2384 PWs) bands (ev): -5.4513 -5.4513 -5.4513 -5.4513 1.6125 1.6125 1.6125 1.6125 4.0341 4.0341 4.0341 4.0341 4.4222 4.4222 4.4222 4.4222 5.9021 5.9021 5.9021 5.9021 6.0437 6.0437 6.0437 6.0437 7.4867 7.4867 7.4867 7.4867 7.5506 7.5506 7.5506 7.5506 8.8027 8.8027 8.8027 8.8027 k = 0.5000 0.5000 0.0798 ( 2384 PWs) bands (ev): -5.4511 -5.4511 -5.4511 -5.4511 1.6230 1.6230 1.6230 1.6230 4.0126 4.0126 4.0126 4.0126 4.4140 4.4140 4.4140 4.4140 5.9110 5.9110 5.9110 5.9110 6.0478 6.0478 6.0478 6.0478 7.4759 7.4759 7.4759 7.4759 7.5478 7.5478 7.5478 7.5478 8.8088 8.8088 8.8088 8.8088 k = 0.5000 0.5000 0.0912 ( 2384 PWs) bands (ev): -5.4508 -5.4508 -5.4508 -5.4508 1.6350 1.6350 1.6350 1.6350 3.9883 3.9883 3.9883 3.9883 4.4048 4.4048 4.4048 4.4048 5.9210 5.9210 5.9210 5.9210 6.0524 6.0524 6.0524 6.0524 7.4631 7.4631 7.4631 7.4631 7.5456 7.5456 7.5456 7.5456 8.8155 8.8155 8.8155 8.8155 k = 0.5000 0.5000 0.1026 ( 2384 PWs) bands (ev): -5.4505 -5.4505 -5.4505 -5.4505 1.6485 1.6485 1.6485 1.6485 3.9614 3.9614 3.9614 3.9614 4.3948 4.3948 4.3948 4.3948 5.9318 5.9318 5.9318 5.9318 6.0574 6.0574 6.0574 6.0574 7.4485 7.4485 7.4485 7.4485 7.5438 7.5438 7.5438 7.5438 8.8226 8.8226 8.8226 8.8226 k = 0.5000 0.5000 0.1140 ( 2388 PWs) bands (ev): -5.4501 -5.4501 -5.4501 -5.4501 1.6634 1.6634 1.6634 1.6634 3.9322 3.9322 3.9322 3.9322 4.3841 4.3841 4.3841 4.3841 5.9434 5.9434 5.9434 5.9434 6.0627 6.0627 6.0627 6.0627 7.4324 7.4324 7.4324 7.4324 7.5424 7.5424 7.5424 7.5424 8.8300 8.8300 8.8300 8.8300 k = 0.5000 0.5000 0.1255 ( 2396 PWs) bands (ev): -5.4498 -5.4498 -5.4498 -5.4498 1.6797 1.6797 1.6797 1.6797 3.9008 3.9008 3.9008 3.9008 4.3727 4.3727 4.3727 4.3727 5.9556 5.9556 5.9556 5.9556 6.0682 6.0682 6.0682 6.0682 7.4152 7.4152 7.4152 7.4152 7.5413 7.5413 7.5413 7.5413 8.8377 8.8377 8.8377 8.8377 k = 0.5000 0.5000 0.1369 ( 2388 PWs) bands (ev): -5.4494 -5.4494 -5.4494 -5.4494 1.6972 1.6972 1.6972 1.6972 3.8676 3.8676 3.8676 3.8676 4.3608 4.3608 4.3608 4.3608 5.9684 5.9684 5.9684 5.9684 6.0741 6.0741 6.0741 6.0741 7.3971 7.3971 7.3971 7.3971 7.5404 7.5404 7.5404 7.5404 8.8455 8.8455 8.8455 8.8455 k = 0.5000 0.5000 0.1483 ( 2388 PWs) bands (ev): -5.4490 -5.4490 -5.4490 -5.4490 1.7160 1.7160 1.7160 1.7160 3.8328 3.8328 3.8328 3.8328 4.3486 4.3486 4.3486 4.3486 5.9815 5.9815 5.9815 5.9815 6.0801 6.0801 6.0801 6.0801 7.3783 7.3783 7.3783 7.3783 7.5396 7.5396 7.5396 7.5396 8.8532 8.8532 8.8532 8.8532 k = 0.5000 0.5000 0.1597 ( 2396 PWs) bands (ev): -5.4486 -5.4486 -5.4486 -5.4486 1.7358 1.7358 1.7358 1.7358 3.7966 3.7966 3.7966 3.7966 4.3362 4.3362 4.3362 4.3362 5.9949 5.9949 5.9949 5.9949 6.0861 6.0861 6.0861 6.0861 7.3590 7.3590 7.3590 7.3590 7.5390 7.5390 7.5390 7.5390 8.8609 8.8609 8.8609 8.8609 k = 0.5000 0.5000 0.1711 ( 2392 PWs) bands (ev): -5.4481 -5.4481 -5.4481 -5.4481 1.7567 1.7567 1.7567 1.7567 3.7592 3.7592 3.7592 3.7592 4.3236 4.3236 4.3236 4.3236 6.0084 6.0084 6.0084 6.0084 6.0923 6.0923 6.0923 6.0923 7.3395 7.3395 7.3395 7.3395 7.5384 7.5384 7.5384 7.5384 8.8685 8.8685 8.8685 8.8685 k = 0.5000 0.5000 0.1825 ( 2400 PWs) bands (ev): -5.4477 -5.4477 -5.4477 -5.4477 1.7785 1.7785 1.7785 1.7785 3.7211 3.7211 3.7211 3.7211 4.3111 4.3111 4.3111 4.3111 6.0217 6.0217 6.0217 6.0217 6.0984 6.0984 6.0984 6.0984 7.3200 7.3200 7.3200 7.3200 7.5379 7.5379 7.5379 7.5379 8.8758 8.8758 8.8758 8.8758 k = 0.5000 0.5000 0.1939 ( 2392 PWs) bands (ev): -5.4473 -5.4473 -5.4473 -5.4473 1.8011 1.8011 1.8011 1.8011 3.6824 3.6824 3.6824 3.6824 4.2987 4.2987 4.2987 4.2987 6.0351 6.0351 6.0351 6.0351 6.1046 6.1046 6.1046 6.1046 7.3007 7.3007 7.3007 7.3007 7.5375 7.5375 7.5375 7.5375 8.8829 8.8829 8.8829 8.8829 k = 0.5000 0.5000 0.2053 ( 2392 PWs) bands (ev): -5.4468 -5.4468 -5.4468 -5.4468 1.8242 1.8242 1.8242 1.8242 3.6435 3.6435 3.6435 3.6435 4.2865 4.2865 4.2865 4.2865 6.0481 6.0481 6.0481 6.0481 6.1107 6.1107 6.1107 6.1107 7.2817 7.2817 7.2817 7.2817 7.5371 7.5371 7.5371 7.5371 8.8896 8.8896 8.8896 8.8896 k = 0.5000 0.5000 0.2167 ( 2396 PWs) bands (ev): -5.4464 -5.4464 -5.4464 -5.4464 1.8478 1.8478 1.8478 1.8478 3.6047 3.6047 3.6047 3.6047 4.2747 4.2747 4.2747 4.2747 6.0605 6.0605 6.0605 6.0605 6.1167 6.1167 6.1167 6.1167 7.2633 7.2633 7.2633 7.2633 7.5368 7.5368 7.5368 7.5368 8.8960 8.8960 8.8960 8.8960 k = 0.5000 0.5000 0.2281 ( 2396 PWs) bands (ev): -5.4460 -5.4460 -5.4460 -5.4460 1.8715 1.8715 1.8715 1.8715 3.5663 3.5663 3.5663 3.5663 4.2634 4.2634 4.2634 4.2634 6.0724 6.0724 6.0724 6.0724 6.1227 6.1227 6.1227 6.1227 7.2454 7.2454 7.2454 7.2454 7.5365 7.5365 7.5365 7.5365 8.9019 8.9019 8.9019 8.9019 k = 0.5000 0.5000 0.2395 ( 2404 PWs) bands (ev): -5.4457 -5.4457 -5.4457 -5.4457 1.8953 1.8953 1.8953 1.8953 3.5286 3.5286 3.5286 3.5286 4.2526 4.2526 4.2526 4.2526 6.0834 6.0834 6.0834 6.0834 6.1288 6.1288 6.1288 6.1288 7.2283 7.2283 7.2283 7.2283 7.5361 7.5361 7.5361 7.5361 8.9075 8.9075 8.9075 8.9075 k = 0.5000 0.5000 0.2509 ( 2420 PWs) bands (ev): -5.4453 -5.4453 -5.4453 -5.4453 1.9188 1.9188 1.9188 1.9188 3.4920 3.4920 3.4920 3.4920 4.2424 4.2424 4.2424 4.2424 6.0935 6.0935 6.0935 6.0935 6.1348 6.1348 6.1348 6.1348 7.2122 7.2122 7.2122 7.2122 7.5356 7.5356 7.5356 7.5356 8.9126 8.9126 8.9126 8.9126 k = 0.5000 0.5000 0.2623 ( 2428 PWs) bands (ev): -5.4450 -5.4450 -5.4450 -5.4450 1.9417 1.9417 1.9417 1.9417 3.4570 3.4570 3.4570 3.4570 4.2329 4.2329 4.2329 4.2329 6.1024 6.1024 6.1024 6.1024 6.1408 6.1408 6.1408 6.1408 7.1971 7.1971 7.1971 7.1971 7.5354 7.5354 7.5354 7.5354 8.9172 8.9172 8.9172 8.9172 k = 0.5000 0.5000 0.2737 ( 2428 PWs) bands (ev): -5.4446 -5.4446 -5.4446 -5.4446 1.9637 1.9637 1.9637 1.9637 3.4239 3.4239 3.4239 3.4239 4.2243 4.2243 4.2243 4.2243 6.1102 6.1102 6.1102 6.1102 6.1469 6.1469 6.1469 6.1469 7.1832 7.1832 7.1832 7.1832 7.5352 7.5352 7.5352 7.5352 8.9213 8.9213 8.9213 8.9213 k = 0.5000 0.5000 0.2851 ( 2428 PWs) bands (ev): -5.4444 -5.4444 -5.4444 -5.4444 1.9845 1.9845 1.9845 1.9845 3.3931 3.3931 3.3931 3.3931 4.2165 4.2165 4.2165 4.2165 6.1168 6.1168 6.1168 6.1168 6.1530 6.1530 6.1530 6.1530 7.1707 7.1707 7.1707 7.1707 7.5350 7.5350 7.5350 7.5350 8.9251 8.9251 8.9251 8.9251 k = 0.5000 0.5000 0.2965 ( 2428 PWs) bands (ev): -5.4441 -5.4441 -5.4441 -5.4441 2.0037 2.0037 2.0037 2.0037 3.3652 3.3652 3.3652 3.3652 4.2097 4.2097 4.2097 4.2097 6.1222 6.1222 6.1222 6.1222 6.1588 6.1588 6.1588 6.1588 7.1596 7.1596 7.1596 7.1596 7.5349 7.5349 7.5349 7.5349 8.9283 8.9283 8.9283 8.9283 k = 0.5000 0.5000 0.3079 ( 2416 PWs) bands (ev): -5.4439 -5.4439 -5.4439 -5.4439 2.0208 2.0208 2.0208 2.0208 3.3405 3.3405 3.3405 3.3405 4.2038 4.2038 4.2038 4.2038 6.1266 6.1266 6.1266 6.1266 6.1641 6.1641 6.1641 6.1641 7.1500 7.1500 7.1500 7.1500 7.5349 7.5349 7.5349 7.5349 8.9311 8.9311 8.9311 8.9311 k = 0.5000 0.5000 0.3193 ( 2416 PWs) bands (ev): -5.4437 -5.4437 -5.4437 -5.4437 2.0355 2.0355 2.0355 2.0355 3.3195 3.3195 3.3195 3.3195 4.1989 4.1989 4.1989 4.1989 6.1300 6.1300 6.1300 6.1300 6.1688 6.1688 6.1688 6.1688 7.1420 7.1420 7.1420 7.1420 7.5348 7.5348 7.5348 7.5348 8.9333 8.9333 8.9333 8.9333 k = 0.5000 0.5000 0.3307 ( 2416 PWs) bands (ev): -5.4435 -5.4435 -5.4435 -5.4435 2.0475 2.0475 2.0475 2.0475 3.3027 3.3027 3.3027 3.3027 4.1951 4.1951 4.1951 4.1951 6.1326 6.1326 6.1326 6.1326 6.1726 6.1726 6.1726 6.1726 7.1357 7.1357 7.1357 7.1357 7.5347 7.5347 7.5347 7.5347 8.9351 8.9351 8.9351 8.9351 k = 0.5000 0.5000 0.3421 ( 2400 PWs) bands (ev): -5.4434 -5.4434 -5.4434 -5.4434 2.0563 2.0563 2.0563 2.0563 3.2904 3.2904 3.2904 3.2904 4.1924 4.1924 4.1924 4.1924 6.1345 6.1345 6.1345 6.1345 6.1755 6.1755 6.1755 6.1755 7.1311 7.1311 7.1311 7.1311 7.5348 7.5348 7.5348 7.5348 8.9364 8.9364 8.9364 8.9364 k = 0.5000 0.5000 0.3536 ( 2400 PWs) bands (ev): -5.4434 -5.4434 -5.4434 -5.4434 2.0616 2.0616 2.0616 2.0616 3.2829 3.2829 3.2829 3.2829 4.1907 4.1907 4.1907 4.1907 6.1355 6.1355 6.1355 6.1355 6.1772 6.1772 6.1772 6.1772 7.1284 7.1284 7.1284 7.1284 7.5347 7.5347 7.5347 7.5347 8.9371 8.9371 8.9371 8.9371 k = 0.5000 0.5000 0.3650 ( 2400 PWs) bands (ev): -5.4433 -5.4433 -5.4433 -5.4433 2.0635 2.0635 2.0635 2.0635 3.2804 3.2804 3.2804 3.2804 4.1901 4.1901 4.1901 4.1901 6.1359 6.1359 6.1359 6.1359 6.1778 6.1778 6.1778 6.1778 7.1274 7.1274 7.1274 7.1274 7.5347 7.5347 7.5347 7.5347 8.9374 8.9374 8.9374 8.9374 Writing output data file FeS.save init_run : 0.16s CPU 0.91s WALL ( 1 calls) electrons : 75.68s CPU 77.31s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 75.67s CPU 77.30s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.04s WALL ( 399 calls) cegterg : 66.51s CPU 67.75s WALL ( 399 calls) Called by sum_band: Called by *egterg: h_psi : 41.78s CPU 42.97s WALL ( 5259 calls) s_psi : 3.33s CPU 3.40s WALL ( 5259 calls) g_psi : 0.11s CPU 0.10s WALL ( 4461 calls) cdiaghg : 22.32s CPU 22.41s WALL ( 4860 calls) cegterg:over : 2.20s CPU 2.33s WALL ( 4461 calls) cegterg:upda : 1.49s CPU 1.50s WALL ( 4461 calls) cegterg:last : 1.02s CPU 1.01s WALL ( 1197 calls) cdiaghg:chol : 1.35s CPU 1.22s WALL ( 4860 calls) cdiaghg:inve : 0.71s CPU 0.65s WALL ( 4860 calls) cdiaghg:para : 1.22s CPU 1.27s WALL ( 9720 calls) Called by h_psi: h_psi:vloc : 34.90s CPU 35.89s WALL ( 5259 calls) h_psi:vnl : 6.82s CPU 7.00s WALL ( 5259 calls) add_vuspsi : 3.87s CPU 4.01s WALL ( 5259 calls) General routines calbec : 2.94s CPU 2.98s WALL ( 5259 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 33.18s CPU 34.04s WALL ( 602916 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.16s CPU 0.14s WALL ( 798 calls) Parallel routines fft_scatter : 14.16s CPU 14.70s WALL ( 602939 calls) PWSCF : 1m27.10s CPU 1m39.18s WALL This run was terminated on: 18:26: 8 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=