Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:14: 6 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: ./ZrSiSe.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 20 6 978 978 158 Max 21 21 7 989 989 167 Sum 749 749 221 35467 35467 5819 bravais-lattice index = 14 lattice parameter (alat) = 6.8484 a.u. unit-cell volume = 740.9334 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.848367 celldm(2)= 1.000000 celldm(3)= 2.306843 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.306843 ) 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 0.433493 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Se 6.00 78.96000 Se( 1.00) Si 4.00 28.08550 Si( 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= 366 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 2) = ( 0.0000000 0.0113636 -0.0000000), wk = 0.0027322 k( 3) = ( 0.0000000 0.0227273 -0.0000000), wk = 0.0027322 k( 4) = ( 0.0000000 0.0340909 -0.0000000), wk = 0.0027322 k( 5) = ( 0.0000000 0.0454546 -0.0000000), wk = 0.0027322 k( 6) = ( 0.0000000 0.0568182 -0.0000000), wk = 0.0027322 k( 7) = ( 0.0000000 0.0681818 -0.0000000), wk = 0.0027322 k( 8) = ( 0.0000000 0.0795455 -0.0000000), wk = 0.0027322 k( 9) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0027322 k( 10) = ( 0.0000000 0.1022727 -0.0000000), wk = 0.0027322 k( 11) = ( 0.0000000 0.1136364 -0.0000000), wk = 0.0027322 k( 12) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0027322 k( 13) = ( 0.0000000 0.1363636 -0.0000000), wk = 0.0027322 k( 14) = ( 0.0000000 0.1477273 -0.0000000), wk = 0.0027322 k( 15) = ( 0.0000000 0.1590909 -0.0000000), wk = 0.0027322 k( 16) = ( 0.0000000 0.1704546 -0.0000000), wk = 0.0027322 k( 17) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0027322 k( 18) = ( 0.0000000 0.1931818 -0.0000000), wk = 0.0027322 k( 19) = ( 0.0000000 0.2045454 -0.0000000), wk = 0.0027322 k( 20) = ( 0.0000000 0.2159091 -0.0000000), wk = 0.0027322 k( 21) = ( 0.0000000 0.2272727 -0.0000000), wk = 0.0027322 k( 22) = ( 0.0000000 0.2386364 -0.0000000), wk = 0.0027322 k( 23) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0027322 k( 24) = ( 0.0000000 0.2613636 -0.0000000), wk = 0.0027322 k( 25) = ( 0.0000000 0.2727273 -0.0000000), wk = 0.0027322 k( 26) = ( 0.0000000 0.2840909 -0.0000000), wk = 0.0027322 k( 27) = ( 0.0000000 0.2954545 -0.0000000), wk = 0.0027322 k( 28) = ( 0.0000000 0.3068182 -0.0000000), wk = 0.0027322 k( 29) = ( 0.0000000 0.3181818 -0.0000000), wk = 0.0027322 k( 30) = ( 0.0000000 0.3295455 -0.0000000), wk = 0.0027322 k( 31) = ( 0.0000000 0.3409091 -0.0000000), wk = 0.0027322 k( 32) = ( 0.0000000 0.3522727 -0.0000000), wk = 0.0027322 k( 33) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0027322 k( 34) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0027322 k( 35) = ( 0.0000000 0.3863636 -0.0000000), wk = 0.0027322 k( 36) = ( 0.0000000 0.3977273 -0.0000000), wk = 0.0027322 k( 37) = ( 0.0000000 0.4090909 -0.0000000), wk = 0.0027322 k( 38) = ( 0.0000000 0.4204545 -0.0000000), wk = 0.0027322 k( 39) = ( 0.0000000 0.4318182 -0.0000000), wk = 0.0027322 k( 40) = ( 0.0000000 0.4431818 -0.0000000), wk = 0.0027322 k( 41) = ( 0.0000000 0.4545455 -0.0000000), wk = 0.0027322 k( 42) = ( 0.0000000 0.4659091 -0.0000000), wk = 0.0027322 k( 43) = ( 0.0000000 0.4772727 -0.0000000), wk = 0.0027322 k( 44) = ( 0.0000000 0.4886364 -0.0000000), wk = 0.0027322 k( 45) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027322 k( 46) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027322 k( 47) = ( 0.0113636 0.5000000 -0.0000000), wk = 0.0027322 k( 48) = ( 0.0227273 0.5000000 -0.0000000), wk = 0.0027322 k( 49) = ( 0.0340909 0.5000000 -0.0000000), wk = 0.0027322 k( 50) = ( 0.0454546 0.5000000 -0.0000000), wk = 0.0027322 k( 51) = ( 0.0568182 0.5000000 -0.0000000), wk = 0.0027322 k( 52) = ( 0.0681818 0.5000000 -0.0000000), wk = 0.0027322 k( 53) = ( 0.0795455 0.5000000 -0.0000000), wk = 0.0027322 k( 54) = ( 0.0909091 0.5000000 -0.0000000), wk = 0.0027322 k( 55) = ( 0.1022727 0.5000000 -0.0000000), wk = 0.0027322 k( 56) = ( 0.1136364 0.5000000 -0.0000000), wk = 0.0027322 k( 57) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0027322 k( 58) = ( 0.1363636 0.5000000 -0.0000000), wk = 0.0027322 k( 59) = ( 0.1477273 0.5000000 -0.0000000), wk = 0.0027322 k( 60) = ( 0.1590909 0.5000000 -0.0000000), wk = 0.0027322 k( 61) = ( 0.1704546 0.5000000 -0.0000000), wk = 0.0027322 k( 62) = ( 0.1818182 0.5000000 -0.0000000), wk = 0.0027322 k( 63) = ( 0.1931818 0.5000000 -0.0000000), wk = 0.0027322 k( 64) = ( 0.2045454 0.5000000 -0.0000000), wk = 0.0027322 k( 65) = ( 0.2159091 0.5000000 -0.0000000), wk = 0.0027322 k( 66) = ( 0.2272727 0.5000000 -0.0000000), wk = 0.0027322 k( 67) = ( 0.2386364 0.5000000 -0.0000000), wk = 0.0027322 k( 68) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0027322 k( 69) = ( 0.2613636 0.5000000 -0.0000000), wk = 0.0027322 k( 70) = ( 0.2727273 0.5000000 -0.0000000), wk = 0.0027322 k( 71) = ( 0.2840909 0.5000000 -0.0000000), wk = 0.0027322 k( 72) = ( 0.2954545 0.5000000 -0.0000000), wk = 0.0027322 k( 73) = ( 0.3068182 0.5000000 -0.0000000), wk = 0.0027322 k( 74) = ( 0.3181818 0.5000000 -0.0000000), wk = 0.0027322 k( 75) = ( 0.3295455 0.5000000 -0.0000000), wk = 0.0027322 k( 76) = ( 0.3409091 0.5000000 -0.0000000), wk = 0.0027322 k( 77) = ( 0.3522727 0.5000000 -0.0000000), wk = 0.0027322 k( 78) = ( 0.3636364 0.5000000 -0.0000000), wk = 0.0027322 k( 79) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0027322 k( 80) = ( 0.3863636 0.5000000 -0.0000000), wk = 0.0027322 k( 81) = ( 0.3977273 0.5000000 -0.0000000), wk = 0.0027322 k( 82) = ( 0.4090909 0.5000000 -0.0000000), wk = 0.0027322 k( 83) = ( 0.4204545 0.5000000 -0.0000000), wk = 0.0027322 k( 84) = ( 0.4318182 0.5000000 -0.0000000), wk = 0.0027322 k( 85) = ( 0.4431818 0.5000000 -0.0000000), wk = 0.0027322 k( 86) = ( 0.4545455 0.5000000 -0.0000000), wk = 0.0027322 k( 87) = ( 0.4659091 0.5000000 -0.0000000), wk = 0.0027322 k( 88) = ( 0.4772727 0.5000000 -0.0000000), wk = 0.0027322 k( 89) = ( 0.4886364 0.5000000 -0.0000000), wk = 0.0027322 k( 90) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027322 k( 91) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027322 k( 92) = ( 0.4919355 0.4919355 -0.0000000), wk = 0.0027322 k( 93) = ( 0.4838710 0.4838710 -0.0000000), wk = 0.0027322 k( 94) = ( 0.4758064 0.4758064 -0.0000000), wk = 0.0027322 k( 95) = ( 0.4677419 0.4677419 -0.0000000), wk = 0.0027322 k( 96) = ( 0.4596774 0.4596774 -0.0000000), wk = 0.0027322 k( 97) = ( 0.4516129 0.4516129 -0.0000000), wk = 0.0027322 k( 98) = ( 0.4435484 0.4435484 -0.0000000), wk = 0.0027322 k( 99) = ( 0.4354839 0.4354839 -0.0000000), wk = 0.0027322 k( 100) = ( 0.4274193 0.4274193 -0.0000000), wk = 0.0027322 k( 101) = ( 0.4193548 0.4193548 -0.0000000), wk = 0.0027322 k( 102) = ( 0.4112903 0.4112903 -0.0000000), wk = 0.0027322 k( 103) = ( 0.4032258 0.4032258 -0.0000000), wk = 0.0027322 k( 104) = ( 0.3951613 0.3951613 -0.0000000), wk = 0.0027322 k( 105) = ( 0.3870968 0.3870968 -0.0000000), wk = 0.0027322 k( 106) = ( 0.3790323 0.3790323 -0.0000000), wk = 0.0027322 k( 107) = ( 0.3709677 0.3709677 -0.0000000), wk = 0.0027322 k( 108) = ( 0.3629032 0.3629032 -0.0000000), wk = 0.0027322 k( 109) = ( 0.3548387 0.3548387 -0.0000000), wk = 0.0027322 k( 110) = ( 0.3467742 0.3467742 -0.0000000), wk = 0.0027322 k( 111) = ( 0.3387097 0.3387097 -0.0000000), wk = 0.0027322 k( 112) = ( 0.3306452 0.3306452 -0.0000000), wk = 0.0027322 k( 113) = ( 0.3225807 0.3225806 -0.0000000), wk = 0.0027322 k( 114) = ( 0.3145161 0.3145161 -0.0000000), wk = 0.0027322 k( 115) = ( 0.3064516 0.3064516 -0.0000000), wk = 0.0027322 k( 116) = ( 0.2983871 0.2983871 -0.0000000), wk = 0.0027322 k( 117) = ( 0.2903226 0.2903226 -0.0000000), wk = 0.0027322 k( 118) = ( 0.2822581 0.2822581 -0.0000000), wk = 0.0027322 k( 119) = ( 0.2741936 0.2741936 -0.0000000), wk = 0.0027322 k( 120) = ( 0.2661290 0.2661290 -0.0000000), wk = 0.0027322 k( 121) = ( 0.2580645 0.2580645 -0.0000000), wk = 0.0027322 k( 122) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0027322 k( 123) = ( 0.2419355 0.2419355 -0.0000000), wk = 0.0027322 k( 124) = ( 0.2338710 0.2338710 -0.0000000), wk = 0.0027322 k( 125) = ( 0.2258064 0.2258064 -0.0000000), wk = 0.0027322 k( 126) = ( 0.2177419 0.2177419 -0.0000000), wk = 0.0027322 k( 127) = ( 0.2096774 0.2096774 -0.0000000), wk = 0.0027322 k( 128) = ( 0.2016129 0.2016129 -0.0000000), wk = 0.0027322 k( 129) = ( 0.1935484 0.1935484 -0.0000000), wk = 0.0027322 k( 130) = ( 0.1854839 0.1854839 -0.0000000), wk = 0.0027322 k( 131) = ( 0.1774194 0.1774193 -0.0000000), wk = 0.0027322 k( 132) = ( 0.1693548 0.1693548 -0.0000000), wk = 0.0027322 k( 133) = ( 0.1612903 0.1612903 -0.0000000), wk = 0.0027322 k( 134) = ( 0.1532258 0.1532258 -0.0000000), wk = 0.0027322 k( 135) = ( 0.1451613 0.1451613 -0.0000000), wk = 0.0027322 k( 136) = ( 0.1370968 0.1370968 -0.0000000), wk = 0.0027322 k( 137) = ( 0.1290323 0.1290323 -0.0000000), wk = 0.0027322 k( 138) = ( 0.1209677 0.1209677 -0.0000000), wk = 0.0027322 k( 139) = ( 0.1129032 0.1129032 -0.0000000), wk = 0.0027322 k( 140) = ( 0.1048387 0.1048387 -0.0000000), wk = 0.0027322 k( 141) = ( 0.0967742 0.0967742 -0.0000000), wk = 0.0027322 k( 142) = ( 0.0887097 0.0887097 -0.0000000), wk = 0.0027322 k( 143) = ( 0.0806452 0.0806452 -0.0000000), wk = 0.0027322 k( 144) = ( 0.0725806 0.0725806 -0.0000000), wk = 0.0027322 k( 145) = ( 0.0645161 0.0645161 -0.0000000), wk = 0.0027322 k( 146) = ( 0.0564516 0.0564516 -0.0000000), wk = 0.0027322 k( 147) = ( 0.0483871 0.0483871 -0.0000000), wk = 0.0027322 k( 148) = ( 0.0403226 0.0403226 -0.0000000), wk = 0.0027322 k( 149) = ( 0.0322581 0.0322581 -0.0000000), wk = 0.0027322 k( 150) = ( 0.0241936 0.0241935 -0.0000000), wk = 0.0027322 k( 151) = ( 0.0161290 0.0161290 -0.0000000), wk = 0.0027322 k( 152) = ( 0.0080645 0.0080645 -0.0000000), wk = 0.0027322 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 155) = ( 0.0000000 0.0000000 0.0114077), wk = 0.0027322 k( 156) = ( 0.0000000 0.0000000 0.0228154), wk = 0.0027322 k( 157) = ( 0.0000000 0.0000000 0.0342231), wk = 0.0027322 k( 158) = ( 0.0000000 0.0000000 0.0456308), wk = 0.0027322 k( 159) = ( 0.0000000 0.0000000 0.0570385), wk = 0.0027322 k( 160) = ( 0.0000000 0.0000000 0.0684462), wk = 0.0027322 k( 161) = ( 0.0000000 0.0000000 0.0798539), wk = 0.0027322 k( 162) = ( 0.0000000 0.0000000 0.0912616), wk = 0.0027322 k( 163) = ( 0.0000000 0.0000000 0.1026694), wk = 0.0027322 k( 164) = ( 0.0000000 0.0000000 0.1140771), wk = 0.0027322 k( 165) = ( 0.0000000 0.0000000 0.1254848), wk = 0.0027322 k( 166) = ( 0.0000000 0.0000000 0.1368925), wk = 0.0027322 k( 167) = ( 0.0000000 0.0000000 0.1483002), wk = 0.0027322 k( 168) = ( 0.0000000 0.0000000 0.1597079), wk = 0.0027322 k( 169) = ( 0.0000000 0.0000000 0.1711156), wk = 0.0027322 k( 170) = ( 0.0000000 0.0000000 0.1825233), wk = 0.0027322 k( 171) = ( 0.0000000 0.0000000 0.1939310), wk = 0.0027322 k( 172) = ( 0.0000000 0.0000000 0.2053387), wk = 0.0027322 k( 173) = ( 0.0000000 0.0000000 0.2167464), wk = 0.0027322 k( 174) = ( 0.0000000 0.0000000 0.2167464), wk = 0.0027322 k( 175) = ( 0.0000000 0.0113636 0.2167464), wk = 0.0027322 k( 176) = ( 0.0000000 0.0227273 0.2167464), wk = 0.0027322 k( 177) = ( 0.0000000 0.0340909 0.2167464), wk = 0.0027322 k( 178) = ( 0.0000000 0.0454546 0.2167464), wk = 0.0027322 k( 179) = ( 0.0000000 0.0568182 0.2167464), wk = 0.0027322 k( 180) = ( 0.0000000 0.0681818 0.2167464), wk = 0.0027322 k( 181) = ( 0.0000000 0.0795455 0.2167464), wk = 0.0027322 k( 182) = ( 0.0000000 0.0909091 0.2167464), wk = 0.0027322 k( 183) = ( 0.0000000 0.1022727 0.2167464), wk = 0.0027322 k( 184) = ( 0.0000000 0.1136364 0.2167464), wk = 0.0027322 k( 185) = ( 0.0000000 0.1250000 0.2167464), wk = 0.0027322 k( 186) = ( 0.0000000 0.1363636 0.2167464), wk = 0.0027322 k( 187) = ( 0.0000000 0.1477273 0.2167464), wk = 0.0027322 k( 188) = ( 0.0000000 0.1590909 0.2167464), wk = 0.0027322 k( 189) = ( 0.0000000 0.1704546 0.2167464), wk = 0.0027322 k( 190) = ( 0.0000000 0.1818182 0.2167464), wk = 0.0027322 k( 191) = ( 0.0000000 0.1931818 0.2167464), wk = 0.0027322 k( 192) = ( 0.0000000 0.2045454 0.2167464), wk = 0.0027322 k( 193) = ( 0.0000000 0.2159091 0.2167464), wk = 0.0027322 k( 194) = ( 0.0000000 0.2272727 0.2167464), wk = 0.0027322 k( 195) = ( 0.0000000 0.2386364 0.2167464), wk = 0.0027322 k( 196) = ( 0.0000000 0.2500000 0.2167464), wk = 0.0027322 k( 197) = ( 0.0000000 0.2613636 0.2167464), wk = 0.0027322 k( 198) = ( 0.0000000 0.2727273 0.2167464), wk = 0.0027322 k( 199) = ( 0.0000000 0.2840909 0.2167464), wk = 0.0027322 k( 200) = ( 0.0000000 0.2954545 0.2167464), wk = 0.0027322 k( 201) = ( 0.0000000 0.3068182 0.2167464), wk = 0.0027322 k( 202) = ( 0.0000000 0.3181818 0.2167464), wk = 0.0027322 k( 203) = ( 0.0000000 0.3295455 0.2167464), wk = 0.0027322 k( 204) = ( 0.0000000 0.3409091 0.2167464), wk = 0.0027322 k( 205) = ( 0.0000000 0.3522727 0.2167464), wk = 0.0027322 k( 206) = ( 0.0000000 0.3636364 0.2167464), wk = 0.0027322 k( 207) = ( 0.0000000 0.3750000 0.2167464), wk = 0.0027322 k( 208) = ( 0.0000000 0.3863636 0.2167464), wk = 0.0027322 k( 209) = ( 0.0000000 0.3977273 0.2167464), wk = 0.0027322 k( 210) = ( 0.0000000 0.4090909 0.2167464), wk = 0.0027322 k( 211) = ( 0.0000000 0.4204545 0.2167464), wk = 0.0027322 k( 212) = ( 0.0000000 0.4318182 0.2167464), wk = 0.0027322 k( 213) = ( 0.0000000 0.4431818 0.2167464), wk = 0.0027322 k( 214) = ( 0.0000000 0.4545455 0.2167464), wk = 0.0027322 k( 215) = ( 0.0000000 0.4659091 0.2167464), wk = 0.0027322 k( 216) = ( 0.0000000 0.4772727 0.2167464), wk = 0.0027322 k( 217) = ( 0.0000000 0.4886364 0.2167464), wk = 0.0027322 k( 218) = ( 0.0000000 0.5000000 0.2167464), wk = 0.0027322 k( 219) = ( 0.0000000 0.5000000 0.2167464), wk = 0.0027322 k( 220) = ( 0.0113636 0.5000000 0.2167464), wk = 0.0027322 k( 221) = ( 0.0227273 0.5000000 0.2167464), wk = 0.0027322 k( 222) = ( 0.0340909 0.5000000 0.2167464), wk = 0.0027322 k( 223) = ( 0.0454546 0.5000000 0.2167464), wk = 0.0027322 k( 224) = ( 0.0568182 0.5000000 0.2167464), wk = 0.0027322 k( 225) = ( 0.0681818 0.5000000 0.2167464), wk = 0.0027322 k( 226) = ( 0.0795455 0.5000000 0.2167464), wk = 0.0027322 k( 227) = ( 0.0909091 0.5000000 0.2167464), wk = 0.0027322 k( 228) = ( 0.1022727 0.5000000 0.2167464), wk = 0.0027322 k( 229) = ( 0.1136364 0.5000000 0.2167464), wk = 0.0027322 k( 230) = ( 0.1250000 0.5000000 0.2167464), wk = 0.0027322 k( 231) = ( 0.1363636 0.5000000 0.2167464), wk = 0.0027322 k( 232) = ( 0.1477273 0.5000000 0.2167464), wk = 0.0027322 k( 233) = ( 0.1590909 0.5000000 0.2167464), wk = 0.0027322 k( 234) = ( 0.1704546 0.5000000 0.2167464), wk = 0.0027322 k( 235) = ( 0.1818182 0.5000000 0.2167464), wk = 0.0027322 k( 236) = ( 0.1931818 0.5000000 0.2167464), wk = 0.0027322 k( 237) = ( 0.2045454 0.5000000 0.2167464), wk = 0.0027322 k( 238) = ( 0.2159091 0.5000000 0.2167464), wk = 0.0027322 k( 239) = ( 0.2272727 0.5000000 0.2167464), wk = 0.0027322 k( 240) = ( 0.2386364 0.5000000 0.2167464), wk = 0.0027322 k( 241) = ( 0.2500000 0.5000000 0.2167464), wk = 0.0027322 k( 242) = ( 0.2613636 0.5000000 0.2167464), wk = 0.0027322 k( 243) = ( 0.2727273 0.5000000 0.2167464), wk = 0.0027322 k( 244) = ( 0.2840909 0.5000000 0.2167464), wk = 0.0027322 k( 245) = ( 0.2954545 0.5000000 0.2167464), wk = 0.0027322 k( 246) = ( 0.3068182 0.5000000 0.2167464), wk = 0.0027322 k( 247) = ( 0.3181818 0.5000000 0.2167464), wk = 0.0027322 k( 248) = ( 0.3295455 0.5000000 0.2167464), wk = 0.0027322 k( 249) = ( 0.3409091 0.5000000 0.2167464), wk = 0.0027322 k( 250) = ( 0.3522727 0.5000000 0.2167464), wk = 0.0027322 k( 251) = ( 0.3636364 0.5000000 0.2167464), wk = 0.0027322 k( 252) = ( 0.3750000 0.5000000 0.2167464), wk = 0.0027322 k( 253) = ( 0.3863636 0.5000000 0.2167464), wk = 0.0027322 k( 254) = ( 0.3977273 0.5000000 0.2167464), wk = 0.0027322 k( 255) = ( 0.4090909 0.5000000 0.2167464), wk = 0.0027322 k( 256) = ( 0.4204545 0.5000000 0.2167464), wk = 0.0027322 k( 257) = ( 0.4318182 0.5000000 0.2167464), wk = 0.0027322 k( 258) = ( 0.4431818 0.5000000 0.2167464), wk = 0.0027322 k( 259) = ( 0.4545455 0.5000000 0.2167464), wk = 0.0027322 k( 260) = ( 0.4659091 0.5000000 0.2167464), wk = 0.0027322 k( 261) = ( 0.4772727 0.5000000 0.2167464), wk = 0.0027322 k( 262) = ( 0.4886364 0.5000000 0.2167464), wk = 0.0027322 k( 263) = ( 0.5000000 0.5000000 0.2167464), wk = 0.0027322 k( 264) = ( 0.5000000 0.5000000 0.2167464), wk = 0.0027322 k( 265) = ( 0.4919355 0.4919355 0.2167464), wk = 0.0027322 k( 266) = ( 0.4838710 0.4838710 0.2167464), wk = 0.0027322 k( 267) = ( 0.4758064 0.4758064 0.2167464), wk = 0.0027322 k( 268) = ( 0.4677419 0.4677419 0.2167464), wk = 0.0027322 k( 269) = ( 0.4596774 0.4596774 0.2167464), wk = 0.0027322 k( 270) = ( 0.4516129 0.4516129 0.2167464), wk = 0.0027322 k( 271) = ( 0.4435484 0.4435484 0.2167464), wk = 0.0027322 k( 272) = ( 0.4354839 0.4354839 0.2167464), wk = 0.0027322 k( 273) = ( 0.4274193 0.4274193 0.2167464), wk = 0.0027322 k( 274) = ( 0.4193548 0.4193548 0.2167464), wk = 0.0027322 k( 275) = ( 0.4112903 0.4112903 0.2167464), wk = 0.0027322 k( 276) = ( 0.4032258 0.4032258 0.2167464), wk = 0.0027322 k( 277) = ( 0.3951613 0.3951613 0.2167464), wk = 0.0027322 k( 278) = ( 0.3870968 0.3870968 0.2167464), wk = 0.0027322 k( 279) = ( 0.3790323 0.3790323 0.2167464), wk = 0.0027322 k( 280) = ( 0.3709677 0.3709677 0.2167464), wk = 0.0027322 k( 281) = ( 0.3629032 0.3629032 0.2167464), wk = 0.0027322 k( 282) = ( 0.3548387 0.3548387 0.2167464), wk = 0.0027322 k( 283) = ( 0.3467742 0.3467742 0.2167464), wk = 0.0027322 k( 284) = ( 0.3387097 0.3387097 0.2167464), wk = 0.0027322 k( 285) = ( 0.3306452 0.3306452 0.2167464), wk = 0.0027322 k( 286) = ( 0.3225807 0.3225806 0.2167464), wk = 0.0027322 k( 287) = ( 0.3145161 0.3145161 0.2167464), wk = 0.0027322 k( 288) = ( 0.3064516 0.3064516 0.2167464), wk = 0.0027322 k( 289) = ( 0.2983871 0.2983871 0.2167464), wk = 0.0027322 k( 290) = ( 0.2903226 0.2903226 0.2167464), wk = 0.0027322 k( 291) = ( 0.2822581 0.2822581 0.2167464), wk = 0.0027322 k( 292) = ( 0.2741936 0.2741936 0.2167464), wk = 0.0027322 k( 293) = ( 0.2661290 0.2661290 0.2167464), wk = 0.0027322 k( 294) = ( 0.2580645 0.2580645 0.2167464), wk = 0.0027322 k( 295) = ( 0.2500000 0.2500000 0.2167464), wk = 0.0027322 k( 296) = ( 0.2419355 0.2419355 0.2167464), wk = 0.0027322 k( 297) = ( 0.2338710 0.2338710 0.2167464), wk = 0.0027322 k( 298) = ( 0.2258064 0.2258064 0.2167464), wk = 0.0027322 k( 299) = ( 0.2177419 0.2177419 0.2167464), wk = 0.0027322 k( 300) = ( 0.2096774 0.2096774 0.2167464), wk = 0.0027322 k( 301) = ( 0.2016129 0.2016129 0.2167464), wk = 0.0027322 k( 302) = ( 0.1935484 0.1935484 0.2167464), wk = 0.0027322 k( 303) = ( 0.1854839 0.1854839 0.2167464), wk = 0.0027322 k( 304) = ( 0.1774194 0.1774193 0.2167464), wk = 0.0027322 k( 305) = ( 0.1693548 0.1693548 0.2167464), wk = 0.0027322 k( 306) = ( 0.1612903 0.1612903 0.2167464), wk = 0.0027322 k( 307) = ( 0.1532258 0.1532258 0.2167464), wk = 0.0027322 k( 308) = ( 0.1451613 0.1451613 0.2167464), wk = 0.0027322 k( 309) = ( 0.1370968 0.1370968 0.2167464), wk = 0.0027322 k( 310) = ( 0.1290323 0.1290323 0.2167464), wk = 0.0027322 k( 311) = ( 0.1209677 0.1209677 0.2167464), wk = 0.0027322 k( 312) = ( 0.1129032 0.1129032 0.2167464), wk = 0.0027322 k( 313) = ( 0.1048387 0.1048387 0.2167464), wk = 0.0027322 k( 314) = ( 0.0967742 0.0967742 0.2167464), wk = 0.0027322 k( 315) = ( 0.0887097 0.0887097 0.2167464), wk = 0.0027322 k( 316) = ( 0.0806452 0.0806452 0.2167464), wk = 0.0027322 k( 317) = ( 0.0725806 0.0725806 0.2167464), wk = 0.0027322 k( 318) = ( 0.0645161 0.0645161 0.2167464), wk = 0.0027322 k( 319) = ( 0.0564516 0.0564516 0.2167464), wk = 0.0027322 k( 320) = ( 0.0483871 0.0483871 0.2167464), wk = 0.0027322 k( 321) = ( 0.0403226 0.0403226 0.2167464), wk = 0.0027322 k( 322) = ( 0.0322581 0.0322581 0.2167464), wk = 0.0027322 k( 323) = ( 0.0241936 0.0241935 0.2167464), wk = 0.0027322 k( 324) = ( 0.0161290 0.0161290 0.2167464), wk = 0.0027322 k( 325) = ( 0.0080645 0.0080645 0.2167464), wk = 0.0027322 k( 326) = ( 0.0000000 0.0000000 0.2167464), wk = 0.0027322 k( 327) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027322 k( 328) = ( 0.0000000 0.5000000 0.0114077), wk = 0.0027322 k( 329) = ( 0.0000000 0.5000000 0.0228154), wk = 0.0027322 k( 330) = ( 0.0000000 0.5000000 0.0342231), wk = 0.0027322 k( 331) = ( 0.0000000 0.5000000 0.0456308), wk = 0.0027322 k( 332) = ( 0.0000000 0.5000000 0.0570385), wk = 0.0027322 k( 333) = ( 0.0000000 0.5000000 0.0684462), wk = 0.0027322 k( 334) = ( 0.0000000 0.5000000 0.0798539), wk = 0.0027322 k( 335) = ( 0.0000000 0.5000000 0.0912616), wk = 0.0027322 k( 336) = ( 0.0000000 0.5000000 0.1026694), wk = 0.0027322 k( 337) = ( 0.0000000 0.5000000 0.1140771), wk = 0.0027322 k( 338) = ( 0.0000000 0.5000000 0.1254848), wk = 0.0027322 k( 339) = ( 0.0000000 0.5000000 0.1368925), wk = 0.0027322 k( 340) = ( 0.0000000 0.5000000 0.1483002), wk = 0.0027322 k( 341) = ( 0.0000000 0.5000000 0.1597079), wk = 0.0027322 k( 342) = ( 0.0000000 0.5000000 0.1711156), wk = 0.0027322 k( 343) = ( 0.0000000 0.5000000 0.1825233), wk = 0.0027322 k( 344) = ( 0.0000000 0.5000000 0.1939310), wk = 0.0027322 k( 345) = ( 0.0000000 0.5000000 0.2053387), wk = 0.0027322 k( 346) = ( 0.0000000 0.5000000 0.2167464), wk = 0.0027322 k( 347) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027322 k( 348) = ( 0.5000000 0.5000000 0.0114077), wk = 0.0027322 k( 349) = ( 0.5000000 0.5000000 0.0228154), wk = 0.0027322 k( 350) = ( 0.5000000 0.5000000 0.0342231), wk = 0.0027322 k( 351) = ( 0.5000000 0.5000000 0.0456308), wk = 0.0027322 k( 352) = ( 0.5000000 0.5000000 0.0570385), wk = 0.0027322 k( 353) = ( 0.5000000 0.5000000 0.0684462), wk = 0.0027322 k( 354) = ( 0.5000000 0.5000000 0.0798539), wk = 0.0027322 k( 355) = ( 0.5000000 0.5000000 0.0912616), wk = 0.0027322 k( 356) = ( 0.5000000 0.5000000 0.1026694), wk = 0.0027322 k( 357) = ( 0.5000000 0.5000000 0.1140771), wk = 0.0027322 k( 358) = ( 0.5000000 0.5000000 0.1254848), wk = 0.0027322 k( 359) = ( 0.5000000 0.5000000 0.1368925), wk = 0.0027322 k( 360) = ( 0.5000000 0.5000000 0.1483002), wk = 0.0027322 k( 361) = ( 0.5000000 0.5000000 0.1597079), wk = 0.0027322 k( 362) = ( 0.5000000 0.5000000 0.1711156), wk = 0.0027322 k( 363) = ( 0.5000000 0.5000000 0.1825233), wk = 0.0027322 k( 364) = ( 0.5000000 0.5000000 0.1939310), wk = 0.0027322 k( 365) = ( 0.5000000 0.5000000 0.2053387), wk = 0.0027322 k( 366) = ( 0.5000000 0.5000000 0.2167464), wk = 0.0027322 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 2) = ( 0.0000000 0.0113636 0.0000000), wk = 0.0027322 k( 3) = ( 0.0000000 0.0227273 0.0000000), wk = 0.0027322 k( 4) = ( 0.0000000 0.0340909 -0.0000000), wk = 0.0027322 k( 5) = ( 0.0000000 0.0454546 -0.0000000), wk = 0.0027322 k( 6) = ( 0.0000000 0.0568182 -0.0000000), wk = 0.0027322 k( 7) = ( 0.0000000 0.0681818 -0.0000000), wk = 0.0027322 k( 8) = ( 0.0000000 0.0795455 -0.0000000), wk = 0.0027322 k( 9) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0027322 k( 10) = ( 0.0000000 0.1022727 -0.0000000), wk = 0.0027322 k( 11) = ( 0.0000000 0.1136364 -0.0000000), wk = 0.0027322 k( 12) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0027322 k( 13) = ( 0.0000000 0.1363636 -0.0000000), wk = 0.0027322 k( 14) = ( 0.0000000 0.1477273 -0.0000000), wk = 0.0027322 k( 15) = ( 0.0000000 0.1590909 -0.0000000), wk = 0.0027322 k( 16) = ( 0.0000000 0.1704546 -0.0000000), wk = 0.0027322 k( 17) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0027322 k( 18) = ( 0.0000000 0.1931818 -0.0000000), wk = 0.0027322 k( 19) = ( 0.0000000 0.2045454 -0.0000000), wk = 0.0027322 k( 20) = ( 0.0000000 0.2159091 0.0000000), wk = 0.0027322 k( 21) = ( 0.0000000 0.2272727 -0.0000000), wk = 0.0027322 k( 22) = ( 0.0000000 0.2386364 0.0000000), wk = 0.0027322 k( 23) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0027322 k( 24) = ( 0.0000000 0.2613636 -0.0000000), wk = 0.0027322 k( 25) = ( 0.0000000 0.2727273 -0.0000000), wk = 0.0027322 k( 26) = ( 0.0000000 0.2840909 -0.0000000), wk = 0.0027322 k( 27) = ( 0.0000000 0.2954545 0.0000000), wk = 0.0027322 k( 28) = ( 0.0000000 0.3068182 -0.0000000), wk = 0.0027322 k( 29) = ( 0.0000000 0.3181818 -0.0000000), wk = 0.0027322 k( 30) = ( 0.0000000 0.3295455 -0.0000000), wk = 0.0027322 k( 31) = ( 0.0000000 0.3409091 0.0000000), wk = 0.0027322 k( 32) = ( 0.0000000 0.3522727 -0.0000000), wk = 0.0027322 k( 33) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0027322 k( 34) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0027322 k( 35) = ( 0.0000000 0.3863636 -0.0000000), wk = 0.0027322 k( 36) = ( 0.0000000 0.3977273 -0.0000000), wk = 0.0027322 k( 37) = ( 0.0000000 0.4090909 -0.0000000), wk = 0.0027322 k( 38) = ( 0.0000000 0.4204545 -0.0000000), wk = 0.0027322 k( 39) = ( 0.0000000 0.4318182 0.0000000), wk = 0.0027322 k( 40) = ( 0.0000000 0.4431818 -0.0000000), wk = 0.0027322 k( 41) = ( 0.0000000 0.4545455 -0.0000000), wk = 0.0027322 k( 42) = ( 0.0000000 0.4659091 -0.0000000), wk = 0.0027322 k( 43) = ( 0.0000000 0.4772727 -0.0000000), wk = 0.0027322 k( 44) = ( 0.0000000 0.4886364 -0.0000000), wk = 0.0027322 k( 45) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027322 k( 46) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027322 k( 47) = ( 0.0113636 0.5000000 0.0000000), wk = 0.0027322 k( 48) = ( 0.0227273 0.5000000 -0.0000000), wk = 0.0027322 k( 49) = ( 0.0340909 0.5000000 -0.0000000), wk = 0.0027322 k( 50) = ( 0.0454546 0.5000000 -0.0000000), wk = 0.0027322 k( 51) = ( 0.0568182 0.5000000 0.0000000), wk = 0.0027322 k( 52) = ( 0.0681818 0.5000000 0.0000000), wk = 0.0027322 k( 53) = ( 0.0795455 0.5000000 -0.0000000), wk = 0.0027322 k( 54) = ( 0.0909091 0.5000000 -0.0000000), wk = 0.0027322 k( 55) = ( 0.1022727 0.5000000 0.0000000), wk = 0.0027322 k( 56) = ( 0.1136364 0.5000000 -0.0000000), wk = 0.0027322 k( 57) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0027322 k( 58) = ( 0.1363636 0.5000000 -0.0000000), wk = 0.0027322 k( 59) = ( 0.1477273 0.5000000 -0.0000000), wk = 0.0027322 k( 60) = ( 0.1590909 0.5000000 -0.0000000), wk = 0.0027322 k( 61) = ( 0.1704546 0.5000000 0.0000000), wk = 0.0027322 k( 62) = ( 0.1818182 0.5000000 -0.0000000), wk = 0.0027322 k( 63) = ( 0.1931818 0.5000000 -0.0000000), wk = 0.0027322 k( 64) = ( 0.2045454 0.5000000 -0.0000000), wk = 0.0027322 k( 65) = ( 0.2159091 0.5000000 -0.0000000), wk = 0.0027322 k( 66) = ( 0.2272727 0.5000000 0.0000000), wk = 0.0027322 k( 67) = ( 0.2386364 0.5000000 -0.0000000), wk = 0.0027322 k( 68) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0027322 k( 69) = ( 0.2613636 0.5000000 -0.0000000), wk = 0.0027322 k( 70) = ( 0.2727273 0.5000000 -0.0000000), wk = 0.0027322 k( 71) = ( 0.2840909 0.5000000 -0.0000000), wk = 0.0027322 k( 72) = ( 0.2954545 0.5000000 -0.0000000), wk = 0.0027322 k( 73) = ( 0.3068182 0.5000000 -0.0000000), wk = 0.0027322 k( 74) = ( 0.3181818 0.5000000 -0.0000000), wk = 0.0027322 k( 75) = ( 0.3295455 0.5000000 -0.0000000), wk = 0.0027322 k( 76) = ( 0.3409091 0.5000000 -0.0000000), wk = 0.0027322 k( 77) = ( 0.3522727 0.5000000 -0.0000000), wk = 0.0027322 k( 78) = ( 0.3636364 0.5000000 -0.0000000), wk = 0.0027322 k( 79) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0027322 k( 80) = ( 0.3863636 0.5000000 -0.0000000), wk = 0.0027322 k( 81) = ( 0.3977273 0.5000000 -0.0000000), wk = 0.0027322 k( 82) = ( 0.4090909 0.5000000 -0.0000000), wk = 0.0027322 k( 83) = ( 0.4204545 0.5000000 -0.0000000), wk = 0.0027322 k( 84) = ( 0.4318182 0.5000000 -0.0000000), wk = 0.0027322 k( 85) = ( 0.4431818 0.5000000 -0.0000000), wk = 0.0027322 k( 86) = ( 0.4545455 0.5000000 -0.0000000), wk = 0.0027322 k( 87) = ( 0.4659091 0.5000000 -0.0000000), wk = 0.0027322 k( 88) = ( 0.4772727 0.5000000 -0.0000000), wk = 0.0027322 k( 89) = ( 0.4886364 0.5000000 -0.0000000), wk = 0.0027322 k( 90) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027322 k( 91) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027322 k( 92) = ( 0.4919355 0.4919355 -0.0000000), wk = 0.0027322 k( 93) = ( 0.4838710 0.4838710 -0.0000000), wk = 0.0027322 k( 94) = ( 0.4758064 0.4758064 -0.0000000), wk = 0.0027322 k( 95) = ( 0.4677419 0.4677419 -0.0000000), wk = 0.0027322 k( 96) = ( 0.4596774 0.4596774 -0.0000000), wk = 0.0027322 k( 97) = ( 0.4516129 0.4516129 -0.0000000), wk = 0.0027322 k( 98) = ( 0.4435484 0.4435484 -0.0000000), wk = 0.0027322 k( 99) = ( 0.4354839 0.4354839 -0.0000000), wk = 0.0027322 k( 100) = ( 0.4274193 0.4274193 -0.0000000), wk = 0.0027322 k( 101) = ( 0.4193548 0.4193548 -0.0000000), wk = 0.0027322 k( 102) = ( 0.4112903 0.4112903 -0.0000000), wk = 0.0027322 k( 103) = ( 0.4032258 0.4032258 -0.0000000), wk = 0.0027322 k( 104) = ( 0.3951613 0.3951613 -0.0000000), wk = 0.0027322 k( 105) = ( 0.3870968 0.3870968 -0.0000000), wk = 0.0027322 k( 106) = ( 0.3790323 0.3790323 -0.0000000), wk = 0.0027322 k( 107) = ( 0.3709677 0.3709677 -0.0000000), wk = 0.0027322 k( 108) = ( 0.3629032 0.3629032 -0.0000000), wk = 0.0027322 k( 109) = ( 0.3548387 0.3548387 -0.0000000), wk = 0.0027322 k( 110) = ( 0.3467742 0.3467742 -0.0000000), wk = 0.0027322 k( 111) = ( 0.3387097 0.3387097 -0.0000000), wk = 0.0027322 k( 112) = ( 0.3306452 0.3306452 -0.0000000), wk = 0.0027322 k( 113) = ( 0.3225807 0.3225807 -0.0000000), wk = 0.0027322 k( 114) = ( 0.3145161 0.3145161 -0.0000000), wk = 0.0027322 k( 115) = ( 0.3064516 0.3064516 -0.0000000), wk = 0.0027322 k( 116) = ( 0.2983871 0.2983871 -0.0000000), wk = 0.0027322 k( 117) = ( 0.2903226 0.2903226 -0.0000000), wk = 0.0027322 k( 118) = ( 0.2822581 0.2822581 -0.0000000), wk = 0.0027322 k( 119) = ( 0.2741936 0.2741936 0.0000000), wk = 0.0027322 k( 120) = ( 0.2661290 0.2661290 0.0000000), wk = 0.0027322 k( 121) = ( 0.2580645 0.2580645 -0.0000000), wk = 0.0027322 k( 122) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0027322 k( 123) = ( 0.2419355 0.2419355 -0.0000000), wk = 0.0027322 k( 124) = ( 0.2338710 0.2338710 -0.0000000), wk = 0.0027322 k( 125) = ( 0.2258064 0.2258064 -0.0000000), wk = 0.0027322 k( 126) = ( 0.2177419 0.2177419 -0.0000000), wk = 0.0027322 k( 127) = ( 0.2096774 0.2096774 -0.0000000), wk = 0.0027322 k( 128) = ( 0.2016129 0.2016129 -0.0000000), wk = 0.0027322 k( 129) = ( 0.1935484 0.1935484 -0.0000000), wk = 0.0027322 k( 130) = ( 0.1854839 0.1854839 -0.0000000), wk = 0.0027322 k( 131) = ( 0.1774194 0.1774194 -0.0000000), wk = 0.0027322 k( 132) = ( 0.1693548 0.1693548 -0.0000000), wk = 0.0027322 k( 133) = ( 0.1612903 0.1612903 -0.0000000), wk = 0.0027322 k( 134) = ( 0.1532258 0.1532258 -0.0000000), wk = 0.0027322 k( 135) = ( 0.1451613 0.1451613 -0.0000000), wk = 0.0027322 k( 136) = ( 0.1370968 0.1370968 0.0000000), wk = 0.0027322 k( 137) = ( 0.1290323 0.1290323 -0.0000000), wk = 0.0027322 k( 138) = ( 0.1209677 0.1209677 -0.0000000), wk = 0.0027322 k( 139) = ( 0.1129032 0.1129032 -0.0000000), wk = 0.0027322 k( 140) = ( 0.1048387 0.1048387 -0.0000000), wk = 0.0027322 k( 141) = ( 0.0967742 0.0967742 -0.0000000), wk = 0.0027322 k( 142) = ( 0.0887097 0.0887097 -0.0000000), wk = 0.0027322 k( 143) = ( 0.0806452 0.0806452 -0.0000000), wk = 0.0027322 k( 144) = ( 0.0725806 0.0725806 -0.0000000), wk = 0.0027322 k( 145) = ( 0.0645161 0.0645161 -0.0000000), wk = 0.0027322 k( 146) = ( 0.0564516 0.0564516 -0.0000000), wk = 0.0027322 k( 147) = ( 0.0483871 0.0483871 -0.0000000), wk = 0.0027322 k( 148) = ( 0.0403226 0.0403226 -0.0000000), wk = 0.0027322 k( 149) = ( 0.0322581 0.0322581 0.0000000), wk = 0.0027322 k( 150) = ( 0.0241936 0.0241936 -0.0000000), wk = 0.0027322 k( 151) = ( 0.0161290 0.0161290 0.0000000), wk = 0.0027322 k( 152) = ( 0.0080645 0.0080645 -0.0000000), wk = 0.0027322 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 155) = ( 0.0000000 0.0000000 0.0263158), wk = 0.0027322 k( 156) = ( 0.0000000 0.0000000 0.0526316), wk = 0.0027322 k( 157) = ( 0.0000000 0.0000000 0.0789474), wk = 0.0027322 k( 158) = ( 0.0000000 0.0000000 0.1052632), wk = 0.0027322 k( 159) = ( 0.0000000 0.0000000 0.1315790), wk = 0.0027322 k( 160) = ( 0.0000000 0.0000000 0.1578947), wk = 0.0027322 k( 161) = ( 0.0000000 0.0000000 0.1842105), wk = 0.0027322 k( 162) = ( 0.0000000 0.0000000 0.2105263), wk = 0.0027322 k( 163) = ( 0.0000000 0.0000000 0.2368421), wk = 0.0027322 k( 164) = ( 0.0000000 0.0000000 0.2631579), wk = 0.0027322 k( 165) = ( 0.0000000 0.0000000 0.2894737), wk = 0.0027322 k( 166) = ( 0.0000000 0.0000000 0.3157895), wk = 0.0027322 k( 167) = ( 0.0000000 0.0000000 0.3421053), wk = 0.0027322 k( 168) = ( 0.0000000 0.0000000 0.3684211), wk = 0.0027322 k( 169) = ( 0.0000000 0.0000000 0.3947368), wk = 0.0027322 k( 170) = ( 0.0000000 0.0000000 0.4210526), wk = 0.0027322 k( 171) = ( 0.0000000 0.0000000 0.4473684), wk = 0.0027322 k( 172) = ( 0.0000000 0.0000000 0.4736842), wk = 0.0027322 k( 173) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027322 k( 174) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027322 k( 175) = ( 0.0000000 0.0113636 0.5000000), wk = 0.0027322 k( 176) = ( 0.0000000 0.0227273 0.5000000), wk = 0.0027322 k( 177) = ( 0.0000000 0.0340909 0.5000000), wk = 0.0027322 k( 178) = ( 0.0000000 0.0454546 0.5000000), wk = 0.0027322 k( 179) = ( 0.0000000 0.0568182 0.5000000), wk = 0.0027322 k( 180) = ( 0.0000000 0.0681818 0.5000000), wk = 0.0027322 k( 181) = ( 0.0000000 0.0795455 0.5000000), wk = 0.0027322 k( 182) = ( 0.0000000 0.0909091 0.5000000), wk = 0.0027322 k( 183) = ( 0.0000000 0.1022727 0.5000000), wk = 0.0027322 k( 184) = ( 0.0000000 0.1136364 0.5000000), wk = 0.0027322 k( 185) = ( 0.0000000 0.1250000 0.5000000), wk = 0.0027322 k( 186) = ( 0.0000000 0.1363636 0.5000000), wk = 0.0027322 k( 187) = ( 0.0000000 0.1477273 0.5000000), wk = 0.0027322 k( 188) = ( 0.0000000 0.1590909 0.5000000), wk = 0.0027322 k( 189) = ( 0.0000000 0.1704546 0.5000000), wk = 0.0027322 k( 190) = ( 0.0000000 0.1818182 0.5000000), wk = 0.0027322 k( 191) = ( 0.0000000 0.1931818 0.5000000), wk = 0.0027322 k( 192) = ( 0.0000000 0.2045454 0.5000000), wk = 0.0027322 k( 193) = ( 0.0000000 0.2159091 0.5000000), wk = 0.0027322 k( 194) = ( 0.0000000 0.2272727 0.5000000), wk = 0.0027322 k( 195) = ( 0.0000000 0.2386364 0.5000000), wk = 0.0027322 k( 196) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0027322 k( 197) = ( 0.0000000 0.2613636 0.5000000), wk = 0.0027322 k( 198) = ( 0.0000000 0.2727273 0.5000000), wk = 0.0027322 k( 199) = ( 0.0000000 0.2840909 0.5000000), wk = 0.0027322 k( 200) = ( 0.0000000 0.2954545 0.5000000), wk = 0.0027322 k( 201) = ( 0.0000000 0.3068182 0.5000000), wk = 0.0027322 k( 202) = ( 0.0000000 0.3181818 0.5000000), wk = 0.0027322 k( 203) = ( 0.0000000 0.3295455 0.5000000), wk = 0.0027322 k( 204) = ( 0.0000000 0.3409091 0.5000000), wk = 0.0027322 k( 205) = ( 0.0000000 0.3522727 0.5000000), wk = 0.0027322 k( 206) = ( 0.0000000 0.3636364 0.5000000), wk = 0.0027322 k( 207) = ( 0.0000000 0.3750000 0.5000000), wk = 0.0027322 k( 208) = ( 0.0000000 0.3863636 0.5000000), wk = 0.0027322 k( 209) = ( 0.0000000 0.3977273 0.5000000), wk = 0.0027322 k( 210) = ( 0.0000000 0.4090909 0.5000000), wk = 0.0027322 k( 211) = ( 0.0000000 0.4204545 0.5000000), wk = 0.0027322 k( 212) = ( 0.0000000 0.4318182 0.5000000), wk = 0.0027322 k( 213) = ( 0.0000000 0.4431818 0.5000000), wk = 0.0027322 k( 214) = ( 0.0000000 0.4545455 0.5000000), wk = 0.0027322 k( 215) = ( 0.0000000 0.4659091 0.5000000), wk = 0.0027322 k( 216) = ( 0.0000000 0.4772727 0.5000000), wk = 0.0027322 k( 217) = ( 0.0000000 0.4886364 0.5000000), wk = 0.0027322 k( 218) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0027322 k( 219) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0027322 k( 220) = ( 0.0113636 0.5000000 0.5000000), wk = 0.0027322 k( 221) = ( 0.0227273 0.5000000 0.5000000), wk = 0.0027322 k( 222) = ( 0.0340909 0.5000000 0.5000000), wk = 0.0027322 k( 223) = ( 0.0454546 0.5000000 0.5000000), wk = 0.0027322 k( 224) = ( 0.0568182 0.5000000 0.5000000), wk = 0.0027322 k( 225) = ( 0.0681818 0.5000000 0.5000000), wk = 0.0027322 k( 226) = ( 0.0795455 0.5000000 0.5000000), wk = 0.0027322 k( 227) = ( 0.0909091 0.5000000 0.5000000), wk = 0.0027322 k( 228) = ( 0.1022727 0.5000000 0.5000000), wk = 0.0027322 k( 229) = ( 0.1136364 0.5000000 0.5000000), wk = 0.0027322 k( 230) = ( 0.1250000 0.5000000 0.5000000), wk = 0.0027322 k( 231) = ( 0.1363636 0.5000000 0.5000000), wk = 0.0027322 k( 232) = ( 0.1477273 0.5000000 0.5000000), wk = 0.0027322 k( 233) = ( 0.1590909 0.5000000 0.5000000), wk = 0.0027322 k( 234) = ( 0.1704546 0.5000000 0.5000000), wk = 0.0027322 k( 235) = ( 0.1818182 0.5000000 0.5000000), wk = 0.0027322 k( 236) = ( 0.1931818 0.5000000 0.5000000), wk = 0.0027322 k( 237) = ( 0.2045454 0.5000000 0.5000000), wk = 0.0027322 k( 238) = ( 0.2159091 0.5000000 0.5000000), wk = 0.0027322 k( 239) = ( 0.2272727 0.5000000 0.5000000), wk = 0.0027322 k( 240) = ( 0.2386364 0.5000000 0.5000000), wk = 0.0027322 k( 241) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0027322 k( 242) = ( 0.2613636 0.5000000 0.5000000), wk = 0.0027322 k( 243) = ( 0.2727273 0.5000000 0.5000000), wk = 0.0027322 k( 244) = ( 0.2840909 0.5000000 0.5000000), wk = 0.0027322 k( 245) = ( 0.2954545 0.5000000 0.5000000), wk = 0.0027322 k( 246) = ( 0.3068182 0.5000000 0.5000000), wk = 0.0027322 k( 247) = ( 0.3181818 0.5000000 0.5000000), wk = 0.0027322 k( 248) = ( 0.3295455 0.5000000 0.5000000), wk = 0.0027322 k( 249) = ( 0.3409091 0.5000000 0.5000000), wk = 0.0027322 k( 250) = ( 0.3522727 0.5000000 0.5000000), wk = 0.0027322 k( 251) = ( 0.3636364 0.5000000 0.5000000), wk = 0.0027322 k( 252) = ( 0.3750000 0.5000000 0.5000000), wk = 0.0027322 k( 253) = ( 0.3863636 0.5000000 0.5000000), wk = 0.0027322 k( 254) = ( 0.3977273 0.5000000 0.5000000), wk = 0.0027322 k( 255) = ( 0.4090909 0.5000000 0.5000000), wk = 0.0027322 k( 256) = ( 0.4204545 0.5000000 0.5000000), wk = 0.0027322 k( 257) = ( 0.4318182 0.5000000 0.5000000), wk = 0.0027322 k( 258) = ( 0.4431818 0.5000000 0.5000000), wk = 0.0027322 k( 259) = ( 0.4545455 0.5000000 0.5000000), wk = 0.0027322 k( 260) = ( 0.4659091 0.5000000 0.5000000), wk = 0.0027322 k( 261) = ( 0.4772727 0.5000000 0.5000000), wk = 0.0027322 k( 262) = ( 0.4886364 0.5000000 0.5000000), wk = 0.0027322 k( 263) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027322 k( 264) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027322 k( 265) = ( 0.4919355 0.4919355 0.5000000), wk = 0.0027322 k( 266) = ( 0.4838710 0.4838710 0.5000000), wk = 0.0027322 k( 267) = ( 0.4758064 0.4758064 0.5000000), wk = 0.0027322 k( 268) = ( 0.4677419 0.4677419 0.5000000), wk = 0.0027322 k( 269) = ( 0.4596774 0.4596774 0.5000000), wk = 0.0027322 k( 270) = ( 0.4516129 0.4516129 0.5000000), wk = 0.0027322 k( 271) = ( 0.4435484 0.4435484 0.5000000), wk = 0.0027322 k( 272) = ( 0.4354839 0.4354839 0.5000000), wk = 0.0027322 k( 273) = ( 0.4274193 0.4274193 0.5000000), wk = 0.0027322 k( 274) = ( 0.4193548 0.4193548 0.5000000), wk = 0.0027322 k( 275) = ( 0.4112903 0.4112903 0.5000000), wk = 0.0027322 k( 276) = ( 0.4032258 0.4032258 0.5000000), wk = 0.0027322 k( 277) = ( 0.3951613 0.3951613 0.5000000), wk = 0.0027322 k( 278) = ( 0.3870968 0.3870968 0.5000000), wk = 0.0027322 k( 279) = ( 0.3790323 0.3790323 0.5000000), wk = 0.0027322 k( 280) = ( 0.3709677 0.3709677 0.5000000), wk = 0.0027322 k( 281) = ( 0.3629032 0.3629032 0.5000000), wk = 0.0027322 k( 282) = ( 0.3548387 0.3548387 0.5000000), wk = 0.0027322 k( 283) = ( 0.3467742 0.3467742 0.5000000), wk = 0.0027322 k( 284) = ( 0.3387097 0.3387097 0.5000000), wk = 0.0027322 k( 285) = ( 0.3306452 0.3306452 0.5000000), wk = 0.0027322 k( 286) = ( 0.3225807 0.3225807 0.5000000), wk = 0.0027322 k( 287) = ( 0.3145161 0.3145161 0.5000000), wk = 0.0027322 k( 288) = ( 0.3064516 0.3064516 0.5000000), wk = 0.0027322 k( 289) = ( 0.2983871 0.2983871 0.5000000), wk = 0.0027322 k( 290) = ( 0.2903226 0.2903226 0.5000000), wk = 0.0027322 k( 291) = ( 0.2822581 0.2822581 0.5000000), wk = 0.0027322 k( 292) = ( 0.2741936 0.2741936 0.5000000), wk = 0.0027322 k( 293) = ( 0.2661290 0.2661290 0.5000000), wk = 0.0027322 k( 294) = ( 0.2580645 0.2580645 0.5000000), wk = 0.0027322 k( 295) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0027322 k( 296) = ( 0.2419355 0.2419355 0.5000000), wk = 0.0027322 k( 297) = ( 0.2338710 0.2338710 0.5000000), wk = 0.0027322 k( 298) = ( 0.2258064 0.2258064 0.5000000), wk = 0.0027322 k( 299) = ( 0.2177419 0.2177419 0.5000000), wk = 0.0027322 k( 300) = ( 0.2096774 0.2096774 0.5000000), wk = 0.0027322 k( 301) = ( 0.2016129 0.2016129 0.5000000), wk = 0.0027322 k( 302) = ( 0.1935484 0.1935484 0.5000000), wk = 0.0027322 k( 303) = ( 0.1854839 0.1854839 0.5000000), wk = 0.0027322 k( 304) = ( 0.1774194 0.1774194 0.5000000), wk = 0.0027322 k( 305) = ( 0.1693548 0.1693548 0.5000000), wk = 0.0027322 k( 306) = ( 0.1612903 0.1612903 0.5000000), wk = 0.0027322 k( 307) = ( 0.1532258 0.1532258 0.5000000), wk = 0.0027322 k( 308) = ( 0.1451613 0.1451613 0.5000000), wk = 0.0027322 k( 309) = ( 0.1370968 0.1370968 0.5000000), wk = 0.0027322 k( 310) = ( 0.1290323 0.1290323 0.5000000), wk = 0.0027322 k( 311) = ( 0.1209677 0.1209677 0.5000000), wk = 0.0027322 k( 312) = ( 0.1129032 0.1129032 0.5000000), wk = 0.0027322 k( 313) = ( 0.1048387 0.1048387 0.5000000), wk = 0.0027322 k( 314) = ( 0.0967742 0.0967742 0.5000000), wk = 0.0027322 k( 315) = ( 0.0887097 0.0887097 0.5000000), wk = 0.0027322 k( 316) = ( 0.0806452 0.0806452 0.5000000), wk = 0.0027322 k( 317) = ( 0.0725806 0.0725806 0.5000000), wk = 0.0027322 k( 318) = ( 0.0645161 0.0645161 0.5000000), wk = 0.0027322 k( 319) = ( 0.0564516 0.0564516 0.5000000), wk = 0.0027322 k( 320) = ( 0.0483871 0.0483871 0.5000000), wk = 0.0027322 k( 321) = ( 0.0403226 0.0403226 0.5000000), wk = 0.0027322 k( 322) = ( 0.0322581 0.0322581 0.5000000), wk = 0.0027322 k( 323) = ( 0.0241936 0.0241936 0.5000000), wk = 0.0027322 k( 324) = ( 0.0161290 0.0161290 0.5000000), wk = 0.0027322 k( 325) = ( 0.0080645 0.0080645 0.5000000), wk = 0.0027322 k( 326) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027322 k( 327) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027322 k( 328) = ( 0.0000000 0.5000000 0.0263158), wk = 0.0027322 k( 329) = ( 0.0000000 0.5000000 0.0526316), wk = 0.0027322 k( 330) = ( 0.0000000 0.5000000 0.0789474), wk = 0.0027322 k( 331) = ( 0.0000000 0.5000000 0.1052632), wk = 0.0027322 k( 332) = ( 0.0000000 0.5000000 0.1315790), wk = 0.0027322 k( 333) = ( 0.0000000 0.5000000 0.1578947), wk = 0.0027322 k( 334) = ( 0.0000000 0.5000000 0.1842105), wk = 0.0027322 k( 335) = ( 0.0000000 0.5000000 0.2105263), wk = 0.0027322 k( 336) = ( 0.0000000 0.5000000 0.2368421), wk = 0.0027322 k( 337) = ( 0.0000000 0.5000000 0.2631579), wk = 0.0027322 k( 338) = ( 0.0000000 0.5000000 0.2894737), wk = 0.0027322 k( 339) = ( 0.0000000 0.5000000 0.3157895), wk = 0.0027322 k( 340) = ( 0.0000000 0.5000000 0.3421053), wk = 0.0027322 k( 341) = ( 0.0000000 0.5000000 0.3684211), wk = 0.0027322 k( 342) = ( 0.0000000 0.5000000 0.3947368), wk = 0.0027322 k( 343) = ( 0.0000000 0.5000000 0.4210526), wk = 0.0027322 k( 344) = ( 0.0000000 0.5000000 0.4473684), wk = 0.0027322 k( 345) = ( 0.0000000 0.5000000 0.4736842), wk = 0.0027322 k( 346) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0027322 k( 347) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027322 k( 348) = ( 0.5000000 0.5000000 0.0263158), wk = 0.0027322 k( 349) = ( 0.5000000 0.5000000 0.0526316), wk = 0.0027322 k( 350) = ( 0.5000000 0.5000000 0.0789474), wk = 0.0027322 k( 351) = ( 0.5000000 0.5000000 0.1052632), wk = 0.0027322 k( 352) = ( 0.5000000 0.5000000 0.1315790), wk = 0.0027322 k( 353) = ( 0.5000000 0.5000000 0.1578947), wk = 0.0027322 k( 354) = ( 0.5000000 0.5000000 0.1842105), wk = 0.0027322 k( 355) = ( 0.5000000 0.5000000 0.2105263), wk = 0.0027322 k( 356) = ( 0.5000000 0.5000000 0.2368421), wk = 0.0027322 k( 357) = ( 0.5000000 0.5000000 0.2631579), wk = 0.0027322 k( 358) = ( 0.5000000 0.5000000 0.2894737), wk = 0.0027322 k( 359) = ( 0.5000000 0.5000000 0.3157895), wk = 0.0027322 k( 360) = ( 0.5000000 0.5000000 0.3421053), wk = 0.0027322 k( 361) = ( 0.5000000 0.5000000 0.3684210), wk = 0.0027322 k( 362) = ( 0.5000000 0.5000000 0.3947368), wk = 0.0027322 k( 363) = ( 0.5000000 0.5000000 0.4210526), wk = 0.0027322 k( 364) = ( 0.5000000 0.5000000 0.4473684), wk = 0.0027322 k( 365) = ( 0.5000000 0.5000000 0.4736842), wk = 0.0027322 k( 366) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027322 Dense grid: 35467 G-vectors FFT dimensions: ( 32, 32, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 252, 36) NL pseudopotentials 0.25 Mb ( 126, 128) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.01 Mb ( 987) G-vector shells 0.00 Mb ( 504) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.55 Mb ( 252, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.14 Mb ( 128, 2, 36) The potential is recalculated from file : ./ZrSiSe.save/charge-density.dat Starting wfc are 68 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.3 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 3.3 secs Computing kpt #: 4 total cpu time spent up to now is 3.8 secs Computing kpt #: 5 total cpu time spent up to now is 4.3 secs Computing kpt #: 6 total cpu time spent up to now is 4.8 secs Computing kpt #: 7 total cpu time spent up to now is 5.2 secs Computing kpt #: 8 total cpu time spent up to now is 5.7 secs Computing kpt #: 9 total cpu time spent up to now is 6.1 secs Computing kpt #: 10 total cpu time spent up to now is 6.6 secs Computing kpt #: 11 total cpu time spent up to now is 7.0 secs Computing kpt #: 12 total cpu time spent up to now is 7.6 secs Computing kpt #: 13 total cpu time spent up to now is 8.2 secs Computing kpt #: 14 total cpu time spent up to now is 8.6 secs Computing kpt #: 15 total cpu time spent up to now is 8.9 secs Computing kpt #: 16 total cpu time spent up to now is 9.2 secs Computing kpt #: 17 total cpu time spent up to now is 9.5 secs Computing kpt #: 18 total cpu time spent up to now is 9.8 secs Computing kpt #: 19 total cpu time spent up to now is 10.1 secs Computing kpt #: 20 total cpu time spent up to now is 10.4 secs Computing kpt #: 21 total cpu time spent up to now is 10.6 secs Computing kpt #: 22 total cpu time spent up to now is 11.0 secs Computing kpt #: 23 total cpu time spent up to now is 11.2 secs Computing kpt #: 24 total cpu time spent up to now is 11.5 secs Computing kpt #: 25 total cpu time spent up to now is 11.9 secs Computing kpt #: 26 total cpu time spent up to now is 12.2 secs Computing kpt #: 27 total cpu time spent up to now is 12.5 secs Computing kpt #: 28 total cpu time spent up to now is 12.9 secs Computing kpt #: 29 total cpu time spent up to now is 13.5 secs Computing kpt #: 30 total cpu time spent up to now is 14.1 secs Computing kpt #: 31 total cpu time spent up to now is 14.4 secs Computing kpt #: 32 total cpu time spent up to now is 14.8 secs Computing kpt #: 33 total cpu time spent up to now is 15.2 secs Computing kpt #: 34 total cpu time spent up to now is 15.6 secs Computing kpt #: 35 total cpu time spent up to now is 15.9 secs Computing kpt #: 36 total cpu time spent up to now is 16.3 secs Computing kpt #: 37 total cpu time spent up to now is 16.7 secs Computing kpt #: 38 total cpu time spent up to now is 17.1 secs Computing kpt #: 39 total cpu time spent up to now is 17.5 secs Computing kpt #: 40 total cpu time spent up to now is 18.0 secs Computing kpt #: 41 total cpu time spent up to now is 18.4 secs Computing kpt #: 42 total cpu time spent up to now is 18.8 secs Computing kpt #: 43 total cpu time spent up to now is 19.2 secs Computing kpt #: 44 total cpu time spent up to now is 19.5 secs Computing kpt #: 45 total cpu time spent up to now is 19.9 secs Computing kpt #: 46 total cpu time spent up to now is 20.2 secs Computing kpt #: 47 total cpu time spent up to now is 20.6 secs Computing kpt #: 48 total cpu time spent up to now is 21.0 secs Computing kpt #: 49 total cpu time spent up to now is 21.4 secs Computing kpt #: 50 total cpu time spent up to now is 21.7 secs Computing kpt #: 51 total cpu time spent up to now is 22.1 secs Computing kpt #: 52 total cpu time spent up to now is 22.5 secs Computing kpt #: 53 total cpu time spent up to now is 22.9 secs Computing kpt #: 54 total cpu time spent up to now is 23.3 secs Computing kpt #: 55 total cpu time spent up to now is 23.7 secs Computing kpt #: 56 total cpu time spent up to now is 24.1 secs Computing kpt #: 57 total cpu time spent up to now is 24.5 secs Computing kpt #: 58 total cpu time spent up to now is 24.9 secs Computing kpt #: 59 total cpu time spent up to now is 25.2 secs Computing kpt #: 60 total cpu time spent up to now is 25.6 secs Computing kpt #: 61 total cpu time spent up to now is 26.0 secs Computing kpt #: 62 total cpu time spent up to now is 26.4 secs Computing kpt #: 63 total cpu time spent up to now is 26.8 secs Computing kpt #: 64 total cpu time spent up to now is 27.2 secs Computing kpt #: 65 total cpu time spent up to now is 27.6 secs Computing kpt #: 66 total cpu time spent up to now is 28.0 secs Computing kpt #: 67 total cpu time spent up to now is 28.4 secs Computing kpt #: 68 total cpu time spent up to now is 28.9 secs Computing kpt #: 69 total cpu time spent up to now is 29.3 secs Computing kpt #: 70 total cpu time spent up to now is 29.7 secs Computing kpt #: 71 total cpu time spent up to now is 30.2 secs Computing kpt #: 72 total cpu time spent up to now is 30.7 secs Computing kpt #: 73 total cpu time spent up to now is 31.1 secs Computing kpt #: 74 total cpu time spent up to now is 31.6 secs Computing kpt #: 75 total cpu time spent up to now is 32.2 secs Computing kpt #: 76 total cpu time spent up to now is 32.7 secs Computing kpt #: 77 total cpu time spent up to now is 33.3 secs Computing kpt #: 78 total cpu time spent up to now is 34.0 secs Computing kpt #: 79 total cpu time spent up to now is 34.8 secs Computing kpt #: 80 total cpu time spent up to now is 35.6 secs Computing kpt #: 81 total cpu time spent up to now is 36.6 secs Computing kpt #: 82 total cpu time spent up to now is 37.2 secs Computing kpt #: 83 total cpu time spent up to now is 37.9 secs Computing kpt #: 84 total cpu time spent up to now is 38.6 secs Computing kpt #: 85 total cpu time spent up to now is 39.3 secs Computing kpt #: 86 total cpu time spent up to now is 39.9 secs Computing kpt #: 87 total cpu time spent up to now is 40.6 secs Computing kpt #: 88 total cpu time spent up to now is 41.2 secs Computing kpt #: 89 total cpu time spent up to now is 41.9 secs Computing kpt #: 90 total cpu time spent up to now is 42.5 secs Computing kpt #: 91 total cpu time spent up to now is 43.2 secs Computing kpt #: 92 total cpu time spent up to now is 43.8 secs Computing kpt #: 93 total cpu time spent up to now is 44.5 secs Computing kpt #: 94 total cpu time spent up to now is 45.2 secs Computing kpt #: 95 total cpu time spent up to now is 46.0 secs Computing kpt #: 96 total cpu time spent up to now is 46.9 secs Computing kpt #: 97 total cpu time spent up to now is 47.7 secs Computing kpt #: 98 total cpu time spent up to now is 48.4 secs Computing kpt #: 99 total cpu time spent up to now is 49.1 secs Computing kpt #: 100 total cpu time spent up to now is 49.7 secs Computing kpt #: 101 total cpu time spent up to now is 50.2 secs Computing kpt #: 102 total cpu time spent up to now is 50.6 secs Computing kpt #: 103 total cpu time spent up to now is 51.1 secs Computing kpt #: 104 total cpu time spent up to now is 51.6 secs Computing kpt #: 105 total cpu time spent up to now is 52.0 secs Computing kpt #: 106 total cpu time spent up to now is 52.5 secs Computing kpt #: 107 total cpu time spent up to now is 53.0 secs Computing kpt #: 108 total cpu time spent up to now is 53.4 secs Computing kpt #: 109 total cpu time spent up to now is 53.8 secs Computing kpt #: 110 total cpu time spent up to now is 54.3 secs Computing kpt #: 111 total cpu time spent up to now is 54.8 secs Computing kpt #: 112 total cpu time spent up to now is 55.3 secs Computing kpt #: 113 total cpu time spent up to now is 55.7 secs Computing kpt #: 114 total cpu time spent up to now is 56.2 secs Computing kpt #: 115 total cpu time spent up to now is 56.7 secs Computing kpt #: 116 total cpu time spent up to now is 57.4 secs Computing kpt #: 117 total cpu time spent up to now is 58.0 secs Computing kpt #: 118 total cpu time spent up to now is 58.5 secs Computing kpt #: 119 total cpu time spent up to now is 58.8 secs Computing kpt #: 120 total cpu time spent up to now is 59.1 secs Computing kpt #: 121 total cpu time spent up to now is 59.5 secs Computing kpt #: 122 total cpu time spent up to now is 59.8 secs Computing kpt #: 123 total cpu time spent up to now is 60.1 secs Computing kpt #: 124 total cpu time spent up to now is 60.5 secs Computing kpt #: 125 total cpu time spent up to now is 60.9 secs Computing kpt #: 126 total cpu time spent up to now is 61.3 secs Computing kpt #: 127 total cpu time spent up to now is 61.8 secs Computing kpt #: 128 total cpu time spent up to now is 62.2 secs Computing kpt #: 129 total cpu time spent up to now is 62.6 secs Computing kpt #: 130 total cpu time spent up to now is 63.0 secs Computing kpt #: 131 total cpu time spent up to now is 63.3 secs Computing kpt #: 132 total cpu time spent up to now is 63.7 secs Computing kpt #: 133 total cpu time spent up to now is 64.0 secs Computing kpt #: 134 total cpu time spent up to now is 64.4 secs Computing kpt #: 135 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 65.3 secs Computing kpt #: 136 total cpu time spent up to now is 66.1 secs Computing kpt #: 137 total cpu time spent up to now is 66.6 secs Computing kpt #: 138 total cpu time spent up to now is 67.0 secs Computing kpt #: 139 total cpu time spent up to now is 67.4 secs Computing kpt #: 140 total cpu time spent up to now is 67.9 secs Computing kpt #: 141 total cpu time spent up to now is 68.8 secs Computing kpt #: 142 total cpu time spent up to now is 69.5 secs Computing kpt #: 143 total cpu time spent up to now is 69.9 secs Computing kpt #: 144 total cpu time spent up to now is 70.4 secs Computing kpt #: 145 total cpu time spent up to now is 70.9 secs Computing kpt #: 146 total cpu time spent up to now is 71.5 secs Computing kpt #: 147 total cpu time spent up to now is 72.1 secs Computing kpt #: 148 total cpu time spent up to now is 72.6 secs Computing kpt #: 149 total cpu time spent up to now is 73.1 secs Computing kpt #: 150 total cpu time spent up to now is 73.6 secs Computing kpt #: 151 total cpu time spent up to now is 74.0 secs Computing kpt #: 152 total cpu time spent up to now is 74.5 secs Computing kpt #: 153 total cpu time spent up to now is 75.1 secs Computing kpt #: 154 total cpu time spent up to now is 75.7 secs Computing kpt #: 155 total cpu time spent up to now is 76.2 secs Computing kpt #: 156 total cpu time spent up to now is 76.8 secs Computing kpt #: 157 total cpu time spent up to now is 77.3 secs Computing kpt #: 158 total cpu time spent up to now is 77.8 secs Computing kpt #: 159 total cpu time spent up to now is 78.4 secs Computing kpt #: 160 total cpu time spent up to now is 79.1 secs Computing kpt #: 161 total cpu time spent up to now is 79.7 secs Computing kpt #: 162 total cpu time spent up to now is 80.3 secs Computing kpt #: 163 total cpu time spent up to now is 80.8 secs Computing kpt #: 164 total cpu time spent up to now is 81.4 secs Computing kpt #: 165 total cpu time spent up to now is 81.9 secs Computing kpt #: 166 total cpu time spent up to now is 82.5 secs Computing kpt #: 167 total cpu time spent up to now is 83.0 secs Computing kpt #: 168 total cpu time spent up to now is 83.5 secs Computing kpt #: 169 total cpu time spent up to now is 84.0 secs Computing kpt #: 170 total cpu time spent up to now is 84.4 secs Computing kpt #: 171 total cpu time spent up to now is 84.8 secs Computing kpt #: 172 total cpu time spent up to now is 85.2 secs Computing kpt #: 173 total cpu time spent up to now is 85.6 secs Computing kpt #: 174 total cpu time spent up to now is 86.1 secs Computing kpt #: 175 total cpu time spent up to now is 86.5 secs Computing kpt #: 176 total cpu time spent up to now is 87.0 secs Computing kpt #: 177 total cpu time spent up to now is 87.5 secs Computing kpt #: 178 total cpu time spent up to now is 88.2 secs Computing kpt #: 179 total cpu time spent up to now is 89.0 secs Computing kpt #: 180 total cpu time spent up to now is 89.6 secs Computing kpt #: 181 total cpu time spent up to now is 90.2 secs Computing kpt #: 182 total cpu time spent up to now is 90.7 secs Computing kpt #: 183 total cpu time spent up to now is 91.1 secs Computing kpt #: 184 total cpu time spent up to now is 91.6 secs Computing kpt #: 185 total cpu time spent up to now is 92.0 secs Computing kpt #: 186 total cpu time spent up to now is 92.4 secs Computing kpt #: 187 total cpu time spent up to now is 92.9 secs Computing kpt #: 188 total cpu time spent up to now is 93.3 secs Computing kpt #: 189 total cpu time spent up to now is 93.8 secs Computing kpt #: 190 total cpu time spent up to now is 94.3 secs Computing kpt #: 191 total cpu time spent up to now is 94.7 secs Computing kpt #: 192 total cpu time spent up to now is 95.1 secs Computing kpt #: 193 total cpu time spent up to now is 95.5 secs Computing kpt #: 194 total cpu time spent up to now is 95.9 secs Computing kpt #: 195 total cpu time spent up to now is 96.3 secs Computing kpt #: 196 total cpu time spent up to now is 96.6 secs Computing kpt #: 197 total cpu time spent up to now is 97.0 secs Computing kpt #: 198 total cpu time spent up to now is 97.5 secs Computing kpt #: 199 total cpu time spent up to now is 97.9 secs Computing kpt #: 200 total cpu time spent up to now is 98.5 secs Computing kpt #: 201 total cpu time spent up to now is 99.2 secs Computing kpt #: 202 total cpu time spent up to now is 99.7 secs Computing kpt #: 203 total cpu time spent up to now is 100.0 secs Computing kpt #: 204 total cpu time spent up to now is 100.4 secs Computing kpt #: 205 total cpu time spent up to now is 100.7 secs Computing kpt #: 206 total cpu time spent up to now is 101.1 secs Computing kpt #: 207 total cpu time spent up to now is 101.4 secs Computing kpt #: 208 total cpu time spent up to now is 101.7 secs Computing kpt #: 209 total cpu time spent up to now is 102.1 secs Computing kpt #: 210 total cpu time spent up to now is 102.5 secs Computing kpt #: 211 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 103.4 secs Computing kpt #: 212 total cpu time spent up to now is 104.0 secs Computing kpt #: 213 total cpu time spent up to now is 104.5 secs Computing kpt #: 214 total cpu time spent up to now is 104.8 secs Computing kpt #: 215 total cpu time spent up to now is 105.2 secs Computing kpt #: 216 total cpu time spent up to now is 105.5 secs Computing kpt #: 217 total cpu time spent up to now is 105.9 secs Computing kpt #: 218 total cpu time spent up to now is 106.2 secs Computing kpt #: 219 total cpu time spent up to now is 106.5 secs Computing kpt #: 220 total cpu time spent up to now is 106.9 secs Computing kpt #: 221 total cpu time spent up to now is 107.2 secs Computing kpt #: 222 total cpu time spent up to now is 107.5 secs Computing kpt #: 223 total cpu time spent up to now is 107.9 secs Computing kpt #: 224 total cpu time spent up to now is 108.2 secs Computing kpt #: 225 total cpu time spent up to now is 108.6 secs Computing kpt #: 226 total cpu time spent up to now is 108.9 secs Computing kpt #: 227 total cpu time spent up to now is 109.3 secs Computing kpt #: 228 total cpu time spent up to now is 109.6 secs Computing kpt #: 229 total cpu time spent up to now is 110.0 secs Computing kpt #: 230 total cpu time spent up to now is 110.4 secs Computing kpt #: 231 total cpu time spent up to now is 110.7 secs Computing kpt #: 232 total cpu time spent up to now is 111.2 secs Computing kpt #: 233 total cpu time spent up to now is 111.6 secs Computing kpt #: 234 total cpu time spent up to now is 112.1 secs Computing kpt #: 235 total cpu time spent up to now is 112.6 secs Computing kpt #: 236 total cpu time spent up to now is 113.1 secs Computing kpt #: 237 total cpu time spent up to now is 113.6 secs Computing kpt #: 238 total cpu time spent up to now is 114.1 secs Computing kpt #: 239 total cpu time spent up to now is 114.6 secs Computing kpt #: 240 total cpu time spent up to now is 115.1 secs Computing kpt #: 241 total cpu time spent up to now is 115.6 secs Computing kpt #: 242 total cpu time spent up to now is 116.0 secs Computing kpt #: 243 total cpu time spent up to now is 116.5 secs Computing kpt #: 244 total cpu time spent up to now is 116.9 secs Computing kpt #: 245 total cpu time spent up to now is 117.4 secs Computing kpt #: 246 total cpu time spent up to now is 117.7 secs Computing kpt #: 247 total cpu time spent up to now is 118.2 secs Computing kpt #: 248 total cpu time spent up to now is 118.6 secs Computing kpt #: 249 total cpu time spent up to now is 119.1 secs Computing kpt #: 250 total cpu time spent up to now is 119.5 secs Computing kpt #: 251 total cpu time spent up to now is 119.9 secs Computing kpt #: 252 total cpu time spent up to now is 120.4 secs Computing kpt #: 253 total cpu time spent up to now is 120.8 secs Computing kpt #: 254 total cpu time spent up to now is 121.3 secs Computing kpt #: 255 total cpu time spent up to now is 121.7 secs Computing kpt #: 256 total cpu time spent up to now is 122.2 secs Computing kpt #: 257 total cpu time spent up to now is 122.6 secs Computing kpt #: 258 total cpu time spent up to now is 123.1 secs Computing kpt #: 259 total cpu time spent up to now is 123.6 secs Computing kpt #: 260 total cpu time spent up to now is 124.0 secs Computing kpt #: 261 total cpu time spent up to now is 124.5 secs Computing kpt #: 262 total cpu time spent up to now is 124.9 secs Computing kpt #: 263 total cpu time spent up to now is 125.2 secs Computing kpt #: 264 total cpu time spent up to now is 125.7 secs Computing kpt #: 265 total cpu time spent up to now is 126.1 secs Computing kpt #: 266 total cpu time spent up to now is 126.5 secs Computing kpt #: 267 total cpu time spent up to now is 126.9 secs Computing kpt #: 268 total cpu time spent up to now is 127.4 secs Computing kpt #: 269 total cpu time spent up to now is 127.9 secs Computing kpt #: 270 total cpu time spent up to now is 128.5 secs Computing kpt #: 271 total cpu time spent up to now is 129.2 secs Computing kpt #: 272 total cpu time spent up to now is 129.8 secs Computing kpt #: 273 total cpu time spent up to now is 130.4 secs Computing kpt #: 274 total cpu time spent up to now is 130.9 secs Computing kpt #: 275 total cpu time spent up to now is 131.4 secs Computing kpt #: 276 total cpu time spent up to now is 132.0 secs Computing kpt #: 277 total cpu time spent up to now is 132.8 secs Computing kpt #: 278 total cpu time spent up to now is 133.5 secs Computing kpt #: 279 total cpu time spent up to now is 134.0 secs Computing kpt #: 280 total cpu time spent up to now is 134.5 secs Computing kpt #: 281 total cpu time spent up to now is 135.0 secs Computing kpt #: 282 total cpu time spent up to now is 135.5 secs Computing kpt #: 283 total cpu time spent up to now is 135.8 secs Computing kpt #: 284 total cpu time spent up to now is 136.2 secs Computing kpt #: 285 total cpu time spent up to now is 136.5 secs Computing kpt #: 286 total cpu time spent up to now is 136.8 secs Computing kpt #: 287 total cpu time spent up to now is 137.2 secs Computing kpt #: 288 total cpu time spent up to now is 137.5 secs Computing kpt #: 289 total cpu time spent up to now is 137.8 secs Computing kpt #: 290 total cpu time spent up to now is 138.1 secs Computing kpt #: 291 total cpu time spent up to now is 138.5 secs Computing kpt #: 292 total cpu time spent up to now is 138.8 secs Computing kpt #: 293 total cpu time spent up to now is 139.2 secs Computing kpt #: 294 total cpu time spent up to now is 139.5 secs Computing kpt #: 295 total cpu time spent up to now is 140.0 secs Computing kpt #: 296 total cpu time spent up to now is 140.5 secs Computing kpt #: 297 total cpu time spent up to now is 141.0 secs Computing kpt #: 298 total cpu time spent up to now is 141.5 secs Computing kpt #: 299 total cpu time spent up to now is 142.1 secs Computing kpt #: 300 total cpu time spent up to now is 142.6 secs Computing kpt #: 301 total cpu time spent up to now is 143.2 secs Computing kpt #: 302 total cpu time spent up to now is 143.8 secs Computing kpt #: 303 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 144.7 secs Computing kpt #: 304 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 145.7 secs Computing kpt #: 305 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 146.6 secs Computing kpt #: 306 total cpu time spent up to now is 147.3 secs Computing kpt #: 307 total cpu time spent up to now is 148.0 secs Computing kpt #: 308 total cpu time spent up to now is 148.5 secs Computing kpt #: 309 total cpu time spent up to now is 149.0 secs Computing kpt #: 310 total cpu time spent up to now is 149.5 secs Computing kpt #: 311 total cpu time spent up to now is 150.0 secs Computing kpt #: 312 total cpu time spent up to now is 150.5 secs Computing kpt #: 313 total cpu time spent up to now is 150.9 secs Computing kpt #: 314 total cpu time spent up to now is 151.4 secs Computing kpt #: 315 total cpu time spent up to now is 152.0 secs Computing kpt #: 316 total cpu time spent up to now is 152.7 secs Computing kpt #: 317 total cpu time spent up to now is 153.3 secs Computing kpt #: 318 total cpu time spent up to now is 154.0 secs Computing kpt #: 319 total cpu time spent up to now is 154.7 secs Computing kpt #: 320 total cpu time spent up to now is 155.5 secs Computing kpt #: 321 total cpu time spent up to now is 156.1 secs Computing kpt #: 322 total cpu time spent up to now is 156.7 secs Computing kpt #: 323 total cpu time spent up to now is 157.2 secs Computing kpt #: 324 total cpu time spent up to now is 157.7 secs Computing kpt #: 325 total cpu time spent up to now is 158.2 secs Computing kpt #: 326 total cpu time spent up to now is 158.6 secs Computing kpt #: 327 total cpu time spent up to now is 158.9 secs Computing kpt #: 328 total cpu time spent up to now is 159.3 secs Computing kpt #: 329 total cpu time spent up to now is 159.7 secs Computing kpt #: 330 total cpu time spent up to now is 160.1 secs Computing kpt #: 331 total cpu time spent up to now is 160.5 secs Computing kpt #: 332 total cpu time spent up to now is 161.0 secs Computing kpt #: 333 total cpu time spent up to now is 161.6 secs Computing kpt #: 334 total cpu time spent up to now is 162.3 secs Computing kpt #: 335 total cpu time spent up to now is 163.0 secs Computing kpt #: 336 total cpu time spent up to now is 163.5 secs Computing kpt #: 337 total cpu time spent up to now is 164.0 secs Computing kpt #: 338 total cpu time spent up to now is 164.4 secs Computing kpt #: 339 total cpu time spent up to now is 164.8 secs Computing kpt #: 340 total cpu time spent up to now is 165.2 secs Computing kpt #: 341 total cpu time spent up to now is 165.5 secs Computing kpt #: 342 total cpu time spent up to now is 165.9 secs Computing kpt #: 343 total cpu time spent up to now is 166.2 secs Computing kpt #: 344 total cpu time spent up to now is 166.5 secs Computing kpt #: 345 total cpu time spent up to now is 166.9 secs Computing kpt #: 346 total cpu time spent up to now is 167.2 secs Computing kpt #: 347 total cpu time spent up to now is 167.8 secs Computing kpt #: 348 total cpu time spent up to now is 168.4 secs Computing kpt #: 349 total cpu time spent up to now is 168.9 secs Computing kpt #: 350 total cpu time spent up to now is 169.3 secs Computing kpt #: 351 total cpu time spent up to now is 169.7 secs Computing kpt #: 352 total cpu time spent up to now is 170.1 secs Computing kpt #: 353 total cpu time spent up to now is 170.4 secs Computing kpt #: 354 total cpu time spent up to now is 170.8 secs Computing kpt #: 355 total cpu time spent up to now is 171.2 secs Computing kpt #: 356 total cpu time spent up to now is 171.5 secs Computing kpt #: 357 total cpu time spent up to now is 171.9 secs Computing kpt #: 358 total cpu time spent up to now is 172.3 secs Computing kpt #: 359 total cpu time spent up to now is 172.7 secs Computing kpt #: 360 total cpu time spent up to now is 173.1 secs Computing kpt #: 361 total cpu time spent up to now is 173.6 secs Computing kpt #: 362 total cpu time spent up to now is 174.0 secs Computing kpt #: 363 total cpu time spent up to now is 174.4 secs Computing kpt #: 364 total cpu time spent up to now is 174.8 secs Computing kpt #: 365 total cpu time spent up to now is 175.2 secs Computing kpt #: 366 total cpu time spent up to now is 175.6 secs ethr = 3.57E-08, avg # of iterations = 45.1 total cpu time spent up to now is 175.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4443 PWs) bands (ev): -5.2332 -5.2332 -3.6966 -3.6966 -1.5536 -1.5536 4.3179 4.3179 4.9609 4.9609 6.2597 6.2597 6.4663 6.4663 6.6956 6.6956 7.4669 7.4669 7.5144 7.5144 7.7562 7.7562 8.0648 8.0648 8.3766 8.3766 8.9708 8.9708 9.9740 9.9740 10.7445 10.7445 11.2931 11.2931 11.2973 11.2973 k = 0.0000 0.0114-0.0000 ( 4443 PWs) bands (ev): -5.2322 -5.2322 -3.6961 -3.6961 -1.5524 -1.5524 4.3192 4.3192 4.9573 4.9573 6.2597 6.2597 6.4660 6.4660 6.6799 6.6799 7.4714 7.4714 7.5196 7.5196 7.7477 7.7477 8.0673 8.0673 8.3759 8.3759 8.9725 8.9725 9.9776 9.9776 10.7513 10.7513 11.2339 11.2339 11.3295 11.3295 k = 0.0000 0.0227-0.0000 ( 4435 PWs) bands (ev): -5.2291 -5.2291 -3.6947 -3.6947 -1.5486 -1.5486 4.3228 4.3228 4.9466 4.9466 6.2596 6.2596 6.4652 6.4652 6.6350 6.6350 7.4798 7.4798 7.5384 7.5384 7.7233 7.7233 8.0736 8.0736 8.3738 8.3738 8.9773 8.9773 9.9881 9.9881 10.7715 10.7715 11.1683 11.1683 11.3277 11.3277 k = 0.0000 0.0341-0.0000 ( 4439 PWs) bands (ev): -5.2241 -5.2241 -3.6924 -3.6924 -1.5423 -1.5423 4.3288 4.3288 4.9289 4.9289 6.2594 6.2594 6.4637 6.4637 6.5663 6.5663 7.4859 7.4859 7.5727 7.5727 7.6853 7.6853 8.0809 8.0809 8.3713 8.3713 8.9847 8.9847 10.0051 10.0051 10.8049 10.8049 11.1044 11.1044 11.3101 11.3101 k = 0.0000 0.0455-0.0000 ( 4435 PWs) bands (ev): -5.2170 -5.2170 -3.6891 -3.6891 -1.5335 -1.5335 4.3373 4.3373 4.9043 4.9043 6.2583 6.2583 6.4564 6.4564 6.4854 6.4854 7.4901 7.4901 7.6180 7.6180 7.6359 7.6359 8.0861 8.0861 8.3695 8.3695 8.9941 8.9941 10.0280 10.0280 10.8512 10.8512 11.0440 11.0440 11.2836 11.2836 k = 0.0000 0.0568-0.0000 ( 4429 PWs) bands (ev): -5.2079 -5.2079 -3.6850 -3.6850 -1.5222 -1.5222 4.3480 4.3480 4.8731 4.8731 6.2526 6.2526 6.3780 6.3780 6.4661 6.4661 7.4937 7.4937 7.5769 7.5769 7.6697 7.6697 8.0864 8.0864 8.3700 8.3700 9.0047 9.0047 10.0559 10.0559 10.9089 10.9089 10.9883 10.9883 11.2503 11.2503 k = 0.0000 0.0682-0.0000 ( 4425 PWs) bands (ev): -5.1968 -5.1968 -3.6801 -3.6801 -1.5083 -1.5083 4.3610 4.3610 4.8355 4.8355 6.2139 6.2139 6.3039 6.3039 6.4651 6.4651 7.4976 7.4976 7.5096 7.5096 7.7250 7.7250 8.0799 8.0799 8.3741 8.3741 9.0158 9.0158 10.0880 10.0880 10.9303 10.9303 10.9846 10.9846 11.2117 11.2117 k = 0.0000 0.0795-0.0000 ( 4425 PWs) bands (ev): -5.1837 -5.1837 -3.6743 -3.6743 -1.4920 -1.4920 4.3761 4.3761 4.7921 4.7921 6.1082 6.1082 6.2879 6.2879 6.4657 6.4657 7.4350 7.4350 7.5021 7.5021 7.7824 7.7824 8.0657 8.0657 8.3825 8.3825 9.0267 9.0267 10.1235 10.1235 10.8841 10.8841 11.0630 11.0630 11.1694 11.1694 k = 0.0000 0.0909-0.0000 ( 4419 PWs) bands (ev): -5.1687 -5.1687 -3.6678 -3.6678 -1.4731 -1.4731 4.3932 4.3932 4.7435 4.7435 5.9794 5.9794 6.2887 6.2887 6.4674 6.4674 7.3540 7.3540 7.5075 7.5075 7.8408 7.8408 8.0437 8.0437 8.3952 8.3952 9.0371 9.0371 10.1619 10.1619 10.8403 10.8403 11.1204 11.1204 11.1562 11.1562 k = 0.0000 0.1023-0.0000 ( 4417 PWs) bands (ev): -5.1517 -5.1517 -3.6607 -3.6607 -1.4517 -1.4517 4.4120 4.4120 4.6904 4.6904 5.8418 5.8418 6.2936 6.2936 6.4702 6.4702 7.2673 7.2673 7.5140 7.5140 7.8997 7.8997 8.0149 8.0149 8.4114 8.4114 9.0467 9.0467 10.2025 10.2025 10.8006 10.8006 11.0751 11.0751 11.2516 11.2516 k = 0.0000 0.1136-0.0000 ( 4413 PWs) bands (ev): -5.1329 -5.1329 -3.6529 -3.6529 -1.4278 -1.4278 4.4315 4.4315 4.6341 4.6341 5.6985 5.6985 6.3007 6.3007 6.4743 6.4743 7.1756 7.1756 7.5218 7.5218 7.9566 7.9566 7.9824 7.9824 8.4303 8.4303 9.0553 9.0553 10.2451 10.2451 10.7649 10.7649 11.0272 11.0272 11.3546 11.3546 k = 0.0000 0.1250-0.0000 ( 4415 PWs) bands (ev): -5.1122 -5.1122 -3.6446 -3.6446 -1.4013 -1.4013 4.4492 4.4492 4.5778 4.5778 5.5511 5.5511 6.3094 6.3094 6.4798 6.4798 7.0796 7.0796 7.5312 7.5312 7.9383 7.9383 8.0198 8.0198 8.4509 8.4509 9.0627 9.0627 10.2892 10.2892 10.7331 10.7331 10.9796 10.9796 11.4604 11.4604 k = 0.0000 0.1364-0.0000 ( 4417 PWs) bands (ev): -5.0896 -5.0896 -3.6359 -3.6359 -1.3724 -1.3724 4.4519 4.4519 4.5351 4.5351 5.4007 5.4007 6.3190 6.3190 6.4867 6.4867 6.9802 6.9802 7.5423 7.5423 7.8947 7.8947 8.0782 8.0782 8.4724 8.4724 9.0690 9.0690 10.3348 10.3348 10.7050 10.7050 10.9332 10.9332 11.5455 11.5455 k = 0.0000 0.1477-0.0000 ( 4419 PWs) bands (ev): -5.0653 -5.0653 -3.6269 -3.6269 -1.3409 -1.3409 4.4121 4.4121 4.5339 4.5339 5.2480 5.2480 6.3293 6.3293 6.4955 6.4955 6.8780 6.8780 7.5555 7.5555 7.8473 7.8473 8.1363 8.1363 8.4939 8.4939 9.0742 9.0742 10.3817 10.3817 10.6803 10.6803 10.8890 10.8890 11.5720 11.5720 k = 0.0000 0.1591-0.0000 ( 4431 PWs) bands (ev): -5.0392 -5.0392 -3.6176 -3.6176 -1.3070 -1.3070 4.3495 4.3495 4.5550 4.5550 5.0938 5.0938 6.3396 6.3396 6.5062 6.5062 6.7738 6.7738 7.5707 7.5707 7.7971 7.7971 8.1935 8.1935 8.5149 8.5149 9.0784 9.0784 10.4298 10.4298 10.6588 10.6588 10.8480 10.8480 11.5926 11.5926 k = 0.0000 0.1705-0.0000 ( 4433 PWs) bands (ev): -5.0115 -5.0115 -3.6082 -3.6082 -1.2705 -1.2705 4.2809 4.2809 4.5818 4.5818 4.9386 4.9386 6.3493 6.3493 6.5192 6.5192 6.6685 6.6685 7.5883 7.5883 7.7447 7.7447 8.2492 8.2492 8.5345 8.5345 9.0820 9.0820 10.4787 10.4787 10.6402 10.6402 10.8110 10.8110 11.6143 11.6143 k = 0.0000 0.1818-0.0000 ( 4433 PWs) bands (ev): -4.9821 -4.9821 -3.5989 -3.5989 -1.2314 -1.2314 4.2100 4.2100 4.6104 4.6104 4.7832 4.7832 6.3581 6.3581 6.5345 6.5345 6.5633 6.5633 7.6084 7.6084 7.6906 7.6906 8.3029 8.3029 8.5520 8.5520 9.0852 9.0852 10.5277 10.5277 10.6251 10.6251 10.7789 10.7789 11.6379 11.6379 k = 0.0000 0.1932-0.0000 ( 4441 PWs) bands (ev): -4.9511 -4.9511 -3.5896 -3.5896 -1.1899 -1.1899 4.1381 4.1381 4.6225 4.6225 4.6452 4.6452 6.3656 6.3656 6.4578 6.4578 6.5532 6.5532 7.6299 7.6299 7.6365 7.6365 8.3539 8.3539 8.5670 8.5670 9.0887 9.0887 10.5707 10.5707 10.6190 10.6190 10.7524 10.7524 11.6636 11.6636 k = 0.0000 0.2045-0.0000 ( 4441 PWs) bands (ev): -4.9186 -4.9186 -3.5806 -3.5806 -1.1459 -1.1459 4.0657 4.0657 4.4719 4.4719 4.6704 4.6704 6.3542 6.3542 6.3719 6.3719 6.5740 6.5740 7.5787 7.5787 7.6570 7.6570 8.4010 8.4010 8.5787 8.5787 9.0933 9.0933 10.5814 10.5814 10.6472 10.6472 10.7329 10.7329 11.6916 11.6916 k = 0.0000 0.2159-0.0000 ( 4437 PWs) bands (ev): -4.8846 -4.8846 -3.5720 -3.5720 -1.0993 -1.0993 3.9929 3.9929 4.3188 4.3188 4.6985 4.6985 6.2543 6.2543 6.3760 6.3760 6.5972 6.5972 7.5219 7.5219 7.6854 7.6854 8.4431 8.4431 8.5866 8.5866 9.1000 9.1000 10.5724 10.5724 10.6905 10.6905 10.7268 10.7268 11.7219 11.7219 k = 0.0000 0.2273-0.0000 ( 4431 PWs) bands (ev): -4.8492 -4.8492 -3.5639 -3.5639 -1.0502 -1.0502 3.9189 3.9189 4.1687 4.1687 4.7242 4.7242 6.1585 6.1585 6.3789 6.3789 6.6226 6.6226 7.4649 7.4649 7.7169 7.7169 8.4786 8.4786 8.5904 8.5904 9.1102 9.1102 10.5607 10.5607 10.7014 10.7014 10.7648 10.7648 11.7545 11.7545 k = 0.0000 0.2386-0.0000 ( 4431 PWs) bands (ev): -4.8125 -4.8125 -3.5565 -3.5565 -0.9986 -0.9986 3.8409 3.8409 4.0252 4.0252 4.7462 4.7462 6.0688 6.0688 6.3806 6.3806 6.6497 6.6497 7.4079 7.4079 7.7513 7.7513 8.5060 8.5060 8.5899 8.5899 9.1255 9.1255 10.5478 10.5478 10.7028 10.7028 10.8221 10.8221 11.7895 11.7895 k = 0.0000 0.2500-0.0000 ( 4441 PWs) bands (ev): -4.7746 -4.7746 -3.5499 -3.5499 -0.9445 -0.9445 3.7504 3.7504 3.8976 3.8976 4.7624 4.7624 5.9876 5.9876 6.3812 6.3812 6.6783 6.6783 7.3513 7.3513 7.7888 7.7888 8.5235 8.5235 8.5848 8.5848 9.1470 9.1470 10.5334 10.5334 10.7092 10.7092 10.8838 10.8838 11.8268 11.8268 k = 0.0000 0.2614-0.0000 ( 4427 PWs) bands (ev): -4.7354 -4.7354 -3.5443 -3.5443 -0.8879 -0.8879 3.6359 3.6359 3.7978 3.7978 4.7706 4.7706 5.9171 5.9171 6.3809 6.3809 6.7078 6.7078 7.2953 7.2953 7.8294 7.8294 8.5305 8.5305 8.5755 8.5755 9.1758 9.1758 10.5169 10.5169 10.7219 10.7219 10.9485 10.9485 11.8665 11.8665 k = 0.0000 0.2727-0.0000 ( 4431 PWs) bands (ev): -4.6953 -4.6953 -3.5398 -3.5398 -0.8288 -0.8288 3.5016 3.5016 3.7222 3.7222 4.7686 4.7686 5.8599 5.8599 6.3799 6.3799 6.7381 6.7381 7.2401 7.2401 7.8730 7.8730 8.5266 8.5266 8.5619 8.5619 9.2119 9.2119 10.4978 10.4978 10.7404 10.7404 11.0160 11.0160 11.9085 11.9085 k = 0.0000 0.2841-0.0000 ( 4439 PWs) bands (ev): -4.6541 -4.6541 -3.5366 -3.5366 -0.7672 -0.7672 3.3593 3.3593 3.6595 3.6595 4.7542 4.7542 5.8183 5.8183 6.3786 6.3786 6.7685 6.7685 7.1860 7.1860 7.9195 7.9195 8.5128 8.5128 8.5441 8.5441 9.2549 9.2549 10.4752 10.4752 10.7640 10.7640 11.0864 11.0864 11.9527 11.9527 k = 0.0000 0.2955-0.0000 ( 4444 PWs) bands (ev): -4.6121 -4.6121 -3.5348 -3.5348 -0.7030 -0.7030 3.2146 3.2146 3.6044 3.6044 4.7264 4.7264 5.7937 5.7937 6.3770 6.3770 6.7988 6.7988 7.1333 7.1333 7.9691 7.9691 8.4905 8.4905 8.5220 8.5220 9.3039 9.3039 10.4488 10.4488 10.7916 10.7916 11.1598 11.1598 11.9990 11.9990 k = 0.0000 0.3068-0.0000 ( 4450 PWs) bands (ev): -4.5692 -4.5692 -3.5345 -3.5345 -0.6363 -0.6363 3.0698 3.0698 3.5552 3.5552 4.6854 4.6854 5.7859 5.7859 6.3755 6.3755 6.8282 6.8282 7.0823 7.0823 8.0215 8.0215 8.4611 8.4611 8.4961 8.4961 9.3579 9.3579 10.4180 10.4180 10.8220 10.8220 11.2361 11.2361 12.0472 12.0472 k = 0.0000 0.3182-0.0000 ( 4444 PWs) bands (ev): -4.5257 -4.5257 -3.5360 -3.5360 -0.5672 -0.5672 2.9257 2.9257 3.5112 3.5112 4.6325 4.6325 5.7937 5.7937 6.3741 6.3741 6.8559 6.8559 7.0338 7.0338 8.0767 8.0767 8.4256 8.4256 8.4670 8.4670 9.4159 9.4159 10.3824 10.3824 10.8537 10.8537 11.3153 11.3153 12.0968 12.0968 k = 0.0000 0.3295-0.0000 ( 4428 PWs) bands (ev): -4.4817 -4.4817 -3.5392 -3.5392 -0.4955 -0.4955 2.7828 2.7828 3.4725 3.4725 4.5700 4.5700 5.8149 5.8149 6.3732 6.3732 6.8794 6.8794 6.9899 6.9899 8.1346 8.1346 8.3850 8.3850 8.4355 8.4355 9.4772 9.4772 10.3417 10.3417 10.8850 10.8850 11.3975 11.3975 12.0961 12.0961 k = 0.0000 0.3409-0.0000 ( 4428 PWs) bands (ev): -4.4372 -4.4372 -3.5443 -3.5443 -0.4213 -0.4213 2.6415 2.6415 3.4388 3.4388 4.5004 4.5004 5.8472 5.8472 6.3729 6.3729 6.8887 6.8887 6.9603 6.9603 8.1952 8.1952 8.3404 8.3404 8.4022 8.4022 9.5411 9.5411 10.2958 10.2958 10.9141 10.9141 11.4825 11.4825 12.0792 12.0792 k = 0.0000 0.3523-0.0000 ( 4430 PWs) bands (ev): -4.3923 -4.3923 -3.5515 -3.5515 -0.3446 -0.3446 2.5019 2.5019 3.4104 3.4104 4.4260 4.4260 5.8883 5.8883 6.3734 6.3734 6.8671 6.8671 6.9611 6.9611 8.2579 8.2579 8.2931 8.2931 8.3678 8.3678 9.6071 9.6071 10.2447 10.2447 10.9393 10.9393 11.5701 11.5701 12.0679 12.0679 k = 0.0000 0.3636-0.0000 ( 4432 PWs) bands (ev): -4.3473 -4.3473 -3.5607 -3.5607 -0.2654 -0.2654 2.3642 2.3642 3.3873 3.3873 4.3486 4.3486 5.9363 5.9363 6.3750 6.3750 6.8300 6.8300 6.9766 6.9766 8.2435 8.2435 8.3192 8.3192 8.3369 8.3369 9.6747 9.6747 10.1886 10.1886 10.9588 10.9588 11.6598 11.6598 12.0625 12.0625 k = 0.0000 0.3750-0.0000 ( 4434 PWs) bands (ev): -4.3022 -4.3022 -3.5721 -3.5721 -0.1837 -0.1837 2.2283 2.2283 3.3697 3.3697 4.2699 4.2699 5.9895 5.9895 6.3779 6.3779 6.7904 6.7904 6.9930 6.9930 8.1939 8.1939 8.2947 8.2947 8.3932 8.3932 9.7436 9.7436 10.1278 10.1278 10.9708 10.9708 11.7510 11.7510 12.0637 12.0637 k = 0.0000 0.3864-0.0000 ( 4438 PWs) bands (ev): -4.2571 -4.2571 -3.5858 -3.5858 -0.0996 -0.0996 2.0945 2.0945 3.3575 3.3575 4.1910 4.1910 6.0465 6.0465 6.3826 6.3826 6.7514 6.7514 7.0064 7.0064 8.1452 8.1452 8.2587 8.2587 8.4631 8.4631 9.8130 9.8130 10.0631 10.0631 10.9741 10.9741 11.8418 11.8418 12.0726 12.0726 k = 0.0000 0.3977-0.0000 ( 4436 PWs) bands (ev): -4.2123 -4.2123 -3.6016 -3.6016 -0.0129 -0.0129 1.9628 1.9628 3.3509 3.3509 4.1129 4.1129 6.1059 6.1059 6.3896 6.3896 6.7138 6.7138 7.0152 7.0152 8.0989 8.0989 8.2226 8.2226 8.5354 8.5354 9.8806 9.8806 9.9973 9.9973 10.9677 10.9677 11.9278 11.9278 12.0931 12.0931 k = 0.0000 0.4091-0.0000 ( 4450 PWs) bands (ev): -4.1678 -4.1678 -3.6198 -3.6198 0.0763 0.0763 1.8332 1.8332 3.3499 3.3499 4.0364 4.0364 6.1660 6.1660 6.3996 6.3996 6.6780 6.6780 7.0181 7.0181 8.0563 8.0563 8.1869 8.1869 8.6098 8.6098 9.9029 9.9029 9.9740 9.9740 10.9513 10.9513 11.9983 11.9983 12.1353 12.1353 k = 0.0000 0.4205-0.0000 ( 4444 PWs) bands (ev): -4.1239 -4.1239 -3.6402 -3.6402 0.1679 0.1679 1.7058 1.7058 3.3546 3.3546 3.9622 3.9622 6.2247 6.2247 6.4144 6.4144 6.6442 6.6442 7.0139 7.0139 8.0190 8.0190 8.1521 8.1521 8.6861 8.6861 9.8362 9.8362 10.0373 10.0373 10.9249 10.9249 12.0444 12.0444 12.2068 12.2068 k = 0.0000 0.4318-0.0000 ( 4448 PWs) bands (ev): -4.0805 -4.0805 -3.6628 -3.6628 0.2620 0.2620 1.5807 1.5807 3.3648 3.3648 3.8907 3.8907 6.2785 6.2785 6.4363 6.4363 6.6129 6.6129 7.0016 7.0016 7.9883 7.9883 8.1183 8.1183 8.7641 8.7641 9.7589 9.7589 10.1090 10.1090 10.8894 10.8894 12.0760 12.0760 12.2940 12.2940 k = 0.0000 0.4432-0.0000 ( 4446 PWs) bands (ev): -4.0380 -4.0380 -3.6876 -3.6876 0.3586 0.3586 1.4578 1.4578 3.3807 3.3807 3.8225 3.8225 6.3232 6.3232 6.4678 6.4678 6.5851 6.5851 6.9808 6.9808 7.9651 7.9651 8.0860 8.0860 8.8437 8.8437 9.6786 9.6786 10.1820 10.1820 10.8456 10.8456 12.1030 12.1030 12.3304 12.3304 k = 0.0000 0.4545-0.0000 ( 4446 PWs) bands (ev): -3.9964 -3.9964 -3.7146 -3.7146 0.4576 0.4576 1.3372 1.3372 3.4021 3.4021 3.7578 3.7578 6.3572 6.3572 6.5035 6.5035 6.5675 6.5675 6.9513 6.9513 7.9499 7.9499 8.0556 8.0556 8.9247 8.9247 9.5963 9.5963 10.2554 10.2554 10.7948 10.7948 12.1291 12.1291 12.3159 12.3159 k = 0.0000 0.4659-0.0000 ( 4442 PWs) bands (ev): -3.9559 -3.9559 -3.7437 -3.7437 0.5591 0.5591 1.2189 1.2189 3.4289 3.4289 3.6970 3.6970 6.3833 6.3833 6.5092 6.5092 6.5907 6.5907 6.9136 6.9136 7.9426 7.9426 8.0275 8.0275 9.0069 9.0069 9.5127 9.5127 10.3286 10.3286 10.7381 10.7381 12.1552 12.1552 12.2977 12.2977 k = 0.0000 0.4773-0.0000 ( 4450 PWs) bands (ev): -3.9166 -3.9166 -3.7747 -3.7747 0.6631 0.6631 1.1030 1.1030 3.4611 3.4611 3.6405 3.6405 6.4056 6.4056 6.4905 6.4905 6.6442 6.6442 6.8685 6.8685 7.9429 7.9429 8.0022 8.0022 9.0901 9.0901 9.4283 9.4283 10.4013 10.4013 10.6766 10.6766 12.1813 12.1813 12.2776 12.2776 k = 0.0000 0.4886-0.0000 ( 4458 PWs) bands (ev): -3.8787 -3.8787 -3.8077 -3.8077 0.7694 0.7694 0.9894 0.9894 3.4985 3.4985 3.5884 3.5884 6.4266 6.4266 6.4689 6.4689 6.7031 6.7031 6.8174 6.8174 7.9498 7.9498 7.9803 7.9803 9.1742 9.1742 9.3436 9.3436 10.4730 10.4730 10.6114 10.6114 12.2070 12.2071 12.2556 12.2556 k = 0.0000 0.5000-0.0000 ( 4460 PWs) bands (ev): -3.8424 -3.8424 -3.8424 -3.8424 0.8782 0.8782 0.8782 0.8782 3.5410 3.5410 3.5410 3.5410 6.4475 6.4475 6.4475 6.4475 6.7616 6.7616 6.7616 6.7616 7.9626 7.9626 7.9626 7.9626 9.2587 9.2587 9.2587 9.2587 10.5433 10.5433 10.5433 10.5433 12.2320 12.2320 12.2320 12.2320 k = 0.0000 0.5000-0.0000 ( 4460 PWs) bands (ev): -3.8424 -3.8424 -3.8424 -3.8424 0.8782 0.8782 0.8782 0.8782 3.5410 3.5410 3.5410 3.5410 6.4475 6.4475 6.4475 6.4475 6.7616 6.7616 6.7616 6.7616 7.9626 7.9626 7.9626 7.9626 9.2587 9.2587 9.2587 9.2587 10.5433 10.5433 10.5433 10.5433 12.2320 12.2320 12.2320 12.2320 k = 0.0114 0.5000-0.0000 ( 4456 PWs) bands (ev): -3.8421 -3.8421 -3.8421 -3.8421 0.8792 0.8792 0.8798 0.8798 3.5414 3.5414 3.5420 3.5420 6.4403 6.4403 6.4499 6.4499 6.7551 6.7551 6.7684 6.7684 7.9619 7.9619 7.9621 7.9621 9.2375 9.2375 9.2472 9.2472 10.5517 10.5517 10.5629 10.5629 12.2294 12.2294 12.2346 12.2346 k = 0.0227 0.5000-0.0000 ( 4452 PWs) bands (ev): -3.8412 -3.8412 -3.8411 -3.8411 0.8828 0.8828 0.8841 0.8841 3.5431 3.5431 3.5444 3.5444 6.4289 6.4289 6.4473 6.4473 6.7490 6.7490 6.7748 6.7748 7.9599 7.9599 7.9603 7.9603 9.1861 9.1861 9.2044 9.2044 10.5868 10.5868 10.6077 10.6077 12.2269 12.2269 12.2371 12.2371 k = 0.0341 0.5000-0.0000 ( 4452 PWs) bands (ev): -3.8396 -3.8396 -3.8396 -3.8396 0.8891 0.8891 0.8909 0.8909 3.5461 3.5461 3.5481 3.5481 6.4139 6.4139 6.4395 6.4395 6.7436 6.7436 6.7805 6.7805 7.9566 7.9566 7.9572 7.9572 9.1103 9.1103 9.1352 9.1352 10.6435 10.6435 10.6722 10.6722 12.2243 12.2243 12.2394 12.2394 k = 0.0455 0.5000-0.0000 ( 4444 PWs) bands (ev): -3.8375 -3.8375 -3.8374 -3.8374 0.8979 0.8979 0.9004 0.9004 3.5504 3.5504 3.5532 3.5532 6.3957 6.3957 6.4267 6.4267 6.7389 6.7389 6.7849 6.7849 7.9521 7.9521 7.9527 7.9527 9.0161 9.0161 9.0458 9.0458 10.7156 10.7156 10.7502 10.7502 12.2215 12.2215 12.2410 12.2410 k = 0.0568 0.5000-0.0000 ( 4440 PWs) bands (ev): -3.8348 -3.8348 -3.8347 -3.8347 0.9094 0.9094 0.9125 0.9125 3.5559 3.5559 3.5595 3.5595 6.3748 6.3748 6.4092 6.4092 6.7345 6.7345 6.7875 6.7875 7.9462 7.9462 7.9467 7.9467 8.9085 8.9085 8.9418 8.9418 10.7975 10.7975 10.8365 10.8365 12.2182 12.2182 12.2415 12.2415 k = 0.0682 0.5000-0.0000 ( 4440 PWs) bands (ev): -3.8315 -3.8315 -3.8314 -3.8314 0.9235 0.9235 0.9272 0.9272 3.5626 3.5626 3.5670 3.5670 6.3518 6.3518 6.3876 6.3876 6.7300 6.7300 6.7882 6.7882 7.9388 7.9388 7.9389 7.9389 8.7916 8.7916 8.8275 8.8275 10.8847 10.8847 10.9268 10.9268 12.2141 12.2141 12.2401 12.2401 k = 0.0795 0.5000-0.0000 ( 4456 PWs) bands (ev): -3.8276 -3.8276 -3.8275 -3.8275 0.9401 0.9401 0.9444 0.9444 3.5703 3.5703 3.5757 3.5757 6.3271 6.3271 6.3626 6.3626 6.7251 6.7251 6.7865 6.7865 7.9290 7.9290 7.9297 7.9297 8.6685 8.6685 8.7066 8.7066 10.9738 10.9738 11.0182 11.0182 12.2090 12.2090 12.2362 12.2363 k = 0.0909 0.5000-0.0000 ( 4452 PWs) bands (ev): -3.8232 -3.8232 -3.8231 -3.8231 0.9593 0.9593 0.9642 0.9642 3.5789 3.5789 3.5854 3.5854 6.3011 6.3011 6.3347 6.3347 6.7191 6.7191 6.7824 6.7824 7.9164 7.9164 7.9182 7.9182 8.5418 8.5418 8.5819 8.5819 11.0622 11.0622 11.1081 11.1081 12.2028 12.2028 12.2295 12.2295 k = 0.1023 0.5000-0.0000 ( 4448 PWs) bands (ev): -3.8182 -3.8182 -3.8181 -3.8181 0.9811 0.9811 0.9866 0.9866 3.5884 3.5884 3.5961 3.5961 6.2740 6.2740 6.3044 6.3044 6.7119 6.7119 6.7755 6.7755 7.9000 7.9000 7.9033 7.9033 8.4142 8.4142 8.4561 8.4561 11.1478 11.1478 11.1945 11.1945 12.1957 12.1957 12.2203 12.2203 k = 0.1136 0.5000-0.0000 ( 4440 PWs) bands (ev): -3.8128 -3.8128 -3.8126 -3.8126 1.0055 1.0055 1.0115 1.0115 3.5986 3.5986 3.6076 3.6076 6.2463 6.2463 6.2724 6.2724 6.7030 6.7030 6.7659 6.7659 7.8775 7.8775 7.8826 7.8826 8.2892 8.2892 8.3330 8.3330 11.2290 11.2290 11.2761 11.2761 12.1887 12.1887 12.2099 12.2099 k = 0.1250 0.5000-0.0000 ( 4432 PWs) bands (ev): -3.8068 -3.8068 -3.8066 -3.8066 1.0324 1.0324 1.0390 1.0390 3.6094 3.6094 3.6198 3.6198 6.2183 6.2183 6.2391 6.2391 6.6922 6.6922 6.7534 6.7534 7.8445 7.8445 7.8509 7.8509 8.1730 8.1730 8.2179 8.2179 11.3045 11.3045 11.3513 11.3513 12.1828 12.1828 12.2001 12.2001 k = 0.1364 0.5000-0.0000 ( 4446 PWs) bands (ev): -3.8004 -3.8004 -3.8002 -3.8002 1.0618 1.0618 1.0689 1.0689 3.6206 3.6206 3.6326 3.6326 6.1902 6.1902 6.2048 6.2048 6.6792 6.6792 6.7379 6.7379 7.7933 7.7933 7.7983 7.7983 8.0762 8.0762 8.1192 8.1192 11.3733 11.3733 11.4193 11.4193 12.1793 12.1793 12.1929 12.1929 k = 0.1477 0.5000-0.0000 ( 4452 PWs) bands (ev): -3.7936 -3.7936 -3.7934 -3.7934 1.0936 1.0936 1.1013 1.1013 3.6322 3.6322 3.6458 3.6458 6.1622 6.1622 6.1701 6.1701 6.6640 6.6640 6.7194 6.7194 7.7154 7.7154 7.7163 7.7163 8.0091 8.0091 8.0453 8.0453 11.4348 11.4348 11.4794 11.4794 12.1793 12.1793 12.1899 12.1899 k = 0.1591 0.5000-0.0000 ( 4448 PWs) bands (ev): -3.7863 -3.7863 -3.7861 -3.7861 1.1280 1.1280 1.1362 1.1362 3.6438 3.6438 3.6593 3.6593 6.1347 6.1347 6.1352 6.1352 6.6461 6.6461 6.6978 6.6978 7.6065 7.6065 7.6147 7.6147 7.9681 7.9681 7.9959 7.9959 11.4891 11.4891 11.5315 11.5315 12.1837 12.1837 12.1921 12.1921 k = 0.1705 0.5000-0.0000 ( 4444 PWs) bands (ev): -3.7788 -3.7788 -3.7785 -3.7785 1.1647 1.1647 1.1735 1.1735 3.6555 3.6555 3.6729 3.6729 6.1005 6.1005 6.1077 6.1077 6.6254 6.6254 6.6729 6.6729 7.4836 7.4836 7.4974 7.4974 7.9419 7.9419 7.9629 7.9629 11.5364 11.5364 11.5761 11.5761 12.1927 12.1927 12.1998 12.1998 k = 0.1818 0.5000-0.0000 ( 4440 PWs) bands (ev): -3.7708 -3.7708 -3.7706 -3.7706 1.2039 1.2039 1.2131 1.2131 3.6670 3.6670 3.6864 3.6864 6.0662 6.0662 6.0816 6.0816 6.6016 6.6016 6.6446 6.6446 7.3549 7.3549 7.3723 7.3723 7.9230 7.9230 7.9388 7.9388 11.5779 11.5779 11.6142 11.6142 12.2064 12.2064 12.2131 12.2131 k = 0.1932 0.5000-0.0000 ( 4452 PWs) bands (ev): -3.7626 -3.7626 -3.7623 -3.7623 1.2454 1.2454 1.2551 1.2551 3.6781 3.6781 3.6997 3.6997 6.0326 6.0326 6.0563 6.0563 6.5738 6.5738 6.6123 6.6123 7.2251 7.2251 7.2446 7.2446 7.9079 7.9079 7.9197 7.9197 11.6146 11.6146 11.6473 11.6473 12.2242 12.2242 12.2312 12.2312 k = 0.2045 0.5000-0.0000 ( 4440 PWs) bands (ev): -3.7541 -3.7541 -3.7539 -3.7539 1.2893 1.2893 1.2994 1.2994 3.6889 3.6889 3.7126 3.7126 5.9999 5.9999 6.0320 6.0320 6.5411 6.5411 6.5755 6.5755 7.0973 7.0973 7.1175 7.1175 7.8952 7.8952 7.9036 7.9036 11.6483 11.6483 11.6771 11.6771 12.2457 12.2457 12.2535 12.2535 k = 0.2159 0.5000-0.0000 ( 4424 PWs) bands (ev): -3.7455 -3.7455 -3.7452 -3.7452 1.3355 1.3355 1.3460 1.3460 3.6991 3.6991 3.7250 3.7250 5.9683 5.9683 6.0086 6.0086 6.5017 6.5017 6.5328 6.5328 6.9744 6.9744 6.9941 6.9941 7.8841 7.8841 7.8895 7.8895 11.6803 11.6803 11.7051 11.7051 12.2702 12.2702 12.2791 12.2791 k = 0.2273 0.5000-0.0000 ( 4418 PWs) bands (ev): -3.7366 -3.7366 -3.7363 -3.7363 1.3839 1.3839 1.3948 1.3948 3.7085 3.7085 3.7367 3.7367 5.9379 5.9379 5.9859 5.9859 6.4526 6.4526 6.4823 6.4823 6.8602 6.8602 6.8774 6.8774 7.8742 7.8742 7.8769 7.8769 11.7120 11.7120 11.7329 11.7329 12.2974 12.2974 12.3075 12.3075 k = 0.2386 0.5000-0.0000 ( 4410 PWs) bands (ev): -3.7276 -3.7276 -3.7273 -3.7273 1.4345 1.4345 1.4458 1.4458 3.7173 3.7173 3.7476 3.7476 5.9089 5.9089 5.9637 5.9637 6.3898 6.3898 6.4214 6.4214 6.7594 6.7594 6.7715 6.7715 7.8653 7.8653 7.8655 7.8655 11.7447 11.7447 11.7617 11.7617 12.3267 12.3267 12.3380 12.3380 k = 0.2500 0.5000-0.0000 ( 4394 PWs) bands (ev): -3.7186 -3.7186 -3.7183 -3.7183 1.4872 1.4872 1.4989 1.4989 3.7251 3.7251 3.7576 3.7576 5.8811 5.8811 5.9410 5.9410 6.3105 6.3105 6.3478 6.3478 6.6757 6.6757 6.6799 6.6799 7.8551 7.8551 7.8574 7.8574 11.7790 11.7790 11.7923 11.7923 12.3579 12.3579 12.3704 12.3704 k = 0.2614 0.5000-0.0000 ( 4396 PWs) bands (ev): -3.7095 -3.7095 -3.7092 -3.7092 1.5420 1.5420 1.5540 1.5540 3.7321 3.7321 3.7666 3.7666 5.8543 5.8543 5.9161 5.9161 6.2155 6.2155 6.2628 6.2628 6.6037 6.6037 6.6089 6.6089 7.8459 7.8459 7.8505 7.8505 11.8158 11.8158 11.8255 11.8255 12.3909 12.3909 12.4043 12.4043 k = 0.2727 0.5000-0.0000 ( 4400 PWs) bands (ev): -3.7004 -3.7004 -3.7001 -3.7001 1.5988 1.5988 1.6111 1.6111 3.7382 3.7382 3.7744 3.7744 5.8278 5.8278 5.8856 5.8856 6.1098 6.1098 6.1729 6.1729 6.5405 6.5405 6.5554 6.5554 7.8376 7.8376 7.8444 7.8444 11.8556 11.8556 11.8617 11.8617 12.4253 12.4253 12.4396 12.4396 k = 0.2841 0.5000-0.0000 ( 4412 PWs) bands (ev): -3.6914 -3.6914 -3.6910 -3.6910 1.6574 1.6574 1.6700 1.6700 3.7433 3.7433 3.7811 3.7811 5.7991 5.7991 5.8421 5.8421 6.0007 6.0007 6.0894 6.0894 6.4864 6.4864 6.5106 6.5106 7.8304 7.8304 7.8392 7.8392 11.8985 11.8985 11.9012 11.9012 12.4612 12.4612 12.4761 12.4761 k = 0.2955 0.5000-0.0000 ( 4410 PWs) bands (ev): -3.6824 -3.6824 -3.6821 -3.6821 1.7179 1.7179 1.7308 1.7308 3.7475 3.7475 3.7866 3.7866 5.7597 5.7597 5.7764 5.7764 5.9003 5.9003 6.0251 6.0251 6.4384 6.4384 6.4714 6.4714 7.8243 7.8243 7.8349 7.8349 11.9443 11.9443 11.9448 11.9448 12.4983 12.4983 12.5137 12.5137 k = 0.3068 0.5000-0.0000 ( 4406 PWs) bands (ev): -3.6737 -3.6737 -3.6733 -3.6733 1.7801 1.7801 1.7931 1.7931 3.7509 3.7509 3.7909 3.7909 5.6873 5.6873 5.6890 5.6890 5.8317 5.8317 5.9836 5.9836 6.3944 6.3944 6.4359 6.4359 7.8192 7.8192 7.8314 7.8314 11.9909 11.9909 11.9946 11.9946 12.5366 12.5366 12.5522 12.5522 k = 0.3182 0.5000-0.0000 ( 4416 PWs) bands (ev): -3.6651 -3.6651 -3.6648 -3.6648 1.8438 1.8438 1.8570 1.8570 3.7534 3.7534 3.7940 3.7940 5.5831 5.5831 5.5863 5.5863 5.7970 5.7970 5.9580 5.9580 6.3534 6.3534 6.4030 6.4030 7.8152 7.8152 7.8288 7.8288 12.0409 12.0409 12.0478 12.0478 12.5758 12.5758 12.5914 12.5914 k = 0.3295 0.5000-0.0000 ( 4408 PWs) bands (ev): -3.6567 -3.6567 -3.6564 -3.6564 1.9089 1.9089 1.9222 1.9222 3.7553 3.7553 3.7960 3.7960 5.4718 5.4718 5.4721 5.4721 5.7766 5.7766 5.9412 5.9412 6.3148 6.3148 6.3721 6.3721 7.8122 7.8122 7.8269 7.8269 12.0944 12.0944 12.1042 12.1042 12.6158 12.6158 12.6310 12.6310 k = 0.3409 0.5000-0.0000 ( 4412 PWs) bands (ev): -3.6487 -3.6487 -3.6484 -3.6484 1.9752 1.9752 1.9886 1.9886 3.7564 3.7564 3.7970 3.7970 5.3554 5.3554 5.3579 5.3579 5.7623 5.7623 5.9291 5.9291 6.2784 6.2784 6.3428 6.3428 7.8102 7.8102 7.8258 7.8258 12.1510 12.1510 12.1637 12.1637 12.6562 12.6562 12.6708 12.6708 k = 0.3523 0.5000-0.0000 ( 4416 PWs) bands (ev): -3.6410 -3.6410 -3.6407 -3.6407 2.0424 2.0424 2.0558 2.0558 3.7571 3.7571 3.7970 3.7970 5.2391 5.2391 5.2439 5.2439 5.7515 5.7515 5.9199 5.9199 6.2442 6.2442 6.3150 6.3150 7.8092 7.8092 7.8253 7.8253 12.2103 12.2103 12.2258 12.2258 12.6969 12.6969 12.7102 12.7102 k = 0.3636 0.5000-0.0000 ( 4412 PWs) bands (ev): -3.6337 -3.6337 -3.6334 -3.6334 2.1104 2.1104 2.1237 2.1237 3.7573 3.7573 3.7962 3.7962 5.1246 5.1246 5.1311 5.1311 5.7435 5.7435 5.9123 5.9123 6.2123 6.2123 6.2886 6.2886 7.8090 7.8090 7.8254 7.8254 12.2722 12.2722 12.2902 12.2902 12.7375 12.7375 12.7486 12.7486 k = 0.3750 0.5000-0.0000 ( 4424 PWs) bands (ev): -3.6267 -3.6267 -3.6265 -3.6265 2.1786 2.1786 2.1918 2.1918 3.7573 3.7573 3.7946 3.7946 5.0129 5.0129 5.0206 5.0206 5.7379 5.7379 5.9054 5.9054 6.1829 6.1829 6.2636 6.2636 7.8097 7.8097 7.8260 7.8260 12.3359 12.3359 12.3563 12.3563 12.7774 12.7775 12.7848 12.7848 k = 0.3864 0.5000-0.0000 ( 4412 PWs) bands (ev): -3.6203 -3.6203 -3.6200 -3.6200 2.2467 2.2467 2.2597 2.2597 3.7570 3.7570 3.7924 3.7924 4.9047 4.9047 4.9132 4.9132 5.7342 5.7342 5.8988 5.8988 6.1564 6.1564 6.2399 6.2399 7.8109 7.8109 7.8269 7.8269 12.4010 12.4010 12.4233 12.4233 12.8159 12.8159 12.8164 12.8164 k = 0.3977 0.5000-0.0000 ( 4408 PWs) bands (ev): -3.6143 -3.6143 -3.6141 -3.6141 2.3142 2.3142 2.3268 2.3268 3.7566 3.7566 3.7897 3.7897 4.8008 4.8008 4.8097 4.8097 5.7325 5.7325 5.8917 5.8917 6.1331 6.1331 6.2176 6.2176 7.8128 7.8128 7.8282 7.8282 12.4667 12.4667 12.4904 12.4904 12.8403 12.8403 12.8509 12.8509 k = 0.4091 0.5000-0.0000 ( 4406 PWs) bands (ev): -3.6089 -3.6089 -3.6087 -3.6087 2.3803 2.3803 2.3925 2.3925 3.7563 3.7563 3.7867 3.7867 4.7020 4.7020 4.7111 4.7111 5.7326 5.7326 5.8838 5.8838 6.1133 6.1133 6.1967 6.1967 7.8151 7.8151 7.8295 7.8295 12.5320 12.5320 12.5563 12.5563 12.8558 12.8558 12.8764 12.8764 k = 0.4205 0.5000-0.0000 ( 4406 PWs) bands (ev): -3.6040 -3.6040 -3.6038 -3.6038 2.4442 2.4442 2.4557 2.4557 3.7560 3.7560 3.7834 3.7834 4.6093 4.6093 4.6183 4.6183 5.7344 5.7344 5.8748 5.8748 6.0974 6.0974 6.1773 6.1773 7.8176 7.8176 7.8309 7.8309 12.5956 12.5956 12.6194 12.6194 12.8659 12.8659 12.8897 12.8897 k = 0.4318 0.5000-0.0000 ( 4406 PWs) bands (ev): -3.5997 -3.5997 -3.5995 -3.5995 2.5049 2.5049 2.5155 2.5155 3.7559 3.7559 3.7800 3.7800 4.5238 4.5238 4.5324 4.5324 5.7378 5.7378 5.8644 5.8644 6.0854 6.0854 6.1592 6.1592 7.8203 7.8203 7.8322 7.8322 12.6559 12.6559 12.6775 12.6775 12.8741 12.8741 12.8995 12.8995 k = 0.4432 0.5000-0.0000 ( 4408 PWs) bands (ev): -3.5960 -3.5960 -3.5959 -3.5959 2.5610 2.5610 2.5705 2.5705 3.7561 3.7561 3.7766 3.7766 4.4470 4.4470 4.4549 4.4549 5.7428 5.7428 5.8528 5.8528 6.0774 6.0774 6.1427 6.1427 7.8231 7.8231 7.8334 7.8334 12.7102 12.7102 12.7275 12.7275 12.8833 12.8833 12.9109 12.9109 k = 0.4545 0.5000-0.0000 ( 4408 PWs) bands (ev): -3.5930 -3.5930 -3.5929 -3.5929 2.6109 2.6109 2.6191 2.6191 3.7566 3.7566 3.7732 3.7732 4.3805 4.3805 4.3874 4.3874 5.7494 5.7494 5.8403 5.8403 6.0729 6.0729 6.1277 6.1277 7.8258 7.8258 7.8342 7.8342 12.7552 12.7552 12.7664 12.7664 12.8960 12.8960 12.9259 12.9259 k = 0.4659 0.5000-0.0000 ( 4404 PWs) bands (ev): -3.5906 -3.5906 -3.5905 -3.5905 2.6529 2.6529 2.6594 2.6594 3.7575 3.7575 3.7701 3.7701 4.3261 4.3261 4.3317 4.3317 5.7573 5.7573 5.8272 5.8272 6.0717 6.0717 6.1142 6.1142 7.8282 7.8282 7.8347 7.8347 12.7873 12.7873 12.7927 12.7927 12.9141 12.9141 12.9435 12.9435 k = 0.4773 0.5000-0.0000 ( 4400 PWs) bands (ev): -3.5889 -3.5889 -3.5888 -3.5888 2.6851 2.6851 2.6896 2.6896 3.7587 3.7587 3.7672 3.7672 4.2858 4.2858 4.2897 4.2897 5.7666 5.7666 5.8139 5.8139 6.0733 6.0733 6.1023 6.1023 7.8304 7.8304 7.8347 7.8347 12.8062 12.8062 12.8082 12.8082 12.9357 12.9357 12.9592 12.9592 k = 0.4886 0.5000-0.0000 ( 4408 PWs) bands (ev): -3.5878 -3.5878 -3.5878 -3.5878 2.7057 2.7057 2.7081 2.7081 3.7603 3.7603 3.7646 3.7646 4.2612 4.2612 4.2632 4.2632 5.7770 5.7770 5.8010 5.8010 6.0775 6.0775 6.0922 6.0922 7.8321 7.8321 7.8343 7.8343 12.8155 12.8155 12.8161 12.8161 12.9550 12.9550 12.9680 12.9680 k = 0.5000 0.5000-0.0000 ( 4412 PWs) bands (ev): -3.5875 -3.5875 -3.5875 -3.5875 2.7136 2.7136 2.7136 2.7136 3.7623 3.7623 3.7623 3.7623 4.2535 4.2535 4.2535 4.2535 5.7886 5.7886 5.7886 5.7886 6.0838 6.0838 6.0838 6.0838 7.8335 7.8335 7.8335 7.8335 12.8183 12.8183 12.8183 12.8183 12.9667 12.9667 12.9667 12.9667 k = 0.5000 0.5000-0.0000 ( 4412 PWs) bands (ev): -3.5875 -3.5875 -3.5875 -3.5875 2.7136 2.7136 2.7136 2.7136 3.7623 3.7623 3.7623 3.7623 4.2535 4.2535 4.2535 4.2535 5.7886 5.7886 5.7886 5.7886 6.0838 6.0838 6.0838 6.0838 7.8335 7.8335 7.8335 7.8335 12.8183 12.8183 12.8183 12.8183 12.9667 12.9667 12.9667 12.9667 k = 0.4919 0.4919-0.0000 ( 4414 PWs) bands (ev): -3.5885 -3.5885 -3.5872 -3.5872 2.6988 2.6988 2.7150 2.7150 3.7602 3.7602 3.7647 3.7647 4.2542 4.2542 4.2702 4.2702 5.7766 5.7766 5.8014 5.8014 6.0774 6.0774 6.0922 6.0922 7.8319 7.8319 7.8346 7.8346 12.8150 12.8150 12.8166 12.8166 12.9534 12.9534 12.9693 12.9693 k = 0.4839 0.4839-0.0000 ( 4406 PWs) bands (ev): -3.5915 -3.5915 -3.5862 -3.5862 2.6566 2.6566 2.7189 2.7189 3.7579 3.7579 3.7681 3.7681 4.2566 4.2566 4.3182 4.3182 5.7638 5.7638 5.8167 5.8167 6.0730 6.0730 6.1026 6.1026 7.8291 7.8291 7.8361 7.8361 12.8051 12.8051 12.8112 12.8112 12.9250 12.9250 12.9668 12.9668 k = 0.4758 0.4758-0.0000 ( 4414 PWs) bands (ev): -3.5966 -3.5966 -3.5846 -3.5846 2.5913 2.5913 2.7255 2.7255 3.7551 3.7551 3.7730 3.7730 4.2605 4.2605 4.3930 4.3930 5.7485 5.7485 5.8359 5.8359 6.0706 6.0706 6.1148 6.1148 7.8247 7.8247 7.8385 7.8385 12.7875 12.7875 12.8019 12.8019 12.8832 12.8832 12.9592 12.9592 k = 0.4677 0.4677-0.0000 ( 4410 PWs) bands (ev): -3.6037 -3.6037 -3.5824 -3.5824 2.5082 2.5082 2.7347 2.7347 3.7520 3.7520 3.7795 3.7795 4.2660 4.2660 4.4894 4.4894 5.7301 5.7301 5.8595 5.8595 6.0701 6.0701 6.1289 6.1289 7.8191 7.8191 7.8418 7.8418 12.7608 12.7608 12.7871 12.7871 12.8341 12.8341 12.9413 12.9413 k = 0.4597 0.4597-0.0000 ( 4406 PWs) bands (ev): -3.6127 -3.6127 -3.5796 -3.5796 2.4123 2.4123 2.7465 2.7465 3.7488 3.7488 3.7877 3.7877 4.2730 4.2730 4.6023 4.6023 5.7079 5.7079 5.8876 5.8876 6.0715 6.0715 6.1449 6.1449 7.8126 7.8126 7.8460 7.8460 12.7230 12.7230 12.7577 12.7577 12.7910 12.7910 12.9069 12.9069 k = 0.4516 0.4516-0.0000 ( 4410 PWs) bands (ev): -3.6238 -3.6238 -3.5763 -3.5763 2.3074 2.3074 2.7609 2.7609 3.7458 3.7458 3.7976 3.7976 4.2818 4.2818 4.7278 4.7278 5.6820 5.6820 5.9197 5.9197 6.0746 6.0746 6.1626 6.1626 7.8056 7.8056 7.8513 7.8513 12.6721 12.6721 12.7067 12.7067 12.7645 12.7645 12.8594 12.8594 k = 0.4435 0.4435-0.0000 ( 4409 PWs) bands (ev): -3.6369 -3.6369 -3.5724 -3.5724 2.1965 2.1965 2.7780 2.7780 3.7435 3.7435 3.8094 3.8094 4.2921 4.2921 4.8629 4.8629 5.6521 5.6521 5.9553 5.9553 6.0793 6.0793 6.1821 6.1821 7.7988 7.7988 7.8575 7.8575 12.6100 12.6100 12.6484 12.6484 12.7399 12.7399 12.8058 12.8058 k = 0.4355 0.4355-0.0000 ( 4411 PWs) bands (ev): -3.6519 -3.6519 -3.5680 -3.5680 2.0816 2.0816 2.7977 2.7977 3.7422 3.7422 3.8229 3.8229 4.3041 4.3041 5.0053 5.0053 5.6187 5.6187 5.9938 5.9938 6.0856 6.0856 6.2034 6.2034 7.7926 7.7926 7.8648 7.8648 12.5417 12.5417 12.5852 12.5852 12.7118 12.7118 12.7507 12.7507 k = 0.4274 0.4274-0.0000 ( 4415 PWs) bands (ev): -3.6689 -3.6689 -3.5632 -3.5632 1.9644 1.9644 2.8199 2.8199 3.7424 3.7424 3.8382 3.8382 4.3179 4.3179 5.1530 5.1530 5.5820 5.5820 6.0341 6.0341 6.0936 6.0936 6.2264 6.2264 7.7875 7.7875 7.8731 7.8731 12.4701 12.4701 12.5180 12.5180 12.6749 12.6749 12.7003 12.7003 k = 0.4194 0.4194-0.0000 ( 4405 PWs) bands (ev): -3.6878 -3.6878 -3.5580 -3.5580 1.8458 1.8458 2.8448 2.8448 3.7445 3.7445 3.8552 3.8552 4.3333 4.3333 5.3034 5.3034 5.5437 5.5437 6.0743 6.0743 6.1046 6.1046 6.2512 6.2512 7.7840 7.7840 7.8826 7.8826 12.3968 12.3968 12.4486 12.4486 12.6234 12.6234 12.6611 12.6611 k = 0.4113 0.4113-0.0000 ( 4407 PWs) bands (ev): -3.7085 -3.7085 -3.5525 -3.5525 1.7268 1.7268 2.8722 2.8722 3.7489 3.7489 3.8741 3.8741 4.3506 4.3506 5.4383 5.4383 5.5211 5.5211 6.1036 6.1036 6.1287 6.1287 6.2776 6.2776 7.7825 7.7825 7.8931 7.8931 12.3228 12.3228 12.3788 12.3788 12.5667 12.5667 12.6245 12.6245 k = 0.4032 0.4032-0.0000 ( 4397 PWs) bands (ev): -3.7311 -3.7311 -3.5467 -3.5467 1.6079 1.6079 2.9022 2.9022 3.7558 3.7558 3.8948 3.8948 4.3697 4.3697 5.4367 5.4367 5.6339 5.6339 6.1181 6.1181 6.1696 6.1696 6.3056 6.3056 7.7834 7.7834 7.9049 7.9049 12.2482 12.2482 12.3104 12.3104 12.5102 12.5102 12.5865 12.5865 k = 0.3952 0.3952-0.0000 ( 4397 PWs) bands (ev): -3.7555 -3.7555 -3.5408 -3.5408 1.4896 1.4896 2.9348 2.9348 3.7656 3.7656 3.9173 3.9173 4.3906 4.3906 5.3908 5.3908 5.7887 5.7887 6.1309 6.1309 6.2149 6.2149 6.3350 6.3350 7.7869 7.7869 7.9178 7.9178 12.1731 12.1731 12.2447 12.2447 12.4559 12.4559 12.5462 12.5462 k = 0.3871 0.3871-0.0000 ( 4397 PWs) bands (ev): -3.7816 -3.7816 -3.5347 -3.5347 1.3723 1.3723 2.9699 2.9699 3.7785 3.7785 3.9415 3.9415 4.4134 4.4134 5.3397 5.3397 5.9422 5.9422 6.1443 6.1443 6.2650 6.2650 6.3659 6.3659 7.7932 7.7932 7.9320 7.9320 12.0972 12.0972 12.1824 12.1824 12.4057 12.4057 12.5037 12.5037 k = 0.3790 0.3790-0.0000 ( 4405 PWs) bands (ev): -3.8094 -3.8094 -3.5285 -3.5285 1.2563 1.2563 3.0075 3.0075 3.7948 3.7948 3.9676 3.9676 4.4382 4.4382 5.2861 5.2861 6.0812 6.0812 6.1597 6.1597 6.3289 6.3289 6.3980 6.3980 7.8026 7.8026 7.9474 7.9474 12.0204 12.0204 12.1236 12.1236 12.3617 12.3617 12.4588 12.4588 k = 0.3710 0.3710-0.0000 ( 4409 PWs) bands (ev): -3.8389 -3.8389 -3.5223 -3.5223 1.1417 1.1417 3.0477 3.0477 3.8146 3.8146 3.9955 3.9955 4.4649 4.4649 5.2309 5.2309 6.1645 6.1645 6.1968 6.1968 6.4241 6.4241 6.4335 6.4335 7.8150 7.8150 7.9641 7.9641 11.9427 11.9427 12.0677 12.0677 12.3259 12.3259 12.4119 12.4119 k = 0.3629 0.3629-0.0000 ( 4405 PWs) bands (ev): -3.8698 -3.8698 -3.5163 -3.5163 1.0288 1.0288 3.0904 3.0904 3.8381 3.8381 4.0251 4.0251 4.4935 4.4935 5.1748 5.1748 6.1847 6.1847 6.2555 6.2555 6.4655 6.4655 6.5643 6.5643 7.8306 7.8306 7.9821 7.9821 11.8642 11.8642 12.0137 12.0137 12.3003 12.3003 12.3629 12.3629 k = 0.3548 0.3548-0.0000 ( 4413 PWs) bands (ev): -3.9023 -3.9023 -3.5104 -3.5104 0.9176 0.9176 3.1356 3.1356 3.8652 3.8652 4.0566 4.0566 4.5241 4.5241 5.1183 5.1183 6.2015 6.2015 6.2924 6.2924 6.5013 6.5013 6.7245 6.7245 7.8494 7.8494 8.0013 8.0013 11.7848 11.7848 11.9609 11.9609 12.2860 12.2860 12.3124 12.3124 k = 0.3468 0.3468-0.0000 ( 4413 PWs) bands (ev): -3.9361 -3.9361 -3.5047 -3.5047 0.8085 0.8085 3.1832 3.1832 3.8960 3.8960 4.0898 4.0898 4.5566 4.5566 5.0621 5.0621 6.2185 6.2185 6.3161 6.3161 6.5382 6.5382 6.8950 6.8950 7.8713 7.8713 8.0219 8.0219 11.7047 11.7047 11.9088 11.9088 12.2565 12.2565 12.2881 12.2881 k = 0.3387 0.3387-0.0000 ( 4419 PWs) bands (ev): -3.9713 -3.9713 -3.4994 -3.4994 0.7013 0.7013 3.2333 3.2333 3.9304 3.9304 4.1249 4.1249 4.5907 4.5907 5.0069 5.0069 6.2359 6.2359 6.3308 6.3308 6.5760 6.5760 7.0705 7.0705 7.8964 7.8964 8.0437 8.0437 11.6237 11.6237 11.8575 11.8575 12.2018 12.2018 12.3003 12.3003 k = 0.3306 0.3306-0.0000 ( 4423 PWs) bands (ev): -4.0076 -4.0076 -3.4945 -3.4945 0.5963 0.5963 3.2859 3.2859 3.9684 3.9684 4.1617 4.1617 4.6261 4.6261 4.9536 4.9536 6.2536 6.2536 6.3388 6.3388 6.6145 6.6145 7.2490 7.2490 7.9245 7.9245 8.0668 8.0668 11.5418 11.5418 11.8071 11.8071 12.1443 12.1443 12.3263 12.3263 k = 0.3226 0.3226-0.0000 ( 4417 PWs) bands (ev): -4.0451 -4.0451 -3.4901 -3.4901 0.4935 0.4935 3.3408 3.3408 4.0097 4.0097 4.2004 4.2004 4.6615 4.6615 4.9039 4.9039 6.2710 6.2710 6.3417 6.3417 6.6535 6.6535 7.4294 7.4294 7.9557 7.9557 8.0911 8.0911 11.4589 11.4589 11.7582 11.7582 12.0843 12.0843 12.3651 12.3651 k = 0.3145 0.3145-0.0000 ( 4421 PWs) bands (ev): -4.0835 -4.0835 -3.4862 -3.4862 0.3930 0.3930 3.3981 3.3981 4.0542 4.0542 4.2408 4.2408 4.6934 4.6934 4.8618 4.8618 6.2862 6.2862 6.3421 6.3421 6.6925 6.6925 7.6109 7.6109 7.9899 7.9899 8.1167 8.1167 11.3751 11.3751 11.7112 11.7112 12.0217 12.0217 12.4156 12.4156 k = 0.3065 0.3065-0.0000 ( 4423 PWs) bands (ev): -4.1229 -4.1229 -3.4829 -3.4829 0.2948 0.2948 3.4577 3.4577 4.1016 4.1016 4.2829 4.2829 4.7106 4.7106 4.8389 4.8389 6.2944 6.2944 6.3457 6.3457 6.7314 6.7314 7.7929 7.7929 8.0270 8.0270 8.1434 8.1434 11.2901 11.2901 11.6664 11.6664 11.9564 11.9564 12.4758 12.4758 k = 0.2984 0.2984-0.0000 ( 4415 PWs) bands (ev): -4.1630 -4.1630 -3.4802 -3.4802 0.1990 0.1990 3.5197 3.5197 4.1515 4.1515 4.3267 4.3267 4.6984 4.6984 4.8506 4.8506 6.2909 6.2909 6.3581 6.3581 6.7698 6.7698 7.9745 7.9745 8.0673 8.0673 8.1713 8.1713 11.2039 11.2039 11.6244 11.6244 11.8881 11.8881 12.5379 12.5379 k = 0.2903 0.2903-0.0000 ( 4407 PWs) bands (ev): -4.2038 -4.2038 -3.4783 -3.4783 0.1056 0.1056 3.5840 3.5840 4.2033 4.2033 4.3719 4.3719 4.6674 4.6674 4.8868 4.8868 6.2788 6.2788 6.3771 6.3771 6.8074 6.8074 8.1071 8.1071 8.1573 8.1573 8.2018 8.2018 11.1163 11.1163 11.5855 11.5855 11.8168 11.8168 12.5375 12.5376 k = 0.2823 0.2823-0.0000 ( 4413 PWs) bands (ev): -4.2451 -4.2451 -3.4771 -3.4771 0.0146 0.0146 3.6505 3.6505 4.2565 4.2565 4.4179 4.4179 4.6325 4.6325 4.9335 4.9335 6.2624 6.2624 6.3994 6.3994 6.8438 6.8438 8.1534 8.1534 8.2280 8.2280 8.3404 8.3404 11.0274 11.0274 11.5500 11.5500 11.7423 11.7423 12.4910 12.4910 k = 0.2742 0.2742-0.0000 ( 4419 PWs) bands (ev): -4.2869 -4.2869 -3.4768 -3.4768 -0.0739 -0.0739 3.7192 3.7192 4.3102 4.3102 4.4627 4.4627 4.6013 4.6013 4.9856 4.9856 6.2442 6.2442 6.4238 6.4238 6.8787 6.8787 8.2010 8.2010 8.2590 8.2590 8.5192 8.5192 10.9370 10.9370 11.5183 11.5183 11.6648 11.6648 12.4389 12.4389 k = 0.2661 0.2661-0.0000 ( 4411 PWs) bands (ev): -4.3290 -4.3290 -3.4772 -3.4772 -0.1599 -0.1599 3.7901 3.7901 4.3634 4.3634 4.4977 4.4977 4.5845 4.5845 5.0415 5.0415 6.2260 6.2260 6.4497 6.4497 6.9118 6.9118 8.2505 8.2505 8.2904 8.2904 8.6961 8.6961 10.8450 10.8450 11.4902 11.4902 11.5849 11.5849 12.3839 12.3839 k = 0.2581 0.2581-0.0000 ( 4409 PWs) bands (ev): -4.3713 -4.3713 -3.4785 -3.4785 -0.2433 -0.2433 3.8632 3.8632 4.4135 4.4135 4.5031 4.5031 4.6042 4.6042 5.1007 5.1007 6.2095 6.2095 6.4768 6.4768 6.9427 6.9427 8.3009 8.3009 8.3235 8.3235 8.8699 8.8699 10.7514 10.7514 11.4621 11.4621 11.5070 11.5070 12.3266 12.3266 k = 0.2500 0.2500-0.0000 ( 4413 PWs) bands (ev): -4.4136 -4.4136 -3.4807 -3.4807 -0.3243 -0.3243 3.9383 3.9383 4.4479 4.4479 4.5017 4.5017 4.6497 4.6497 5.1629 5.1629 6.1960 6.1960 6.5053 6.5053 6.9710 6.9710 8.3456 8.3456 8.3645 8.3645 9.0396 9.0396 10.6561 10.6561 11.4030 11.4030 11.4633 11.4633 12.2676 12.2676 k = 0.2419 0.2419-0.0000 ( 4413 PWs) bands (ev): -4.4559 -4.4559 -3.4837 -3.4837 -0.4026 -0.4026 4.0155 4.0155 4.4439 4.4439 4.5333 4.5333 4.7028 4.7028 5.2278 5.2278 6.1874 6.1874 6.5350 6.5350 6.9966 6.9966 8.3802 8.3802 8.4172 8.4172 9.2040 9.2040 10.5591 10.5591 11.3181 11.3181 11.4498 11.4498 12.2072 12.2072 k = 0.2339 0.2339-0.0000 ( 4409 PWs) bands (ev): -4.4981 -4.4981 -3.4876 -3.4876 -0.4784 -0.4784 4.0946 4.0946 4.4276 4.4276 4.5754 4.5754 4.7589 4.7589 5.2955 5.2955 6.1852 6.1852 6.5659 6.5659 7.0191 7.0191 8.4121 8.4121 8.4738 8.4738 9.3618 9.3618 10.4604 10.4604 11.2292 11.2292 11.4460 11.4460 12.1458 12.1458 k = 0.2258 0.2258-0.0000 ( 4411 PWs) bands (ev): -4.5400 -4.5400 -3.4923 -3.4923 -0.5516 -0.5516 4.1757 4.1757 4.4118 4.4118 4.6151 4.6151 4.8167 4.8167 5.3658 5.3658 6.1910 6.1910 6.5981 6.5981 7.0381 7.0381 8.4430 8.4430 8.5319 8.5319 9.5116 9.5116 10.3599 10.3599 11.1392 11.1392 11.4505 11.4505 12.0839 12.0839 k = 0.2177 0.2177-0.0000 ( 4411 PWs) bands (ev): -4.5814 -4.5814 -3.4979 -3.4979 -0.6223 -0.6223 4.2587 4.2587 4.3988 4.3988 4.6494 4.6494 4.8760 4.8760 5.4386 5.4386 6.2063 6.2063 6.6316 6.6316 7.0535 7.0535 8.4729 8.4729 8.5907 8.5907 9.6516 9.6516 10.2578 10.2578 11.0493 11.0493 11.4636 11.4636 12.0220 12.0220 k = 0.2097 0.2097-0.0000 ( 4407 PWs) bands (ev): -4.6224 -4.6224 -3.5042 -3.5042 -0.6903 -0.6903 4.3434 4.3434 4.3892 4.3892 4.6768 4.6768 4.9365 4.9365 5.5139 5.5139 6.2320 6.2320 6.6664 6.6664 7.0651 7.0651 8.5016 8.5016 8.6497 8.6497 9.7804 9.7804 10.1543 10.1543 10.9607 10.9607 11.4854 11.4854 11.9604 11.9604 k = 0.2016 0.2016-0.0000 ( 4411 PWs) bands (ev): -4.6628 -4.6628 -3.5112 -3.5112 -0.7558 -0.7558 4.3833 4.3833 4.4298 4.4298 4.6966 4.6966 4.9984 4.9984 5.5916 5.5916 6.2689 6.2689 6.7027 6.7027 7.0726 7.0726 8.5289 8.5289 8.7082 8.7082 9.8955 9.8955 10.0506 10.0506 10.8743 10.8743 11.5161 11.5161 11.8997 11.8997 k = 0.1935 0.1935-0.0000 ( 4415 PWs) bands (ev): -4.7025 -4.7025 -3.5189 -3.5189 -0.8186 -0.8186 4.3811 4.3811 4.5179 4.5179 4.7084 4.7084 5.0617 5.0617 5.6716 5.6716 6.3169 6.3169 6.7404 6.7404 7.0758 7.0758 8.5542 8.5542 8.7655 8.7655 9.9326 9.9326 10.0103 10.0103 10.7910 10.7910 11.5549 11.5549 11.8403 11.8403 k = 0.1855 0.1855-0.0000 ( 4415 PWs) bands (ev): -4.7413 -4.7413 -3.5271 -3.5271 -0.8789 -0.8789 4.3827 4.3827 4.6072 4.6072 4.7128 4.7128 5.1264 5.1264 5.7539 5.7539 6.3756 6.3756 6.7796 6.7796 7.0747 7.0747 8.5774 8.5774 8.8209 8.8209 9.8291 9.8291 10.0958 10.0958 10.7119 10.7119 11.6003 11.6003 11.7828 11.7828 k = 0.1774 0.1774-0.0000 ( 4419 PWs) bands (ev): -4.7792 -4.7792 -3.5359 -3.5359 -0.9365 -0.9365 4.3880 4.3880 4.6925 4.6925 4.7156 4.7156 5.1924 5.1924 5.8382 5.8382 6.4441 6.4441 6.8205 6.8205 7.0692 7.0692 8.5980 8.5980 8.8734 8.8734 9.7198 9.7198 10.1731 10.1731 10.6378 10.6378 11.6500 11.6500 11.7279 11.7279 k = 0.1694 0.1694-0.0000 ( 4419 PWs) bands (ev): -4.8162 -4.8162 -3.5452 -3.5452 -0.9916 -0.9916 4.3968 4.3968 4.6980 4.6980 4.7934 4.7934 5.2598 5.2598 5.9245 5.9245 6.5210 6.5210 6.8633 6.8633 7.0592 7.0592 8.6156 8.6156 8.9221 8.9221 9.6086 9.6086 10.2391 10.2391 10.5699 10.5699 11.6732 11.6732 11.7038 11.7038 k = 0.1613 0.1613-0.0000 ( 4425 PWs) bands (ev): -4.8520 -4.8520 -3.5548 -3.5548 -1.0441 -1.0441 4.4092 4.4092 4.6844 4.6844 4.8868 4.8868 5.3282 5.3282 6.0127 6.0127 6.6048 6.6048 6.9083 6.9083 7.0447 7.0447 8.6299 8.6299 8.9662 8.9662 9.4963 9.4963 10.2945 10.2945 10.5093 10.5093 11.6250 11.6250 11.7530 11.7530 k = 0.1532 0.1532-0.0000 ( 4425 PWs) bands (ev): -4.8866 -4.8866 -3.5648 -3.5648 -1.0939 -1.0939 4.4247 4.4247 4.6666 4.6666 4.9818 4.9818 5.3977 5.3977 6.1025 6.1025 6.6936 6.6936 6.9556 6.9556 7.0264 7.0264 8.6405 8.6405 9.0047 9.0047 9.3829 9.3829 10.3388 10.3388 10.4589 10.4589 11.5793 11.5793 11.7990 11.7990 k = 0.1452 0.1452-0.0000 ( 4429 PWs) bands (ev): -4.9200 -4.9200 -3.5749 -3.5749 -1.1412 -1.1412 4.4432 4.4432 4.6461 4.6461 5.0780 5.0780 5.4680 5.4680 6.1938 6.1938 6.7849 6.7849 6.9943 6.9943 7.0161 7.0161 8.6471 8.6471 9.0368 9.0368 9.2690 9.2690 10.3616 10.3616 10.4311 10.4311 11.5374 11.5374 11.8381 11.8382 k = 0.1371 0.1371-0.0000 ( 4425 PWs) bands (ev): -4.9520 -4.9520 -3.5851 -3.5851 -1.1859 -1.1859 4.4638 4.4638 4.6243 4.6243 5.1753 5.1753 5.5388 5.5388 6.2862 6.2862 6.8756 6.8756 6.9726 6.9726 7.0678 7.0678 8.6494 8.6494 9.0607 9.0607 9.1557 9.1557 10.3445 10.3445 10.4459 10.4459 11.4997 11.4997 11.8334 11.8334 k = 0.1290 0.1290-0.0000 ( 4441 PWs) bands (ev): -4.9826 -4.9826 -3.5954 -3.5954 -1.2280 -1.2280 4.4852 4.4852 4.6033 4.6033 5.2733 5.2733 5.6100 5.6100 6.3796 6.3796 6.9416 6.9416 6.9617 6.9617 7.1336 7.1336 8.6473 8.6473 9.0314 9.0314 9.0881 9.0881 10.3157 10.3157 10.4762 10.4762 11.4663 11.4663 11.7931 11.7931 k = 0.1210 0.1210-0.0000 ( 4441 PWs) bands (ev): -5.0117 -5.0117 -3.6056 -3.6056 -1.2676 -1.2676 4.5032 4.5032 4.5877 4.5877 5.3720 5.3720 5.6813 5.6813 6.4736 6.4736 6.9067 6.9067 7.0392 7.0392 7.2108 7.2108 8.6406 8.6406 8.9193 8.9193 9.0962 9.0962 10.2891 10.2891 10.5085 10.5085 11.4373 11.4373 11.7521 11.7521 k = 0.1129 0.1129-0.0000 ( 4437 PWs) bands (ev): -5.0392 -5.0392 -3.6156 -3.6156 -1.3045 -1.3045 4.5076 4.5076 4.5880 4.5880 5.4712 5.4712 5.7523 5.7523 6.5678 6.5678 6.8685 6.8685 7.1077 7.1077 7.2986 7.2986 8.6294 8.6294 8.8039 8.8039 9.1012 9.1012 10.2659 10.2659 10.5415 10.5415 11.4127 11.4127 11.7112 11.7112 k = 0.1048 0.1048-0.0000 ( 4429 PWs) bands (ev): -5.0651 -5.0651 -3.6253 -3.6253 -1.3389 -1.3389 4.4950 4.4950 4.6076 4.6076 5.5704 5.5704 5.8229 5.8229 6.6617 6.6617 6.8276 6.8276 7.1696 7.1696 7.3931 7.3931 8.6133 8.6133 8.6886 8.6886 9.1010 9.1010 10.2452 10.2452 10.5756 10.5756 11.3924 11.3924 11.6685 11.6685 k = 0.0968 0.0968-0.0000 ( 4425 PWs) bands (ev): -5.0893 -5.0893 -3.6348 -3.6348 -1.3707 -1.3707 4.4753 4.4753 4.6370 4.6370 5.6693 5.6693 5.8928 5.8928 6.7536 6.7536 6.7860 6.7860 7.2277 7.2277 7.4902 7.4902 8.5694 8.5694 8.5972 8.5972 9.0962 9.0962 10.2255 10.2255 10.6114 10.6114 11.3761 11.3761 11.5873 11.5873 k = 0.0887 0.0887-0.0000 ( 4425 PWs) bands (ev): -5.1118 -5.1118 -3.6438 -3.6438 -1.4000 -1.4000 4.4537 4.4537 4.6706 4.6706 5.7672 5.7672 5.9618 5.9618 6.7392 6.7392 6.8480 6.8480 7.2838 7.2838 7.5866 7.5866 8.4563 8.4563 8.5718 8.5718 9.0878 9.0878 10.2055 10.2055 10.6497 10.6497 11.3633 11.3633 11.4710 11.4710 k = 0.0806 0.0806-0.0000 ( 4421 PWs) bands (ev): -5.1325 -5.1325 -3.6523 -3.6523 -1.4267 -1.4267 4.4324 4.4324 4.7062 4.7062 5.8629 5.8629 6.0303 6.0303 6.6944 6.6944 6.9379 6.9379 7.3388 7.3388 7.6799 7.6799 8.3422 8.3422 8.5450 8.5450 9.0767 9.0767 10.1841 10.1841 10.6910 10.6910 11.3468 11.3468 11.3651 11.3651 k = 0.0726 0.0726-0.0000 ( 4425 PWs) bands (ev): -5.1514 -5.1514 -3.6602 -3.6602 -1.4508 -1.4508 4.4121 4.4121 4.7426 4.7426 5.9544 5.9544 6.0990 6.0990 6.6499 6.6499 7.0251 7.0251 7.3932 7.3932 7.7680 7.7680 8.2292 8.2292 8.5159 8.5159 9.0637 9.0637 10.1605 10.1605 10.7358 10.7358 11.2493 11.2493 11.3496 11.3496 k = 0.0645 0.0645-0.0000 ( 4427 PWs) bands (ev): -5.1683 -5.1683 -3.6675 -3.6675 -1.4724 -1.4724 4.3933 4.3933 4.7791 4.7791 6.0381 6.0381 6.1703 6.1703 6.6068 6.6068 7.1086 7.1086 7.4468 7.4468 7.8489 7.8489 8.1180 8.1180 8.4855 8.4855 9.0497 9.0497 10.1348 10.1348 10.7847 10.7847 11.1509 11.1509 11.3454 11.3454 k = 0.0565 0.0565-0.0000 ( 4431 PWs) bands (ev): -5.1834 -5.1834 -3.6741 -3.6741 -1.4915 -1.4915 4.3762 4.3762 4.8146 4.8146 6.1096 6.1096 6.2468 6.2468 6.5668 6.5668 7.1873 7.1873 7.4997 7.4997 7.9206 7.9206 8.0091 8.0091 8.4551 8.4551 9.0353 9.0353 10.1075 10.1075 10.8377 10.8377 11.0611 11.0611 11.3433 11.3433 k = 0.0484 0.0484-0.0000 ( 4435 PWs) bands (ev): -5.1965 -5.1965 -3.6799 -3.6799 -1.5080 -1.5080 4.3611 4.3611 4.8485 4.8485 6.1661 6.1661 6.3288 6.3288 6.5315 6.5315 7.2599 7.2599 7.5513 7.5513 7.9035 7.9035 7.9808 7.9808 8.4267 8.4267 9.0210 9.0210 10.0793 10.0793 10.8943 10.8943 10.9817 10.9817 11.3426 11.3426 k = 0.0403 0.0403-0.0000 ( 4435 PWs) bands (ev): -5.2077 -5.2077 -3.6849 -3.6849 -1.5219 -1.5219 4.3481 4.3481 4.8796 4.8796 6.2079 6.2079 6.4132 6.4132 6.5030 6.5030 7.3249 7.3249 7.6010 7.6010 7.8027 7.8027 8.0268 8.0268 8.4028 8.4028 9.0076 9.0076 10.0518 10.0518 10.9075 10.9075 10.9604 10.9604 11.3429 11.3429 k = 0.0323 0.0323-0.0000 ( 4431 PWs) bands (ev): -5.2169 -5.2169 -3.6891 -3.6891 -1.5333 -1.5333 4.3374 4.3374 4.9070 4.9070 6.2359 6.2359 6.4800 6.4800 6.4987 6.4987 7.3808 7.3808 7.6477 7.6477 7.7089 7.7089 8.0565 8.0565 8.3858 8.3858 8.9955 8.9955 10.0265 10.0265 10.8510 10.8510 11.0241 11.0241 11.3434 11.3434 k = 0.0242 0.0242-0.0000 ( 4431 PWs) bands (ev): -5.2240 -5.2240 -3.6923 -3.6923 -1.5422 -1.5422 4.3289 4.3289 4.9297 4.9297 6.2515 6.2515 6.4707 6.4707 6.5729 6.5729 7.4257 7.4257 7.6258 7.6258 7.6896 7.6896 8.0700 8.0700 8.3771 8.3771 8.9852 8.9852 10.0047 10.0047 10.8050 10.8050 11.0925 11.0925 11.3435 11.3435 k = 0.0161 0.0161-0.0000 ( 4429 PWs) bands (ev): -5.2291 -5.2291 -3.6947 -3.6947 -1.5486 -1.5486 4.3228 4.3228 4.9467 4.9467 6.2580 6.2580 6.4666 6.4666 6.6364 6.6364 7.4569 7.4569 7.5597 7.5597 7.7242 7.7242 8.0712 8.0712 8.3750 8.3750 8.9774 8.9774 9.9881 9.9881 10.7716 10.7716 11.1628 11.1628 11.3418 11.3418 k = 0.0081 0.0081-0.0000 ( 4443 PWs) bands (ev): -5.2322 -5.2322 -3.6961 -3.6961 -1.5524 -1.5524 4.3192 4.3192 4.9573 4.9573 6.2596 6.2596 6.4661 6.4661 6.6799 6.6799 7.4690 7.4690 7.5219 7.5219 7.7477 7.7477 8.0671 8.0671 8.3759 8.3759 8.9725 8.9725 9.9776 9.9776 10.7513 10.7513 11.2326 11.2326 11.3321 11.3321 k = 0.0000 0.0000 0.0000 ( 4443 PWs) bands (ev): -5.2332 -5.2332 -3.6966 -3.6966 -1.5536 -1.5536 4.3179 4.3179 4.9609 4.9609 6.2597 6.2597 6.4663 6.4663 6.6956 6.6956 7.4669 7.4669 7.5144 7.5144 7.7562 7.7562 8.0648 8.0648 8.3766 8.3766 8.9708 8.9708 9.9740 9.9740 10.7445 10.7445 11.2931 11.2931 11.2973 11.2973 k = 0.0000 0.0000 0.0000 ( 4443 PWs) bands (ev): -5.2332 -5.2332 -3.6966 -3.6966 -1.5536 -1.5536 4.3179 4.3179 4.9609 4.9609 6.2597 6.2597 6.4663 6.4663 6.6956 6.6956 7.4669 7.4669 7.5144 7.5144 7.7562 7.7562 8.0648 8.0648 8.3766 8.3766 8.9708 8.9708 9.9740 9.9740 10.7445 10.7445 11.2931 11.2931 11.2973 11.2973 k = 0.0000 0.0000 0.0114 ( 4427 PWs) bands (ev): -5.2330 -5.2330 -3.6973 -3.6973 -1.5530 -1.5530 4.3059 4.3059 4.9767 4.9767 6.2600 6.2600 6.4668 6.4668 6.6961 6.6961 7.4653 7.4653 7.5126 7.5126 7.7550 7.7550 8.0658 8.0658 8.3779 8.3779 8.9636 8.9636 9.9758 9.9758 10.7467 10.7467 11.2934 11.2934 11.2983 11.2983 k = 0.0000 0.0000 0.0228 ( 4427 PWs) bands (ev): -5.2322 -5.2322 -3.6992 -3.6992 -1.5511 -1.5511 4.2728 4.2728 5.0210 5.0210 6.2611 6.2611 6.4684 6.4684 6.6975 6.6975 7.4607 7.4607 7.5074 7.5074 7.7515 7.7515 8.0687 8.0687 8.3816 8.3816 8.9421 8.9421 9.9812 9.9812 10.7531 10.7531 11.2942 11.2942 11.3013 11.3013 k = 0.0000 0.0000 0.0342 ( 4411 PWs) bands (ev): -5.2311 -5.2311 -3.7025 -3.7025 -1.5479 -1.5479 4.2255 4.2255 5.0871 5.0871 6.2629 6.2629 6.4710 6.4710 6.6999 6.6999 7.4532 7.4532 7.4989 7.4989 7.7457 7.7457 8.0734 8.0734 8.3877 8.3877 8.9063 8.9063 9.9910 9.9910 10.7636 10.7636 11.2956 11.2956 11.3063 11.3063 k = 0.0000 0.0000 0.0456 ( 4427 PWs) bands (ev): -5.2294 -5.2294 -3.7068 -3.7068 -1.5436 -1.5436 4.1703 4.1703 5.1684 5.1684 6.2654 6.2654 6.4745 6.4745 6.7032 6.7032 7.4432 7.4432 7.4875 7.4875 7.7378 7.7378 8.0792 8.0792 8.3957 8.3957 8.8568 8.8568 10.0057 10.0057 10.7779 10.7779 11.2976 11.2976 11.3131 11.3131 k = 0.0000 0.0000 0.0570 ( 4427 PWs) bands (ev): -5.2274 -5.2274 -3.7123 -3.7123 -1.5384 -1.5384 4.1117 4.1117 5.2607 5.2607 6.2685 6.2685 6.4790 6.4790 6.7074 6.7074 7.4310 7.4310 7.4735 7.4735 7.7280 7.7280 8.0858 8.0858 8.4055 8.4055 8.7943 8.7943 10.0259 10.0259 10.7957 10.7957 11.3001 11.3001 11.3217 11.3217 k = 0.0000 0.0000 0.0684 ( 4431 PWs) bands (ev): -5.2251 -5.2251 -3.7186 -3.7186 -1.5322 -1.5322 4.0526 4.0526 5.3610 5.3610 6.2722 6.2722 6.4844 6.4844 6.7123 6.7123 7.4172 7.4172 7.4575 7.4575 7.7165 7.7165 8.0923 8.0923 8.4165 8.4165 8.7201 8.7201 10.0522 10.0522 10.8167 10.8167 11.3032 11.3032 11.3319 11.3319 k = 0.0000 0.0000 0.0799 ( 4423 PWs) bands (ev): -5.2224 -5.2224 -3.7256 -3.7256 -1.5254 -1.5254 3.9946 3.9946 5.4675 5.4675 6.2765 6.2765 6.4904 6.4904 6.7179 6.7179 7.4022 7.4022 7.4398 7.4398 7.7037 7.7037 8.0976 8.0976 8.4284 8.4284 8.6362 8.6362 10.0847 10.0847 10.8402 10.8402 11.3067 11.3067 11.3435 11.3435 k = 0.0000 0.0000 0.0913 ( 4419 PWs) bands (ev): -5.2195 -5.2195 -3.7332 -3.7332 -1.5181 -1.5181 3.9391 3.9391 5.5790 5.5790 6.2813 6.2813 6.4971 6.4971 6.7240 6.7240 7.3864 7.3864 7.4210 7.4210 7.6900 7.6900 8.0999 8.0999 8.4408 8.4408 8.5453 8.5453 10.1234 10.1234 10.8657 10.8657 11.3108 11.3108 11.3561 11.3561 k = 0.0000 0.0000 0.1027 ( 4412 PWs) bands (ev): -5.2165 -5.2165 -3.7410 -3.7410 -1.5105 -1.5105 3.8868 3.8868 5.6945 5.6945 6.2866 6.2866 6.5043 6.5043 6.7305 6.7305 7.3704 7.3704 7.4017 7.4017 7.6755 7.6755 8.0956 8.0956 8.4521 8.4521 8.4534 8.4534 10.1681 10.1681 10.8926 10.8926 11.3154 11.3154 11.3696 11.3696 k = 0.0000 0.0000 0.1141 ( 4420 PWs) bands (ev): -5.2135 -5.2135 -3.7490 -3.7490 -1.5028 -1.5028 3.8382 3.8382 5.8133 5.8133 6.2927 6.2927 6.5118 6.5118 6.7373 6.7373 7.3544 7.3544 7.3822 7.3822 7.6608 7.6608 8.0769 8.0769 8.3654 8.3654 8.4657 8.4657 10.2182 10.2182 10.9202 10.9202 11.3204 11.3204 11.3836 11.3836 k = 0.0000 0.0000 0.1255 ( 4436 PWs) bands (ev): -5.2104 -5.2104 -3.7568 -3.7568 -1.4953 -1.4953 3.7939 3.7939 5.9342 5.9342 6.2998 6.2998 6.5195 6.5195 6.7442 6.7442 7.3390 7.3390 7.3630 7.3630 7.6463 7.6463 8.0307 8.0307 8.2995 8.2995 8.4775 8.4775 10.2730 10.2730 10.9477 10.9477 11.3258 11.3258 11.3976 11.3976 k = 0.0000 0.0000 0.1369 ( 4436 PWs) bands (ev): -5.2075 -5.2075 -3.7643 -3.7643 -1.4880 -1.4880 3.7541 3.7541 6.0552 6.0552 6.3095 6.3095 6.5270 6.5270 6.7509 6.7509 7.3244 7.3244 7.3448 7.3448 7.6322 7.6322 7.9495 7.9495 8.2631 8.2631 8.4884 8.4884 10.3316 10.3316 10.9744 10.9744 11.3317 11.3317 11.4114 11.4229 k = 0.0000 0.0000 0.1483 ( 4428 PWs) bands (ev): -5.2047 -5.2047 -3.7713 -3.7713 -1.4814 -1.4814 3.7192 3.7192 6.1698 6.1698 6.3278 6.3278 6.5343 6.5343 6.7574 6.7574 7.3110 7.3110 7.3278 7.3278 7.6190 7.6190 7.8425 7.8425 8.2477 8.2477 8.4984 8.4984 10.3927 10.3927 10.9995 10.9995 11.3378 11.3378 11.4182 11.4182 k = 0.0000 0.0000 0.1597 ( 4428 PWs) bands (ev): -5.2022 -5.2022 -3.7776 -3.7776 -1.4754 -1.4754 3.6892 3.6892 6.2517 6.2517 6.3803 6.3803 6.5410 6.5410 6.7633 6.7633 7.2989 7.2989 7.3126 7.3126 7.6071 7.6071 7.7218 7.7218 8.2424 8.2424 8.5072 8.5072 10.4547 10.4547 11.0223 11.0223 11.3443 11.3443 11.4127 11.4127 k = 0.0000 0.0000 0.1711 ( 4436 PWs) bands (ev): -5.2000 -5.2000 -3.7829 -3.7829 -1.4702 -1.4702 3.6645 3.6645 6.2822 6.2822 6.4849 6.4849 6.5469 6.5469 6.7685 6.7685 7.2885 7.2885 7.2994 7.2994 7.5944 7.5944 7.5968 7.5968 8.2414 8.2414 8.5145 8.5145 10.5151 10.5151 11.0421 11.0421 11.3510 11.3510 11.4068 11.4068 k = 0.0000 0.0000 0.1825 ( 4436 PWs) bands (ev): -5.1983 -5.1983 -3.7873 -3.7873 -1.4661 -1.4661 3.6452 3.6452 6.2932 6.2932 6.5518 6.5518 6.6087 6.6087 6.7728 6.7728 7.2794 7.2794 7.2888 7.2888 7.4648 7.4648 7.5884 7.5884 8.2420 8.2420 8.5204 8.5204 10.5705 10.5705 11.0582 11.0582 11.3578 11.3578 11.4005 11.4005 k = 0.0000 0.0000 0.1939 ( 4432 PWs) bands (ev): -5.1970 -5.1970 -3.7904 -3.7904 -1.4631 -1.4631 3.6313 3.6313 6.2986 6.2986 6.5555 6.5555 6.7352 6.7352 6.7760 6.7760 7.2682 7.2682 7.2810 7.2810 7.3405 7.3405 7.5823 7.5823 8.2431 8.2431 8.5247 8.5247 10.6163 10.6163 11.0701 11.0701 11.3646 11.3646 11.3941 11.3941 k = 0.0000 0.0000 0.2053 ( 4448 PWs) bands (ev): -5.1962 -5.1962 -3.7924 -3.7924 -1.4612 -1.4612 3.6229 3.6229 6.3013 6.3013 6.5577 6.5577 6.7780 6.7780 6.8533 6.8533 7.2041 7.2041 7.2762 7.2762 7.2813 7.2813 7.5785 7.5785 8.2439 8.2439 8.5272 8.5272 10.6472 10.6472 11.0774 11.0774 11.3712 11.3712 11.3877 11.3877 k = 0.0000 0.0000 0.2167 ( 4436 PWs) bands (ev): -5.1959 -5.1959 -3.7930 -3.7930 -1.4606 -1.4606 3.6201 3.6201 6.3021 6.3021 6.5585 6.5585 6.7786 6.7786 6.9182 6.9182 7.1422 7.1422 7.2746 7.2746 7.2766 7.2766 7.5772 7.5772 8.2442 8.2442 8.5281 8.5281 10.6582 10.6582 11.0798 11.0799 11.3752 11.3752 11.3838 11.3838 k = 0.0000 0.0000 0.2167 ( 4436 PWs) bands (ev): -5.1959 -5.1959 -3.7930 -3.7930 -1.4606 -1.4606 3.6201 3.6201 6.3021 6.3021 6.5585 6.5585 6.7786 6.7786 6.9182 6.9182 7.1422 7.1422 7.2746 7.2746 7.2766 7.2766 7.5772 7.5772 8.2442 8.2442 8.5281 8.5281 10.6582 10.6582 11.0799 11.0799 11.3752 11.3752 11.3838 11.3838 k = 0.0000 0.0114 0.2167 ( 4436 PWs) bands (ev): -5.1949 -5.1949 -3.7924 -3.7924 -1.4596 -1.4596 3.6214 3.6214 6.2949 6.2949 6.5490 6.5490 6.7588 6.7588 6.9155 6.9155 7.1536 7.1536 7.2769 7.2769 7.2858 7.2858 7.5825 7.5825 8.2442 8.2442 8.5270 8.5270 10.6545 10.6545 11.0859 11.0859 11.3461 11.3461 11.3889 11.3889 k = 0.0000 0.0227 0.2167 ( 4432 PWs) bands (ev): -5.1920 -5.1920 -3.7906 -3.7906 -1.4565 -1.4565 3.6251 3.6251 6.2716 6.2716 6.5253 6.5253 6.7035 6.7035 6.9090 6.9090 7.1833 7.1833 7.2813 7.2813 7.3107 7.3107 7.5988 7.5988 8.2440 8.2440 8.5240 8.5240 10.6435 10.6435 11.1037 11.1037 11.2930 11.2930 11.3999 11.3999 k = 0.0000 0.0341 0.2167 ( 4432 PWs) bands (ev): -5.1871 -5.1871 -3.7875 -3.7875 -1.4514 -1.4514 3.6314 3.6314 6.2292 6.2292 6.4982 6.4982 6.6221 6.6221 6.9000 6.9000 7.2213 7.2213 7.2889 7.2889 7.3412 7.3412 7.6269 7.6269 8.2428 8.2428 8.5208 8.5208 10.6255 10.6255 11.1317 11.1317 11.2346 11.2346 11.4174 11.4174 k = 0.0000 0.0455 0.2167 ( 4432 PWs) bands (ev): -5.1802 -5.1802 -3.7833 -3.7833 -1.4442 -1.4442 3.6401 3.6401 6.1672 6.1672 6.4746 6.4746 6.5236 6.5236 6.8881 6.8881 7.2581 7.2581 7.3010 7.3010 7.3701 7.3701 7.6676 7.6676 8.2392 8.2392 8.5200 8.5200 10.6007 10.6007 11.1611 11.1611 11.1825 11.1825 11.4397 11.4397 k = 0.0000 0.0568 0.2167 ( 4424 PWs) bands (ev): -5.1713 -5.1713 -3.7779 -3.7779 -1.4350 -1.4350 3.6512 3.6512 6.0888 6.0888 6.4072 6.4072 6.4624 6.4624 6.8726 6.8726 7.2864 7.2864 7.3194 7.3194 7.3942 7.3942 7.7205 7.7205 8.2310 8.2310 8.5248 8.5248 10.5697 10.5697 11.1126 11.1126 11.2149 11.2149 11.4612 11.4612 k = 0.0000 0.0682 0.2167 ( 4424 PWs) bands (ev): -5.1606 -5.1606 -3.7713 -3.7713 -1.4237 -1.4237 3.6647 3.6647 5.9991 5.9991 6.2866 6.2866 6.4498 6.4498 6.8522 6.8522 7.3068 7.3068 7.3415 7.3415 7.4129 7.4129 7.7838 7.7838 8.2160 8.2160 8.5380 8.5380 10.5331 10.5331 11.0545 11.0545 11.2614 11.2614 11.4684 11.4684 k = 0.0000 0.0795 0.2167 ( 4424 PWs) bands (ev): -5.1479 -5.1479 -3.7638 -3.7638 -1.4103 -1.4103 3.6805 3.6805 5.9021 5.9021 6.1578 6.1578 6.4410 6.4410 6.8258 6.8258 7.3249 7.3249 7.3612 7.3612 7.4282 7.4282 7.8544 7.8544 8.1934 8.1934 8.5612 8.5612 10.4914 10.4914 10.9975 10.9975 11.3089 11.3089 11.4622 11.4622 k = 0.0000 0.0909 0.2167 ( 4428 PWs) bands (ev): -5.1333 -5.1333 -3.7552 -3.7552 -1.3949 -1.3949 3.6984 3.6984 5.8005 5.8005 6.0235 6.0235 6.4341 6.4341 6.7924 6.7924 7.3434 7.3434 7.3761 7.3761 7.4423 7.4423 7.9284 7.9284 8.1648 8.1648 8.5939 8.5939 10.4454 10.4454 10.9424 10.9424 11.3544 11.3544 11.4508 11.4509 k = 0.0000 0.1023 0.2167 ( 4424 PWs) bands (ev): -5.1168 -5.1168 -3.7457 -3.7457 -1.3773 -1.3773 3.7183 3.7183 5.6962 5.6962 5.8850 5.8850 6.4280 6.4280 6.7514 6.7514 7.3622 7.3622 7.3877 7.3877 7.4571 7.4571 7.9981 7.9981 8.1367 8.1367 8.6348 8.6348 10.3959 10.3959 10.8894 10.8894 11.3956 11.3956 11.4379 11.4379 k = 0.0000 0.1136 0.2167 ( 4424 PWs) bands (ev): -5.0985 -5.0985 -3.7354 -3.7354 -1.3577 -1.3577 3.7401 3.7401 5.5903 5.5903 5.7434 5.7434 6.4221 6.4221 6.7026 6.7026 7.3782 7.3782 7.4013 7.4013 7.4726 7.4726 8.0317 8.0317 8.1407 8.1407 8.6822 8.6822 10.3437 10.3437 10.8387 10.8387 11.4138 11.4138 11.4421 11.4421 k = 0.0000 0.1250 0.2167 ( 4430 PWs) bands (ev): -5.0784 -5.0784 -3.7244 -3.7244 -1.3359 -1.3359 3.7633 3.7633 5.4837 5.4837 5.6001 5.6001 6.4157 6.4157 6.6462 6.6462 7.3886 7.3886 7.4220 7.4220 7.4882 7.4882 8.0053 8.0053 8.2006 8.2006 8.7347 8.7347 10.2895 10.2895 10.7906 10.7906 11.3993 11.3993 11.4743 11.4743 k = 0.0000 0.1364 0.2167 ( 4428 PWs) bands (ev): -5.0565 -5.0565 -3.7127 -3.7127 -1.3119 -1.3119 3.7877 3.7877 5.3768 5.3768 5.4564 5.4564 6.4078 6.4078 6.5837 6.5837 7.3967 7.3967 7.4478 7.4478 7.5032 7.5032 7.9598 7.9598 8.2759 8.2759 8.7913 8.7913 10.2343 10.2343 10.7452 10.7452 11.3814 11.3814 11.5061 11.5061 k = 0.0000 0.1477 0.2167 ( 4416 PWs) bands (ev): -5.0329 -5.0329 -3.7005 -3.7005 -1.2858 -1.2858 3.8126 3.8126 5.2683 5.2683 5.3151 5.3151 6.3956 6.3956 6.5186 6.5186 7.4053 7.4053 7.4767 7.4767 7.5169 7.5169 7.9091 7.9091 8.3529 8.3529 8.8512 8.8512 10.1789 10.1789 10.7027 10.7027 11.3627 11.3627 11.5358 11.5358 k = 0.0000 0.1591 0.2167 ( 4416 PWs) bands (ev): -5.0075 -5.0075 -3.6880 -3.6880 -1.2575 -1.2575 3.8371 3.8371 5.1503 5.1503 5.1862 5.1862 6.3690 6.3690 6.4616 6.4616 7.4151 7.4151 7.5076 7.5076 7.5285 7.5285 7.8568 7.8568 8.4287 8.4287 8.9139 8.9139 10.1242 10.1242 10.6630 10.6630 11.3442 11.3442 11.5638 11.5638 k = 0.0000 0.1705 0.2167 ( 4420 PWs) bands (ev): -4.9805 -4.9805 -3.6751 -3.6751 -1.2270 -1.2270 3.8600 3.8600 5.0175 5.0175 5.0769 5.0769 6.3119 6.3119 6.4299 6.4299 7.4263 7.4263 7.5345 7.5345 7.5425 7.5425 7.8054 7.8054 8.5019 8.5019 8.9789 8.9789 10.0710 10.0710 10.6263 10.6263 11.3265 11.3265 11.5904 11.5904 k = 0.0000 0.1818 0.2167 ( 4418 PWs) bands (ev): -4.9519 -4.9519 -3.6622 -3.6622 -1.1942 -1.1942 3.8788 3.8788 4.8845 4.8845 4.9757 4.9757 6.2329 6.2329 6.4155 6.4155 7.4381 7.4381 7.5392 7.5392 7.5744 7.5744 7.7582 7.7582 8.5716 8.5716 9.0461 9.0461 10.0205 10.0205 10.5927 10.5927 11.3103 11.3103 11.6160 11.6160 k = 0.0000 0.1932 0.2167 ( 4414 PWs) bands (ev): -4.9218 -4.9218 -3.6493 -3.6493 -1.1592 -1.1592 3.8902 3.8902 4.7596 4.7596 4.8786 4.8786 6.1448 6.1448 6.4065 6.4065 7.4487 7.4487 7.5369 7.5369 7.6037 7.6037 7.7220 7.7220 8.6370 8.6370 9.1151 9.1151 9.9736 9.9736 10.5620 10.5620 11.2962 11.2962 11.6409 11.6409 k = 0.0000 0.2045 0.2167 ( 4406 PWs) bands (ev): -4.8902 -4.8902 -3.6366 -3.6366 -1.1218 -1.1218 3.8883 3.8883 4.6491 4.6491 4.7854 4.7854 6.0520 6.0520 6.3995 6.3995 7.4526 7.4526 7.5301 7.5301 7.6177 7.6177 7.7121 7.7121 8.6972 8.6972 9.1860 9.1860 9.9313 9.9313 10.5342 10.5342 11.2852 11.2852 11.6654 11.6654 k = 0.0000 0.2159 0.2167 ( 4410 PWs) bands (ev): -4.8571 -4.8571 -3.6242 -3.6242 -1.0820 -1.0820 3.8655 3.8655 4.5604 4.5604 4.6969 4.6969 5.9563 5.9563 6.3932 6.3932 7.4386 7.4386 7.5289 7.5289 7.6103 7.6103 7.7354 7.7354 8.7512 8.7512 9.2586 9.2586 9.8947 9.8947 10.5093 10.5093 11.2781 11.2781 11.6898 11.6898 k = 0.0000 0.2273 0.2167 ( 4410 PWs) bands (ev): -4.8227 -4.8227 -3.6124 -3.6124 -1.0399 -1.0399 3.8149 3.8149 4.4985 4.4985 4.6157 4.6157 5.8586 5.8586 6.3873 6.3873 7.4039 7.4039 7.5391 7.5391 7.5952 7.5952 7.7747 7.7747 8.7981 8.7981 9.3327 9.3327 9.8651 9.8651 10.4871 10.4871 11.2755 11.2755 11.7142 11.7142 k = 0.0000 0.2386 0.2167 ( 4420 PWs) bands (ev): -4.7869 -4.7869 -3.6012 -3.6012 -0.9953 -0.9953 3.7352 3.7352 4.4559 4.4559 4.5507 4.5507 5.7598 5.7598 6.3817 6.3817 7.3576 7.3576 7.5558 7.5558 7.5770 7.5770 7.8205 7.8205 8.8369 8.8369 9.4082 9.4082 9.8435 9.8435 10.4674 10.4674 11.2784 11.2784 11.7389 11.7389 k = 0.0000 0.2500 0.2167 ( 4416 PWs) bands (ev): -4.7500 -4.7500 -3.5910 -3.5910 -0.9482 -0.9482 3.6319 3.6319 4.4057 4.4057 4.5239 4.5239 5.6603 5.6603 6.3763 6.3763 7.3063 7.3063 7.5550 7.5550 7.5760 7.5760 7.8701 7.8701 8.8667 8.8667 9.4849 9.4849 9.8308 9.8308 10.4500 10.4500 11.2873 11.2873 11.7643 11.7643 k = 0.0000 0.2614 0.2167 ( 4416 PWs) bands (ev): -4.7119 -4.7119 -3.5817 -3.5817 -0.8986 -0.8986 3.5125 3.5125 4.3411 4.3411 4.5349 4.5349 5.5607 5.5607 6.3711 6.3711 7.2528 7.2528 7.5284 7.5284 7.5978 7.5978 7.9227 7.9227 8.8869 8.8869 9.5628 9.5628 9.8275 9.8275 10.4344 10.4344 11.3029 11.3029 11.7904 11.7904 k = 0.0000 0.2727 0.2167 ( 4420 PWs) bands (ev): -4.6727 -4.6727 -3.5737 -3.5737 -0.8464 -0.8464 3.3833 3.3833 4.2739 4.2739 4.5658 4.5658 5.4615 5.4615 6.3662 6.3662 7.1988 7.1988 7.4966 7.4966 7.6208 7.6208 7.9780 7.9780 8.8974 8.8974 9.6414 9.6414 9.8339 9.8339 10.4203 10.4203 11.3256 11.3256 11.8173 11.8173 k = 0.0000 0.2841 0.2167 ( 4420 PWs) bands (ev): -4.6326 -4.6326 -3.5671 -3.5671 -0.7916 -0.7916 3.2483 3.2483 4.2089 4.2089 4.6080 4.6080 5.3630 5.3630 6.3616 6.3616 7.1449 7.1449 7.4592 7.4592 7.6449 7.6449 8.0356 8.0356 8.8985 8.8985 9.7207 9.7207 9.8494 9.8494 10.4072 10.4072 11.3556 11.3556 11.8447 11.8447 k = 0.0000 0.2955 0.2167 ( 4412 PWs) bands (ev): -4.5916 -4.5916 -3.5621 -3.5621 -0.7341 -0.7341 3.1101 3.1101 4.1477 4.1477 4.6577 4.6577 5.2657 5.2657 6.3574 6.3574 7.0917 7.0917 7.4163 7.4163 7.6696 7.6696 8.0956 8.0956 8.8910 8.8910 9.8002 9.8002 9.8732 9.8732 10.3944 10.3944 11.3931 11.3931 11.8682 11.8682 k = 0.0000 0.3068 0.2167 ( 4418 PWs) bands (ev): -4.5498 -4.5498 -3.5587 -3.5587 -0.6740 -0.6740 2.9703 2.9703 4.0909 4.0909 4.7125 4.7125 5.1700 5.1700 6.3537 6.3537 7.0395 7.0395 7.3680 7.3680 7.6951 7.6951 8.1577 8.1577 8.8760 8.8760 9.8796 9.8796 9.9043 9.9043 10.3812 10.3812 11.4377 11.4377 11.8511 11.8511 k = 0.0000 0.3182 0.2167 ( 4422 PWs) bands (ev): -4.5073 -4.5073 -3.5572 -3.5572 -0.6111 -0.6111 2.8300 2.8300 4.0389 4.0389 4.7707 4.7707 5.0770 5.0770 6.3506 6.3506 6.9884 6.9884 7.3147 7.3147 7.7212 7.7212 8.2220 8.2220 8.8547 8.8547 9.9409 9.9409 9.9589 9.9589 10.3667 10.3667 11.4893 11.4893 11.8003 11.8003 k = 0.0000 0.3295 0.2167 ( 4422 PWs) bands (ev): -4.4643 -4.4643 -3.5577 -3.5577 -0.5454 -0.5454 2.6898 2.6898 3.9920 3.9920 4.8284 4.8284 4.9899 4.9899 6.3481 6.3481 6.9387 6.9387 7.2566 7.2566 7.7478 7.7478 8.2883 8.2883 8.8281 8.8281 9.9828 9.9828 10.0366 10.0366 10.3499 10.3499 11.5473 11.5473 11.7476 11.7476 k = 0.0000 0.3409 0.2167 ( 4426 PWs) bands (ev): -4.4208 -4.4208 -3.5602 -3.5602 -0.4769 -0.4769 2.5502 2.5502 3.9503 3.9503 4.8530 4.8530 4.9411 4.9411 6.3464 6.3464 6.8903 6.8903 7.1944 7.1944 7.7750 7.7750 8.3564 8.3564 8.7974 8.7974 10.0283 10.0283 10.1129 10.1129 10.3299 10.3299 11.6104 11.6104 11.6985 11.6985 k = 0.0000 0.3523 0.2167 ( 4422 PWs) bands (ev): -4.3769 -4.3769 -3.5650 -3.5650 -0.4056 -0.4056 2.4117 2.4117 3.9141 3.9141 4.7880 4.7880 4.9869 4.9869 6.3456 6.3456 6.8433 6.8433 7.1285 7.1285 7.8028 7.8028 8.4263 8.4263 8.7637 8.7637 10.0764 10.0764 10.1869 10.1869 10.3056 10.3056 11.6480 11.6480 11.6850 11.6850 k = 0.0000 0.3636 0.2167 ( 4428 PWs) bands (ev): -4.3329 -4.3329 -3.5720 -3.5720 -0.3314 -0.3314 2.2744 2.2744 3.8833 3.8833 4.7061 4.7061 5.0545 5.0545 6.3457 6.3457 6.7976 6.7976 7.0594 7.0594 7.8312 7.8312 8.4973 8.4973 8.7280 8.7280 10.1263 10.1263 10.2568 10.2568 10.2773 10.2773 11.6127 11.6127 11.7551 11.7551 k = 0.0000 0.3750 0.2167 ( 4426 PWs) bands (ev): -4.2887 -4.2887 -3.5815 -3.5815 -0.2543 -0.2543 2.1387 2.1387 3.8580 3.8580 4.6243 4.6243 5.1269 5.1269 6.3468 6.3468 6.7530 6.7530 6.9880 6.9880 7.8602 7.8602 8.5674 8.5674 8.6931 8.6931 10.1759 10.1759 10.2412 10.2412 10.3263 10.3263 11.5827 11.5827 11.8311 11.8311 k = 0.0000 0.3864 0.2167 ( 4430 PWs) bands (ev): -4.2446 -4.2446 -3.5932 -3.5932 -0.1743 -0.1743 2.0047 2.0047 3.8384 3.8384 4.5447 4.5447 5.2021 5.2021 6.3492 6.3492 6.7091 6.7091 6.9151 6.9151 7.8899 7.8899 8.6160 8.6160 8.6800 8.6800 10.1899 10.1899 10.2367 10.2367 10.3893 10.3893 11.5612 11.5612 11.9095 11.9095 k = 0.0000 0.3977 0.2167 ( 4418 PWs) bands (ev): -4.2007 -4.2007 -3.6075 -3.6075 -0.0914 -0.0914 1.8725 1.8725 3.8245 3.8245 4.4680 4.4680 5.2793 5.2793 6.3527 6.3527 6.6649 6.6649 6.8420 6.8420 7.9202 7.9202 8.5949 8.5949 8.7372 8.7372 10.1437 10.1437 10.2852 10.2852 10.4472 10.4472 11.5489 11.5489 11.9888 11.9888 k = 0.0000 0.4091 0.2167 ( 4426 PWs) bands (ev): -4.1572 -4.1572 -3.6241 -3.6241 -0.0056 -0.0056 1.7423 1.7423 3.8162 3.8162 4.3944 4.3944 5.3583 5.3583 6.3576 6.3576 6.6188 6.6188 6.7708 6.7708 7.9513 7.9513 8.5562 8.5562 8.8130 8.8130 10.0879 10.0879 10.3359 10.3359 10.4992 10.4992 11.5457 11.5457 12.0679 12.0679 k = 0.0000 0.4205 0.2167 ( 4430 PWs) bands (ev): -4.1141 -4.1141 -3.6431 -3.6431 0.0831 0.0831 1.6143 1.6143 3.8136 3.8136 4.3244 4.3244 5.4388 5.4388 6.3640 6.3640 6.5678 6.5678 6.7049 6.7049 7.9831 7.9831 8.5151 8.5151 8.8923 8.8923 10.0255 10.0255 10.3856 10.3856 10.5444 10.5444 11.5513 11.5513 12.1446 12.1446 k = 0.0000 0.4318 0.2167 ( 4430 PWs) bands (ev): -4.0716 -4.0716 -3.6645 -3.6645 0.1746 0.1746 1.4884 1.4884 3.8167 3.8167 4.2581 4.2581 5.5207 5.5207 6.3719 6.3719 6.5083 6.5083 6.6481 6.6481 8.0157 8.0157 8.4733 8.4733 8.9735 8.9735 9.9576 9.9576 10.4333 10.4333 10.5821 10.5821 11.5652 11.5652 12.1026 12.1026 k = 0.0000 0.4432 0.2167 ( 4434 PWs) bands (ev): -4.0299 -4.0299 -3.6882 -3.6882 0.2691 0.2691 1.3648 1.3648 3.8253 3.8253 4.1957 4.1957 5.6036 5.6036 6.3812 6.3812 6.4395 6.4395 6.6017 6.6017 8.0492 8.0492 8.4315 8.4315 9.0562 9.0562 9.8850 9.8850 10.4783 10.4783 10.6119 10.6119 11.5865 11.5865 12.0460 12.0460 k = 0.0000 0.4545 0.2167 ( 4436 PWs) bands (ev): -3.9891 -3.9891 -3.7142 -3.7142 0.3664 0.3664 1.2435 1.2435 3.8394 3.8394 4.1374 4.1374 5.6876 5.6876 6.3622 6.3622 6.3936 6.3936 6.5638 6.5638 8.0836 8.0836 8.3900 8.3900 9.1399 9.1399 9.8085 9.8085 10.5197 10.5197 10.6333 10.6333 11.6145 11.6145 11.9895 11.9895 k = 0.0000 0.4659 0.2167 ( 4432 PWs) bands (ev): -3.9494 -3.9494 -3.7423 -3.7423 0.4666 0.4666 1.1247 1.1247 3.8589 3.8589 4.0834 4.0834 5.7723 5.7723 6.2821 6.2821 6.4062 6.4062 6.5318 6.5318 8.1188 8.1188 8.3489 8.3489 9.2243 9.2243 9.7291 9.7291 10.5568 10.5568 10.6461 10.6461 11.6483 11.6483 11.9338 11.9338 k = 0.0000 0.4773 0.2167 ( 4436 PWs) bands (ev): -3.9110 -3.9110 -3.7724 -3.7724 0.5695 0.5695 1.0084 1.0084 3.8837 3.8837 4.0339 4.0339 5.8576 5.8576 6.1989 6.1989 6.4212 6.4212 6.5039 6.5039 8.1550 8.1550 8.3085 8.3085 9.3093 9.3093 9.6473 9.6473 10.5888 10.5888 10.6504 10.6504 11.6871 11.6871 11.8795 11.8795 k = 0.0000 0.4886 0.2167 ( 4440 PWs) bands (ev): -3.8739 -3.8739 -3.8045 -3.8045 0.6752 0.6752 0.8947 0.8947 3.9138 3.9138 3.9890 3.9890 5.9432 5.9432 6.1143 6.1143 6.4383 6.4383 6.4794 6.4794 8.1920 8.1920 8.2688 8.2688 9.3945 9.3945 9.5640 9.5640 10.6149 10.6149 10.6463 10.6463 11.7304 11.7304 11.8272 11.8272 k = 0.0000 0.5000 0.2167 ( 4432 PWs) bands (ev): -3.8384 -3.8384 -3.8384 -3.8384 0.7836 0.7836 0.7836 0.7836 3.9489 3.9489 3.9489 3.9489 6.0289 6.0289 6.0289 6.0289 6.4576 6.4576 6.4576 6.4576 8.2300 8.2300 8.2300 8.2300 9.4795 9.4795 9.4795 9.4795 10.6343 10.6343 10.6343 10.6343 11.7772 11.7772 11.7772 11.7772 k = 0.0000 0.5000 0.2167 ( 4432 PWs) bands (ev): -3.8384 -3.8384 -3.8384 -3.8384 0.7836 0.7836 0.7836 0.7836 3.9489 3.9489 3.9489 3.9489 6.0289 6.0289 6.0289 6.0289 6.4576 6.4576 6.4576 6.4576 8.2300 8.2300 8.2300 8.2300 9.4795 9.4795 9.4795 9.4795 10.6343 10.6343 10.6343 10.6343 11.7772 11.7772 11.7772 11.7772 k = 0.0114 0.5000 0.2167 ( 4440 PWs) bands (ev): -3.8381 -3.8381 -3.8380 -3.8380 0.7846 0.7846 0.7853 0.7853 3.9494 3.9494 3.9494 3.9494 6.0154 6.0154 6.0379 6.0379 6.4446 6.4446 6.4728 6.4728 8.2264 8.2264 8.2285 8.2285 9.4640 9.4640 9.4692 9.4692 10.6393 10.6393 10.6447 10.6447 11.7718 11.7718 11.7761 11.7761 k = 0.0227 0.5000 0.2167 ( 4432 PWs) bands (ev): -3.8371 -3.8371 -3.8371 -3.8371 0.7883 0.7883 0.7895 0.7895 3.9509 3.9509 3.9509 3.9509 5.9982 5.9982 6.0418 6.0418 6.4346 6.4346 6.4896 6.4896 8.2175 8.2175 8.2218 8.2218 9.4242 9.4242 9.4345 9.4345 10.6582 10.6582 10.6687 10.6687 11.7612 11.7612 11.7698 11.7698 k = 0.0341 0.5000 0.2167 ( 4432 PWs) bands (ev): -3.8356 -3.8356 -3.8356 -3.8356 0.7947 0.7947 0.7965 0.7965 3.9533 3.9533 3.9533 3.9533 5.9782 5.9782 6.0402 6.0402 6.4279 6.4279 6.5071 6.5071 8.2033 8.2033 8.2098 8.2098 9.3639 9.3639 9.3788 9.3788 10.6862 10.6862 10.7018 10.7018 11.7487 11.7487 11.7621 11.7621 k = 0.0455 0.5000 0.2167 ( 4420 PWs) bands (ev): -3.8335 -3.8335 -3.8334 -3.8334 0.8036 0.8036 0.8061 0.8061 3.9565 3.9565 3.9567 3.9567 5.9560 5.9560 6.0332 6.0332 6.4246 6.4246 6.5248 6.5248 8.1835 8.1835 8.1923 8.1923 9.2877 9.2877 9.3071 9.3071 10.7176 10.7176 10.7380 10.7380 11.7393 11.7393 11.7577 11.7577 k = 0.0568 0.5000 0.2167 ( 4424 PWs) bands (ev): -3.8308 -3.8308 -3.8307 -3.8307 0.8152 0.8152 0.8183 0.8183 3.9604 3.9604 3.9608 3.9608 5.9323 5.9323 6.0211 6.0211 6.4243 6.4243 6.5420 6.5420 8.1577 8.1577 8.1690 8.1690 9.2000 9.2000 9.2236 9.2236 10.7468 10.7468 10.7718 10.7718 11.7380 11.7380 11.7614 11.7614 k = 0.0682 0.5000 0.2167 ( 4420 PWs) bands (ev): -3.8275 -3.8275 -3.8274 -3.8274 0.8295 0.8295 0.8331 0.8331 3.9649 3.9649 3.9656 3.9656 5.9078 5.9078 6.0049 6.0049 6.4264 6.4264 6.5583 6.5583 8.1257 8.1257 8.1395 8.1395 9.1044 9.1044 9.1322 9.1322 10.7697 10.7697 10.7985 10.7985 11.7490 11.7490 11.7770 11.7770 k = 0.0795 0.5000 0.2167 ( 4416 PWs) bands (ev): -3.8237 -3.8237 -3.8235 -3.8235 0.8464 0.8464 0.8506 0.8506 3.9697 3.9697 3.9710 3.9710 5.8830 5.8830 5.9854 5.9854 6.4301 6.4301 6.5733 6.5733 8.0869 8.0869 8.1033 8.1033 9.0040 9.0040 9.0360 9.0360 10.7840 10.7840 10.8158 10.8158 11.7744 11.7744 11.8061 11.8061 k = 0.0909 0.5000 0.2167 ( 4412 PWs) bands (ev): -3.8193 -3.8193 -3.8191 -3.8191 0.8659 0.8659 0.8707 0.8707 3.9747 3.9747 3.9767 3.9767 5.8583 5.8583 5.9637 5.9637 6.4345 6.4345 6.5866 6.5866 8.0409 8.0409 8.0599 8.0599 8.9015 8.9015 8.9377 8.9377 10.7898 10.7898 10.8235 10.8235 11.8144 11.8144 11.8487 11.8487 k = 0.1023 0.5000 0.2167 ( 4416 PWs) bands (ev): -3.8143 -3.8143 -3.8142 -3.8142 0.8880 0.8880 0.8934 0.8934 3.9797 3.9797 3.9825 3.9825 5.8343 5.8343 5.9406 5.9406 6.4388 6.4388 6.5980 6.5980 7.9872 7.9872 8.0087 8.0087 8.7990 8.7990 8.8393 8.8393 10.7887 10.7887 10.8233 10.8233 11.8670 11.8670 11.9028 11.9028 k = 0.1136 0.5000 0.2167 ( 4424 PWs) bands (ev): -3.8089 -3.8089 -3.8087 -3.8087 0.9128 0.9128 0.9187 0.9187 3.9843 3.9843 3.9882 3.9882 5.8115 5.8115 5.9170 5.9170 6.4424 6.4424 6.6071 6.6071 7.9254 7.9254 7.9491 7.9491 8.6986 8.6986 8.7428 8.7428 10.7830 10.7830 10.8176 10.8176 11.9294 11.9294 11.9657 11.9657 k = 0.1250 0.5000 0.2167 ( 4428 PWs) bands (ev): -3.8030 -3.8030 -3.8028 -3.8028 0.9401 0.9401 0.9466 0.9466 3.9884 3.9884 3.9936 3.9936 5.7901 5.7901 5.8935 5.8935 6.4446 6.4446 6.6136 6.6136 7.8555 7.8555 7.8809 7.8809 8.6019 8.6019 8.6496 8.6496 10.7752 10.7752 10.8093 10.8093 11.9983 11.9983 12.0344 12.0344 k = 0.1364 0.5000 0.2167 ( 4416 PWs) bands (ev): -3.7966 -3.7966 -3.7964 -3.7964 0.9699 0.9699 0.9770 0.9770 3.9916 3.9916 3.9985 3.9985 5.7706 5.7706 5.8708 5.8708 6.4448 6.4448 6.6170 6.6170 7.7776 7.7776 7.8041 7.8041 8.5101 8.5101 8.5606 8.5606 10.7674 10.7674 10.8007 10.8007 12.0709 12.0709 12.1063 12.1063 k = 0.1477 0.5000 0.2167 ( 4424 PWs) bands (ev): -3.7898 -3.7898 -3.7896 -3.7896 1.0024 1.0024 1.0099 1.0099 3.9938 3.9938 4.0024 4.0024 5.7534 5.7534 5.8494 5.8494 6.4424 6.4424 6.6170 6.6170 7.6926 7.6926 7.7193 7.7193 8.4240 8.4240 8.4766 8.4766 10.7611 10.7611 10.7934 10.7934 12.1446 12.1446 12.1790 12.1790 k = 0.1591 0.5000 0.2167 ( 4424 PWs) bands (ev): -3.7826 -3.7826 -3.7824 -3.7824 1.0373 1.0373 1.0454 1.0454 3.9947 3.9947 4.0053 4.0053 5.7387 5.7387 5.8298 5.8298 6.4368 6.4368 6.6128 6.6128 7.6017 7.6017 7.6278 7.6278 8.3438 8.3438 8.3978 8.3978 10.7575 10.7575 10.7888 10.7888 12.2174 12.2174 12.2507 12.2507 k = 0.1705 0.5000 0.2167 ( 4424 PWs) bands (ev): -3.7750 -3.7750 -3.7748 -3.7748 1.0748 1.0748 1.0834 1.0834 3.9940 3.9940 4.0068 4.0068 5.7266 5.7266 5.8124 5.8124 6.4269 6.4269 6.6036 6.6036 7.5066 7.5066 7.5315 7.5315 8.2695 8.2695 8.3241 8.3241 10.7574 10.7574 10.7875 10.7875 12.2876 12.2876 12.3200 12.3200 k = 0.1818 0.5000 0.2167 ( 4428 PWs) bands (ev): -3.7671 -3.7671 -3.7669 -3.7669 1.1148 1.1148 1.1239 1.1239 3.9916 3.9916 4.0068 4.0068 5.7174 5.7174 5.7973 5.7973 6.4119 6.4119 6.5883 6.5883 7.4094 7.4094 7.4330 7.4330 8.2005 8.2005 8.2552 8.2552 10.7610 10.7610 10.7901 10.7901 12.3535 12.3535 12.3855 12.3855 k = 0.1932 0.5000 0.2167 ( 4428 PWs) bands (ev): -3.7590 -3.7590 -3.7587 -3.7587 1.1572 1.1572 1.1668 1.1668 3.9874 3.9874 4.0051 4.0051 5.7111 5.7111 5.7847 5.7847 6.3904 6.3904 6.5653 6.5653 7.3126 7.3126 7.3352 7.3352 8.1365 8.1365 8.1908 8.1908 10.7686 10.7686 10.7967 10.7967 12.4132 12.4132 12.4462 12.4462 k = 0.2045 0.5000 0.2167 ( 4420 PWs) bands (ev): -3.7505 -3.7505 -3.7503 -3.7503 1.2021 1.2021 1.2121 1.2121 3.9812 3.9812 4.0014 4.0014 5.7075 5.7075 5.7748 5.7748 6.3609 6.3609 6.5327 6.5327 7.2189 7.2189 7.2413 7.2413 8.0771 8.0771 8.1306 8.1306 10.7800 10.7800 10.8072 10.8072 12.4621 12.4621 12.4991 12.4991 k = 0.2159 0.5000 0.2167 ( 4424 PWs) bands (ev): -3.7419 -3.7419 -3.7416 -3.7416 1.2494 1.2494 1.2599 1.2599 3.9731 3.9731 3.9959 3.9959 5.7065 5.7065 5.7674 5.7674 6.3217 6.3217 6.4886 6.4886 7.1309 7.1309 7.1545 7.1545 8.0221 8.0221 8.0746 8.0746 10.7952 10.7952 10.8214 10.8214 12.4912 12.4912 12.5325 12.5325 k = 0.2273 0.5000 0.2167 ( 4424 PWs) bands (ev): -3.7331 -3.7331 -3.7328 -3.7328 1.2990 1.2990 1.3099 1.3099 3.9631 3.9631 3.9884 3.9884 5.7075 5.7075 5.7623 5.7623 6.2714 6.2714 6.4314 6.4314 7.0513 7.0513 7.0776 7.0776 7.9713 7.9713 8.0226 8.0226 10.8138 10.8138 10.8390 10.8390 12.5004 12.5005 12.5387 12.5387 k = 0.2386 0.5000 0.2167 ( 4432 PWs) bands (ev): -3.7241 -3.7241 -3.7239 -3.7239 1.3510 1.3510 1.3623 1.3623 3.9512 3.9512 3.9789 3.9789 5.7097 5.7097 5.7587 5.7587 6.2095 6.2095 6.3612 6.3612 6.9817 6.9817 7.0120 7.0120 7.9248 7.9248 7.9747 7.9747 10.8353 10.8353 10.8595 10.8595 12.5010 12.5010 12.5353 12.5353 k = 0.2500 0.5000 0.2167 ( 4436 PWs) bands (ev): -3.7151 -3.7151 -3.7148 -3.7148 1.4053 1.4053 1.4169 1.4169 3.9377 3.9377 3.9676 3.9676 5.7119 5.7119 5.7556 5.7556 6.1371 6.1371 6.2799 6.2799 6.9227 6.9227 6.9573 6.9573 7.8828 7.8828 7.9310 7.9310 10.8592 10.8592 10.8825 10.8825 12.4990 12.4990 12.5300 12.5300 k = 0.2614 0.5000 0.2167 ( 4432 PWs) bands (ev): -3.7061 -3.7061 -3.7058 -3.7058 1.4618 1.4618 1.4738 1.4738 3.9227 3.9227 3.9547 3.9547 5.7117 5.7117 5.7503 5.7503 6.0578 6.0578 6.1919 6.1919 6.8735 6.8735 6.9118 6.9118 7.8454 7.8454 7.8915 7.8915 10.8851 10.8851 10.9072 10.9072 12.4966 12.4966 12.5244 12.5244 k = 0.2727 0.5000 0.2167 ( 4420 PWs) bands (ev): -3.6970 -3.6970 -3.6967 -3.6967 1.5204 1.5204 1.5327 1.5327 3.9065 3.9065 3.9402 3.9402 5.7047 5.7047 5.7368 5.7368 5.9792 5.9792 6.1039 6.1039 6.8328 6.8328 6.8731 6.8731 7.8127 7.8127 7.8565 7.8565 10.9121 10.9121 10.9330 10.9330 12.4948 12.4948 12.5194 12.5194 k = 0.2841 0.5000 0.2167 ( 4428 PWs) bands (ev): -3.6880 -3.6880 -3.6877 -3.6877 1.5812 1.5812 1.5938 1.5938 3.8893 3.8893 3.9245 3.9245 5.6831 5.6831 5.7017 5.7017 5.9164 5.9164 6.0259 6.0259 6.7987 6.7987 6.8392 6.8392 7.7849 7.7849 7.8262 7.8262 10.9396 10.9396 10.9592 10.9592 12.4942 12.4942 12.5155 12.5155 k = 0.2955 0.5000 0.2167 ( 4416 PWs) bands (ev): -3.6792 -3.6792 -3.6789 -3.6789 1.6440 1.6440 1.6568 1.6568 3.8713 3.8713 3.9078 3.9078 5.6331 5.6331 5.6362 5.6362 5.8832 5.8832 5.9701 5.9701 6.7694 6.7694 6.8085 6.8085 7.7621 7.7621 7.8006 7.8006 10.9668 10.9668 10.9849 10.9849 12.4955 12.4955 12.5132 12.5132 k = 0.3068 0.5000 0.2167 ( 4424 PWs) bands (ev): -3.6704 -3.6704 -3.6701 -3.6701 1.7087 1.7087 1.7217 1.7217 3.8528 3.8528 3.8903 3.8903 5.5382 5.5382 5.5607 5.5607 5.8737 5.8737 5.9413 5.9413 6.7436 6.7436 6.7798 6.7798 7.7444 7.7444 7.7799 7.7799 10.9930 10.9930 11.0094 11.0094 12.4993 12.4993 12.5131 12.5131 k = 0.3182 0.5000 0.2167 ( 4424 PWs) bands (ev): -3.6619 -3.6619 -3.6616 -3.6616 1.7752 1.7752 1.7884 1.7884 3.8342 3.8342 3.8725 3.8725 5.4303 5.4303 5.4641 5.4641 5.8758 5.8758 5.9325 5.9325 6.7202 6.7202 6.7524 6.7524 7.7316 7.7316 7.7640 7.7640 11.0172 11.0172 11.0319 11.0319 12.5063 12.5063 12.5160 12.5160 k = 0.3295 0.5000 0.2167 ( 4420 PWs) bands (ev): -3.6536 -3.6536 -3.6533 -3.6533 1.8434 1.8434 1.8567 1.8567 3.8156 3.8156 3.8544 3.8544 5.3162 5.3162 5.3558 5.3558 5.8833 5.8833 5.9350 5.9350 6.6985 6.6985 6.7259 6.7259 7.7236 7.7236 7.7529 7.7529 11.0387 11.0387 11.0514 11.0514 12.5171 12.5171 12.5225 12.5225 k = 0.3409 0.5000 0.2167 ( 4420 PWs) bands (ev): -3.6456 -3.6456 -3.6453 -3.6453 1.9131 1.9131 1.9265 1.9265 3.7974 3.7974 3.8365 3.8365 5.1995 5.1995 5.2418 5.2418 5.8935 5.8935 5.9432 5.9432 6.6779 6.6779 6.7001 6.7001 7.7202 7.7202 7.7463 7.7463 11.0567 11.0567 11.0675 11.0675 12.5323 12.5323 12.5332 12.5332 k = 0.3523 0.5000 0.2167 ( 4420 PWs) bands (ev): -3.6379 -3.6379 -3.6376 -3.6376 1.9841 1.9841 1.9975 1.9975 3.7798 3.7798 3.8191 3.8191 5.0818 5.0818 5.1254 5.1254 5.9050 5.9050 5.9541 5.9541 6.6582 6.6582 6.6750 6.6750 7.7209 7.7209 7.7440 7.7440 11.0708 11.0708 11.0796 11.0796 12.5489 12.5489 12.5525 12.5525 k = 0.3636 0.5000 0.2167 ( 4416 PWs) bands (ev): -3.6306 -3.6306 -3.6303 -3.6303 2.0562 2.0562 2.0695 2.0695 3.7631 3.7631 3.8023 3.8023 4.9645 4.9645 5.0085 5.0085 5.9171 5.9171 5.9661 5.9661 6.6391 6.6391 6.6507 6.6507 7.7252 7.7252 7.7455 7.7455 11.0806 11.0806 11.0874 11.0874 12.5698 12.5698 12.5779 12.5779 k = 0.3750 0.5000 0.2167 ( 4416 PWs) bands (ev): -3.6237 -3.6237 -3.6235 -3.6235 2.1290 2.1290 2.1422 2.1422 3.7476 3.7476 3.7866 3.7866 4.8483 4.8483 4.8923 4.8923 5.9295 5.9295 5.9783 5.9783 6.6207 6.6207 6.6273 6.6273 7.7328 7.7328 7.7504 7.7504 11.0859 11.0859 11.0909 11.0909 12.5962 12.5962 12.6086 12.6086 k = 0.3864 0.5000 0.2167 ( 4416 PWs) bands (ev): -3.6173 -3.6173 -3.6170 -3.6170 2.2022 2.2022 2.2150 2.2150 3.7335 3.7335 3.7723 3.7723 4.7342 4.7342 4.7779 4.7779 5.9417 5.9417 5.9899 5.9899 6.6029 6.6029 6.6052 6.6052 7.7429 7.7429 7.7580 7.7580 11.0870 11.0870 11.0903 11.0903 12.6280 12.6280 12.6444 12.6444 k = 0.3977 0.5000 0.2167 ( 4416 PWs) bands (ev): -3.6113 -3.6113 -3.6111 -3.6111 2.2751 2.2751 2.2876 2.2876 3.7211 3.7211 3.7596 3.7596 4.6227 4.6227 4.6661 4.6661 5.9536 5.9536 6.0005 6.0005 6.5844 6.5844 6.5859 6.5859 7.7549 7.7549 7.7678 7.7678 11.0843 11.0843 11.0862 11.0862 12.6647 12.6647 12.6847 12.6847 k = 0.4091 0.5000 0.2167 ( 4416 PWs) bands (ev): -3.6059 -3.6059 -3.6057 -3.6057 2.3472 2.3472 2.3591 2.3591 3.7108 3.7108 3.7489 3.7489 4.5147 4.5147 4.5576 4.5576 5.9650 5.9650 6.0100 6.0100 6.5654 6.5654 6.5698 6.5698 7.7681 7.7681 7.7790 7.7790 11.0785 11.0785 11.0793 11.0793 12.7057 12.7057 12.7285 12.7285 k = 0.4205 0.5000 0.2167 ( 4416 PWs) bands (ev): -3.6011 -3.6011 -3.6009 -3.6009 2.4175 2.4175 2.4287 2.4287 3.7029 3.7029 3.7406 3.7406 4.4110 4.4110 4.4533 4.4533 5.9758 5.9758 6.0180 6.0180 6.5482 6.5482 6.5548 6.5548 7.7819 7.7819 7.7910 7.7910 11.0703 11.0703 11.0703 11.0703 12.7498 12.7498 12.7745 12.7745 k = 0.4318 0.5000 0.2167 ( 4412 PWs) bands (ev): -3.5968 -3.5968 -3.5966 -3.5966 2.4850 2.4850 2.4952 2.4952 3.6979 3.6979 3.7350 3.7350 4.3128 4.3128 4.3543 4.3543 5.9860 5.9860 6.0245 6.0245 6.5332 6.5332 6.5410 6.5410 7.7956 7.7956 7.8031 7.8031 11.0602 11.0602 11.0608 11.0608 12.7954 12.7954 12.8210 12.8210 k = 0.4432 0.5000 0.2167 ( 4404 PWs) bands (ev): -3.5931 -3.5931 -3.5930 -3.5930 2.5480 2.5480 2.5571 2.5571 3.6963 3.6963 3.7325 3.7325 4.2213 4.2213 4.2616 4.2616 5.9955 5.9955 6.0294 6.0294 6.5204 6.5204 6.5287 6.5287 7.8086 7.8086 7.8145 7.8145 11.0498 11.0498 11.0507 11.0507 12.8408 12.8408 12.8657 12.8657 k = 0.4545 0.5000 0.2167 ( 4404 PWs) bands (ev): -3.5901 -3.5901 -3.5900 -3.5900 2.6049 2.6049 2.6125 2.6125 3.6985 3.6985 3.7333 3.7333 4.1386 4.1386 4.1769 4.1769 6.0042 6.0042 6.0325 6.0325 6.5101 6.5101 6.5180 6.5180 7.8201 7.8201 7.8247 7.8247 11.0401 11.0401 11.0411 11.0411 12.8836 12.8836 12.9061 12.9061 k = 0.4659 0.5000 0.2167 ( 4400 PWs) bands (ev): -3.5877 -3.5877 -3.5876 -3.5876 2.6532 2.6532 2.6592 2.6592 3.7050 3.7050 3.7370 3.7370 4.0673 4.0673 4.1022 4.1022 6.0120 6.0120 6.0340 6.0340 6.5024 6.5024 6.5090 6.5090 7.8298 7.8298 7.8332 7.8332 11.0317 11.0317 11.0326 11.0326 12.9210 12.9210 12.9395 12.9395 k = 0.4773 0.5000 0.2167 ( 4408 PWs) bands (ev): -3.5860 -3.5860 -3.5859 -3.5859 2.6906 2.6906 2.6948 2.6948 3.7155 3.7155 3.7419 3.7419 4.0116 4.0116 4.0400 4.0400 6.0188 6.0188 6.0339 6.0339 6.4973 6.4973 6.5021 6.5021 7.8372 7.8372 7.8394 7.8394 11.0253 11.0253 11.0260 11.0260 12.9507 12.9507 12.9636 12.9636 k = 0.4886 0.5000 0.2167 ( 4404 PWs) bands (ev): -3.5850 -3.5850 -3.5849 -3.5849 2.7147 2.7147 2.7168 2.7168 3.7284 3.7284 3.7443 3.7443 3.9778 3.9778 3.9947 3.9947 6.0245 6.0245 6.0322 6.0322 6.4948 6.4948 6.4973 6.4973 7.8420 7.8420 7.8431 7.8431 11.0214 11.0214 11.0218 11.0218 12.9705 12.9705 12.9772 12.9772 k = 0.5000 0.5000 0.2167 ( 4392 PWs) bands (ev): -3.5846 -3.5846 -3.5846 -3.5846 2.7237 2.7237 2.7237 2.7237 3.7397 3.7397 3.7397 3.7397 3.9721 3.9721 3.9721 3.9721 6.0290 6.0290 6.0290 6.0290 6.4948 6.4948 6.4948 6.4948 7.8440 7.8440 7.8440 7.8440 11.0202 11.0202 11.0202 11.0202 12.9795 12.9795 12.9795 12.9795 k = 0.5000 0.5000 0.2167 ( 4392 PWs) bands (ev): -3.5846 -3.5846 -3.5846 -3.5846 2.7237 2.7237 2.7237 2.7237 3.7397 3.7397 3.7397 3.7397 3.9721 3.9721 3.9721 3.9721 6.0290 6.0290 6.0290 6.0290 6.4948 6.4948 6.4948 6.4948 7.8440 7.8440 7.8440 7.8440 11.0202 11.0202 11.0202 11.0202 12.9795 12.9795 12.9795 12.9795 k = 0.4919 0.4919 0.2167 ( 4404 PWs) bands (ev): -3.5856 -3.5856 -3.5843 -3.5843 2.7065 2.7065 2.7250 2.7250 3.7267 3.7267 3.7457 3.7457 3.9773 3.9773 3.9955 3.9955 6.0243 6.0243 6.0324 6.0324 6.4946 6.4946 6.4974 6.4974 7.8406 7.8406 7.8445 7.8445 11.0211 11.0211 11.0220 11.0220 12.9688 12.9688 12.9790 12.9790 k = 0.4839 0.4839 0.2167 ( 4412 PWs) bands (ev): -3.5886 -3.5886 -3.5834 -3.5834 2.6581 2.6581 2.7289 2.7289 3.7045 3.7045 3.7501 3.7501 4.0066 4.0066 4.0465 4.0465 6.0172 6.0172 6.0355 6.0355 6.4962 6.4962 6.5032 6.5032 7.8309 7.8309 7.8456 7.8456 11.0240 11.0240 11.0274 11.0274 12.9429 12.9429 12.9742 12.9742 k = 0.4758 0.4758 0.2167 ( 4412 PWs) bands (ev): -3.5936 -3.5936 -3.5819 -3.5819 2.5847 2.5847 2.7354 2.7354 3.6762 3.6762 3.7554 3.7554 4.0495 4.0495 4.1230 4.1230 6.0070 6.0070 6.0390 6.0390 6.4990 6.4990 6.5126 6.5126 7.8151 7.8151 7.8476 7.8476 11.0285 11.0285 11.0362 11.0362 12.9059 12.9059 12.9660 12.9660 k = 0.4677 0.4677 0.2167 ( 4412 PWs) bands (ev): -3.6005 -3.6005 -3.5797 -3.5797 2.4937 2.4937 2.7444 2.7444 3.6457 3.6457 3.7623 3.7623 4.0993 4.0993 4.2201 4.2201 5.9936 5.9936 6.0433 6.0433 6.5029 6.5029 6.5256 6.5256 7.7937 7.7937 7.8503 7.8503 11.0342 11.0342 11.0478 11.0478 12.8620 12.8620 12.9542 12.9542 k = 0.4597 0.4597 0.2167 ( 4416 PWs) bands (ev): -3.6095 -3.6095 -3.5771 -3.5771 2.3906 2.3906 2.7561 2.7561 3.6156 3.6156 3.7709 3.7709 4.1531 4.1531 4.3319 4.3319 5.9769 5.9769 6.0486 6.0486 6.5073 6.5073 6.5424 6.5424 7.7674 7.7674 7.8539 7.8539 11.0406 11.0406 11.0620 11.0620 12.8140 12.8140 12.9381 12.9381 k = 0.4516 0.4516 0.2167 ( 4402 PWs) bands (ev): -3.6204 -3.6204 -3.5739 -3.5739 2.2798 2.2798 2.7703 2.7703 3.5872 3.5872 3.7813 3.7813 4.2097 4.2097 4.4538 4.4538 5.9572 5.9572 6.0549 6.0549 6.5119 6.5119 6.5631 6.5631 7.7373 7.7373 7.8582 7.8582 11.0471 11.0471 11.0779 11.0779 12.7632 12.7632 12.9125 12.9125 k = 0.4435 0.4435 0.2167 ( 4400 PWs) bands (ev): -3.6333 -3.6333 -3.5702 -3.5702 2.1641 2.1641 2.7871 2.7871 3.5615 3.5615 3.7936 3.7936 4.2684 4.2684 4.5825 4.5825 5.9346 5.9346 6.0622 6.0622 6.5162 6.5162 6.5879 6.5879 7.7043 7.7043 7.8633 7.8633 11.0532 11.0532 11.0949 11.0949 12.7108 12.7108 12.8654 12.8654 k = 0.4355 0.4355 0.2167 ( 4412 PWs) bands (ev): -3.6481 -3.6481 -3.5660 -3.5660 2.0455 2.0455 2.8065 2.8065 3.5389 3.5389 3.8077 3.8077 4.3286 4.3286 4.7154 4.7154 5.9097 5.9097 6.0707 6.0707 6.5192 6.5192 6.6169 6.6169 7.6698 7.6698 7.8691 7.8691 11.0583 11.0583 11.1121 11.1121 12.6573 12.6573 12.8130 12.8130 k = 0.4274 0.4274 0.2167 ( 4414 PWs) bands (ev): -3.6648 -3.6648 -3.5614 -3.5614 1.9252 1.9252 2.8284 2.8284 3.5198 3.5198 3.8237 3.8237 4.3900 4.3900 4.8507 4.8507 5.8830 5.8830 6.0802 6.0802 6.5203 6.5203 6.6503 6.6503 7.6350 7.6350 7.8758 7.8758 11.0622 11.0622 11.1287 11.1287 12.6030 12.6030 12.7660 12.7660 k = 0.4194 0.4194 0.2167 ( 4422 PWs) bands (ev): -3.6834 -3.6834 -3.5565 -3.5565 1.8043 1.8043 2.8529 2.8529 3.5045 3.5045 3.8416 3.8416 4.4523 4.4523 4.9865 4.9865 5.8552 5.8552 6.0909 6.0909 6.5183 6.5183 6.6885 6.6885 7.6014 7.6014 7.8832 7.8832 11.0648 11.0648 11.1439 11.1439 12.5480 12.5480 12.7270 12.7270 k = 0.4113 0.4113 0.2167 ( 4422 PWs) bands (ev): -3.7038 -3.7038 -3.5513 -3.5513 1.6834 1.6834 2.8800 2.8800 3.4933 3.4933 3.8613 3.8613 4.5153 4.5153 5.1208 5.1208 5.8275 5.8275 6.1028 6.1028 6.5122 6.5122 6.7317 6.7317 7.5704 7.5704 7.8914 7.8914 11.0662 11.0662 11.1568 11.1568 12.4924 12.4924 12.6968 12.6968 k = 0.4032 0.4032 0.2167 ( 4422 PWs) bands (ev): -3.7261 -3.7261 -3.5459 -3.5459 1.5630 1.5630 2.9095 2.9095 3.4862 3.4862 3.8828 3.8828 4.5787 4.5787 5.2508 5.2508 5.8021 5.8021 6.1158 6.1158 6.5010 6.5010 6.7804 6.7804 7.5433 7.5433 7.9003 7.9003 11.0665 11.0665 11.1671 11.1671 12.4361 12.4361 12.6756 12.6756 k = 0.3952 0.3952 0.2167 ( 4430 PWs) bands (ev): -3.7501 -3.7501 -3.5403 -3.5403 1.4436 1.4436 2.9417 2.9417 3.4834 3.4834 3.9062 3.9062 4.6424 4.6424 5.3711 5.3711 5.7837 5.7837 6.1302 6.1302 6.4837 6.4837 6.8349 6.8349 7.5213 7.5213 7.9100 7.9100 11.0662 11.0662 11.1744 11.1744 12.3791 12.3791 12.6630 12.6630 k = 0.3871 0.3871 0.2167 ( 4424 PWs) bands (ev): -3.7758 -3.7758 -3.5346 -3.5346 1.3254 1.3254 2.9763 2.9763 3.4849 3.4849 3.9313 3.9313 4.7063 4.7063 5.4700 5.4700 5.7834 5.7834 6.1461 6.1461 6.4598 6.4598 6.8958 6.8958 7.5050 7.5050 7.9204 7.9204 11.0660 11.0660 11.1789 11.1789 12.3214 12.3214 12.6573 12.6573 k = 0.3790 0.3790 0.2167 ( 4424 PWs) bands (ev): -3.8032 -3.8032 -3.5288 -3.5288 1.2087 1.2087 3.0135 3.0135 3.4909 3.4909 3.9583 3.9583 4.7701 4.7701 5.5272 5.5272 5.8203 5.8203 6.1637 6.1637 6.4291 6.4291 6.9635 6.9635 7.4948 7.4948 7.9315 7.9315 11.0665 11.0665 11.1809 11.1809 12.2628 12.2628 12.6535 12.6535 k = 0.3710 0.3710 0.2167 ( 4412 PWs) bands (ev): -3.8322 -3.8322 -3.5232 -3.5232 1.0936 1.0936 3.0531 3.0531 3.5012 3.5012 3.9870 3.9870 4.8337 4.8337 5.5387 5.5387 5.8977 5.8977 6.1836 6.1836 6.3919 6.3919 7.0386 7.0386 7.4905 7.4905 7.9433 7.9433 11.0686 11.0686 11.1811 11.1811 12.2035 12.2035 12.6361 12.6361 k = 0.3629 0.3629 0.2167 ( 4416 PWs) bands (ev): -3.8627 -3.8627 -3.5177 -3.5177 0.9804 0.9804 3.0953 3.0953 3.5159 3.5159 4.0175 4.0175 4.8970 4.8970 5.5244 5.5244 5.9935 5.9935 6.2075 6.2075 6.3488 6.3488 7.1214 7.1214 7.4916 7.4916 7.9558 7.9558 11.0730 11.0730 11.1801 11.1801 12.1431 12.1431 12.6042 12.6042 k = 0.3548 0.3548 0.2167 ( 4416 PWs) bands (ev): -3.8947 -3.8947 -3.5124 -3.5124 0.8691 0.8691 3.1399 3.1399 3.5349 3.5349 4.0498 4.0498 4.9598 4.9598 5.4996 5.4996 6.0880 6.0880 6.2392 6.2392 6.3013 6.3013 7.2121 7.2121 7.4973 7.4973 7.9689 7.9689 11.0805 11.0805 11.1790 11.1790 12.0816 12.0816 12.5679 12.5679 k = 0.3468 0.3468 0.2167 ( 4416 PWs) bands (ev): -3.9280 -3.9280 -3.5074 -3.5074 0.7600 0.7600 3.1870 3.1870 3.5581 3.5581 4.0839 4.0839 5.0219 5.0219 5.4707 5.4707 6.1637 6.1637 6.2477 6.2477 6.2923 6.2923 7.3105 7.3105 7.5065 7.5065 7.9826 7.9826 11.0919 11.0919 11.1788 11.1788 12.0189 12.0189 12.5297 12.5297 k = 0.3387 0.3387 0.2167 ( 4430 PWs) bands (ev): -3.9626 -3.9626 -3.5029 -3.5029 0.6530 0.6530 3.2365 3.2365 3.5853 3.5853 4.1196 4.1196 5.0830 5.0830 5.4406 5.4406 6.1894 6.1894 6.2176 6.2176 6.3674 6.3674 7.4163 7.4163 7.5184 7.5184 7.9969 7.9969 11.1076 11.1076 11.1804 11.1804 11.9548 11.9548 12.4900 12.4900 k = 0.3306 0.3306 0.2167 ( 4434 PWs) bands (ev): -3.9984 -3.9984 -3.4988 -3.4988 0.5484 0.5484 3.2885 3.2885 3.6164 3.6164 4.1571 4.1571 5.1426 5.1426 5.4107 5.4107 6.1364 6.1364 6.2490 6.2490 6.4557 6.4557 7.5247 7.5247 7.5360 7.5360 8.0117 8.0117 11.1280 11.1280 11.1850 11.1850 11.8891 11.8891 12.4491 12.4491 k = 0.3226 0.3226 0.2167 ( 4420 PWs) bands (ev): -4.0352 -4.0352 -3.4952 -3.4952 0.4461 0.4461 3.3428 3.3428 3.6512 3.6512 4.1962 4.1962 5.2000 5.2000 5.3820 5.3820 6.0812 6.0812 6.2778 6.2778 6.5461 6.5461 7.5453 7.5453 7.6478 7.6478 8.0269 8.0269 11.1527 11.1527 11.1942 11.1942 11.8217 11.8217 12.4072 12.4072 k = 0.3145 0.3145 0.2167 ( 4428 PWs) bands (ev): -4.0730 -4.0730 -3.4923 -3.4923 0.3464 0.3464 3.3996 3.3996 3.6892 3.6892 4.2370 4.2370 5.2534 5.2534 5.3563 5.3563 6.0278 6.0278 6.3055 6.3055 6.6354 6.6354 7.5597 7.5597 7.7705 7.7705 8.0427 8.0427 11.1795 11.1795 11.2111 11.2111 11.7523 11.7523 12.3643 12.3643 k = 0.3065 0.3065 0.2167 ( 4428 PWs) bands (ev): -4.1117 -4.1117 -3.4901 -3.4901 0.2491 0.2491 3.4587 3.4587 3.7302 3.7302 4.2795 4.2795 5.2939 5.2939 5.3414 5.3414 5.9783 5.9783 6.3333 6.3333 6.7225 6.7225 7.5736 7.5736 7.8964 7.8964 8.0590 8.0590 11.2042 11.2042 11.2407 11.2407 11.6810 11.6810 12.3204 12.3204 k = 0.2984 0.2984 0.2167 ( 4428 PWs) bands (ev): -4.1511 -4.1511 -3.4886 -3.4886 0.1545 0.1545 3.5202 3.5202 3.7737 3.7737 4.3236 4.3236 5.2925 5.2925 5.3651 5.3651 5.9355 5.9355 6.3617 6.3617 6.8075 6.8075 7.5865 7.5865 8.0222 8.0222 8.0777 8.0777 11.2282 11.2282 11.2821 11.2821 11.6075 11.6075 12.2756 12.2756 k = 0.2903 0.2903 0.2167 ( 4428 PWs) bands (ev): -4.1912 -4.1912 -3.4880 -3.4880 0.0625 0.0625 3.5839 3.5839 3.8190 3.8190 4.3692 4.3692 5.2746 5.2746 5.3998 5.3998 5.9029 5.9029 6.3911 6.3911 6.8907 6.8907 7.5984 7.5984 8.0869 8.0869 8.1585 8.1585 11.2551 11.2551 11.3311 11.3311 11.5323 11.5323 12.2300 12.2300 k = 0.2823 0.2823 0.2167 ( 4432 PWs) bands (ev): -4.2318 -4.2318 -3.4883 -3.4883 -0.0268 -0.0268 3.6500 3.6500 3.8656 3.8656 4.4165 4.4165 5.2568 5.2568 5.4260 5.4260 5.8843 5.8843 6.4214 6.4214 6.9722 6.9722 7.6091 7.6091 8.1048 8.1048 8.2858 8.2858 11.2859 11.2859 11.3837 11.3837 11.4581 11.4581 12.1837 12.1837 k = 0.2742 0.2742 0.2167 ( 4432 PWs) bands (ev): -4.2728 -4.2728 -3.4895 -3.4895 -0.1133 -0.1133 3.7183 3.7183 3.9124 3.9124 4.4652 4.4652 5.2413 5.2413 5.4397 5.4397 5.8829 5.8829 6.4529 6.4529 7.0524 7.0524 7.6185 7.6185 8.1212 8.1212 8.4131 8.4131 11.3163 11.3163 11.3724 11.3724 11.4561 11.4561 12.1368 12.1368 k = 0.2661 0.2661 0.2167 ( 4434 PWs) bands (ev): -4.3141 -4.3141 -3.4917 -3.4917 -0.1970 -0.1970 3.7889 3.7889 3.9586 3.9586 4.5154 4.5154 5.2287 5.2287 5.4414 5.4414 5.8989 5.8989 6.4855 6.4855 7.1314 7.1314 7.6267 7.6267 8.1370 8.1370 8.5383 8.5383 11.2766 11.2766 11.3720 11.3720 11.5198 11.5198 12.0894 12.0894 k = 0.2581 0.2581 0.2167 ( 4430 PWs) bands (ev): -4.3555 -4.3555 -3.4949 -3.4949 -0.2780 -0.2780 3.8616 3.8616 4.0029 4.0029 4.5671 4.5671 5.2194 5.2194 5.4351 5.4351 5.9295 5.9295 6.5194 6.5194 7.2092 7.2092 7.6339 7.6339 8.1522 8.1522 8.6605 8.6605 11.1929 11.1929 11.4133 11.4133 11.5898 11.5898 12.0417 12.0417 k = 0.2500 0.2500 0.2167 ( 4422 PWs) bands (ev): -4.3970 -4.3970 -3.4991 -3.4991 -0.3560 -0.3560 3.9365 3.9365 4.0440 4.0440 4.6201 4.6201 5.2136 5.2136 5.4260 5.4260 5.9705 5.9705 6.5545 6.5545 7.2860 7.2860 7.6403 7.6403 8.1667 8.1667 8.7789 8.7789 11.1038 11.1038 11.4566 11.4566 11.6633 11.6633 11.9938 11.9938 k = 0.2419 0.2419 0.2167 ( 4430 PWs) bands (ev): -4.4384 -4.4384 -3.5043 -3.5043 -0.4312 -0.4312 4.0134 4.0134 4.0804 4.0804 4.6745 4.6745 5.2117 5.2117 5.4189 5.4189 6.0185 6.0185 6.5908 6.5908 7.3615 7.3615 7.6461 7.6461 8.1803 8.1803 8.8928 8.8928 11.0114 11.0114 11.4936 11.4936 11.7386 11.7386 11.9461 11.9461 k = 0.2339 0.2339 0.2167 ( 4422 PWs) bands (ev): -4.4797 -4.4797 -3.5105 -3.5105 -0.5035 -0.5035 4.0907 4.0907 4.1123 4.1123 4.7300 4.7300 5.2138 5.2138 5.4176 5.4176 6.0709 6.0709 6.6283 6.6283 7.4355 7.4355 7.6516 7.6516 8.1928 8.1928 9.0020 9.0020 10.9161 10.9161 11.5117 11.5117 11.8129 11.8129 11.9010 11.9010 k = 0.2258 0.2258 0.2167 ( 4418 PWs) bands (ev): -4.5206 -4.5206 -3.5177 -3.5177 -0.5730 -0.5730 4.1310 4.1310 4.1758 4.1758 4.7866 4.7866 5.2202 5.2202 5.4248 5.4248 6.1260 6.1260 6.6671 6.6671 7.5078 7.5078 7.6572 7.6572 8.2039 8.2039 9.1061 9.1061 10.8180 10.8180 11.4962 11.4962 11.8433 11.8433 11.9005 11.9005 k = 0.2177 0.2177 0.2167 ( 4418 PWs) bands (ev): -4.5612 -4.5612 -3.5259 -3.5259 -0.6395 -0.6395 4.1458 4.1458 4.2585 4.2585 4.8442 4.8442 5.2310 5.2310 5.4424 5.4424 6.1828 6.1828 6.7070 6.7070 7.5778 7.5778 7.6632 7.6632 8.2135 8.2135 9.2050 9.2050 10.7173 10.7173 11.4451 11.4451 11.8030 11.8030 11.9444 11.9444 k = 0.2097 0.2097 0.2167 ( 4420 PWs) bands (ev): -4.6013 -4.6013 -3.5350 -3.5350 -0.7032 -0.7032 4.1514 4.1514 4.3436 4.3436 4.9025 4.9025 5.2460 5.2460 5.4713 5.4713 6.2404 6.2404 6.7481 6.7481 7.6438 7.6438 7.6711 7.6711 8.2211 8.2211 9.2987 9.2987 10.6143 10.6143 11.3718 11.3718 11.7594 11.7594 11.9903 11.9903 k = 0.2016 0.2016 0.2167 ( 4424 PWs) bands (ev): -4.6407 -4.6407 -3.5449 -3.5449 -0.7640 -0.7640 4.1486 4.1486 4.4308 4.4308 4.9615 4.9615 5.2653 5.2653 5.5118 5.5118 6.2984 6.2984 6.7902 6.7902 7.6746 7.6746 7.7118 7.7118 8.2266 8.2266 9.3873 9.3873 10.5091 10.5091 11.2891 11.2891 11.7168 11.7168 12.0464 12.0465 k = 0.1935 0.1935 0.2167 ( 4424 PWs) bands (ev): -4.6794 -4.6794 -3.5557 -3.5557 -0.8220 -0.8220 4.1381 4.1381 4.5199 4.5199 5.0210 5.0210 5.2889 5.2889 5.5631 5.5631 6.3561 6.3561 6.8333 6.8333 7.6840 7.6840 7.7712 7.7712 8.2297 8.2297 9.4710 9.4710 10.4019 10.4019 11.2047 11.2047 11.6758 11.6758 12.1042 12.1042 k = 0.1855 0.1855 0.2167 ( 4424 PWs) bands (ev): -4.7173 -4.7173 -3.5672 -3.5672 -0.8771 -0.8771 4.1211 4.1211 4.6109 4.6109 5.0806 5.0806 5.3168 5.3168 5.6241 5.6241 6.4134 6.4134 6.8772 6.8772 7.6942 7.6942 7.8263 7.8263 8.2301 8.2301 9.5498 9.5498 10.2929 10.2929 11.1227 11.1227 11.6371 11.6371 12.1578 12.1582 k = 0.1774 0.1774 0.2167 ( 4418 PWs) bands (ev): -4.7543 -4.7543 -3.5793 -3.5793 -0.9295 -0.9295 4.0989 4.0989 4.7036 4.7036 5.1402 5.1402 5.3494 5.3494 5.6934 5.6934 6.4699 6.4699 6.9219 6.9219 7.7060 7.7060 7.8758 7.8758 8.2275 8.2275 9.6241 9.6241 10.1826 10.1826 11.0461 11.0461 11.6009 11.6009 12.2066 12.2098 k = 0.1694 0.1694 0.2167 ( 4422 PWs) bands (ev): -4.7903 -4.7903 -3.5919 -3.5919 -0.9791 -0.9791 4.0726 4.0726 4.7981 4.7981 5.1993 5.1993 5.3868 5.3868 5.7694 5.7694 6.5253 6.5253 6.9673 6.9673 7.7198 7.7198 7.9183 7.9183 8.2217 8.2217 9.6940 9.6940 10.0714 10.0714 10.9768 10.9768 11.5678 11.5678 12.1760 12.1761 k = 0.1613 0.1613 0.2167 ( 4434 PWs) bands (ev): -4.8252 -4.8252 -3.6050 -3.6050 -1.0261 -1.0261 4.0435 4.0435 4.8942 4.8942 5.2578 5.2578 5.4294 5.4294 5.8505 5.8505 6.5795 6.5795 7.0130 7.0130 7.7357 7.7357 7.9530 7.9530 8.2125 8.2125 9.7588 9.7588 9.9604 9.9604 10.9167 10.9167 11.5379 11.5379 12.1164 12.1164 k = 0.1532 0.1532 0.2167 ( 4430 PWs) bands (ev): -4.8590 -4.8590 -3.6184 -3.6184 -1.0703 -1.0703 4.0125 4.0125 4.9919 4.9919 5.3154 5.3154 5.4772 5.4772 5.9354 5.9354 6.6323 6.6323 7.0589 7.0589 7.7541 7.7541 7.9788 7.9788 8.1997 8.1997 9.8044 9.8044 9.8644 9.8644 10.8668 10.8668 11.5117 11.5117 12.0545 12.0545 k = 0.1452 0.1452 0.2167 ( 4430 PWs) bands (ev): -4.8915 -4.8915 -3.6320 -3.6320 -1.1119 -1.1119 3.9803 3.9803 5.0911 5.0911 5.3722 5.3722 5.5299 5.5299 6.0225 6.0225 6.6834 6.6834 7.1047 7.1047 7.7748 7.7748 7.9948 7.9948 8.1832 8.1832 9.7233 9.7233 9.8921 9.8921 10.8282 10.8282 11.4891 11.4891 11.9942 11.9942 k = 0.1371 0.1371 0.2167 ( 4430 PWs) bands (ev): -4.9226 -4.9226 -3.6457 -3.6457 -1.1510 -1.1510 3.9477 3.9477 5.1916 5.1916 5.4286 5.4286 5.5870 5.5870 6.1107 6.1107 6.7329 6.7329 7.1502 7.1502 7.7978 7.7978 8.0008 8.0008 8.1629 8.1629 9.6118 9.6118 9.9477 9.9477 10.8013 10.8013 11.4705 11.4705 11.9366 11.9366 k = 0.1290 0.1290 0.2167 ( 4426 PWs) bands (ev): -4.9524 -4.9524 -3.6594 -3.6594 -1.1875 -1.1875 3.9152 3.9152 5.2934 5.2934 5.4851 5.4851 5.6476 5.6476 6.1986 6.1986 6.7807 6.7807 7.1950 7.1950 7.8226 7.8226 7.9970 7.9970 8.1388 8.1388 9.4990 9.4990 10.0034 10.0034 10.7859 10.7859 11.4559 11.4559 11.8820 11.8820 k = 0.1210 0.1210 0.2167 ( 4420 PWs) bands (ev): -4.9807 -4.9807 -3.6730 -3.6730 -1.2216 -1.2216 3.8833 3.8833 5.3964 5.3964 5.5423 5.5423 5.7111 5.7111 6.2850 6.2850 6.8269 6.8269 7.2386 7.2386 7.8474 7.8474 7.9851 7.9851 8.1108 8.1108 9.3867 9.3867 10.0585 10.0585 10.7815 10.7815 11.4452 11.4452 11.8306 11.8306 k = 0.1129 0.1129 0.2167 ( 4428 PWs) bands (ev): -5.0075 -5.0075 -3.6863 -3.6863 -1.2532 -1.2532 3.8523 3.8523 5.5002 5.5002 5.6007 5.6007 5.7768 5.7768 6.3687 6.3687 6.8714 6.8714 7.2805 7.2805 7.8665 7.8665 7.9713 7.9713 8.0790 8.0790 9.2757 9.2757 10.1134 10.1134 10.7872 10.7872 11.4383 11.4383 11.7824 11.7824 k = 0.1048 0.1048 0.2167 ( 4424 PWs) bands (ev): -5.0327 -5.0327 -3.6993 -3.6993 -1.2824 -1.2824 3.8225 3.8225 5.6045 5.6045 5.6607 5.6607 5.8439 5.8439 6.4485 6.4485 6.9146 6.9146 7.3200 7.3200 7.8651 7.8651 7.9708 7.9708 8.0439 8.0439 9.1668 9.1668 10.1683 10.1683 10.8018 10.8018 11.4349 11.4349 11.7375 11.7375 k = 0.0968 0.0968 0.2167 ( 4420 PWs) bands (ev): -5.0562 -5.0562 -3.7117 -3.7117 -1.3093 -1.3093 3.7942 3.7942 5.7054 5.7054 5.7261 5.7261 5.9119 5.9119 6.5231 6.5231 6.9565 6.9565 7.3563 7.3563 7.8355 7.8355 7.9875 7.9875 8.0100 8.0100 9.0611 9.0611 10.2234 10.2234 10.8240 10.8240 11.4348 11.4348 11.6955 11.6955 k = 0.0887 0.0887 0.2167 ( 4420 PWs) bands (ev): -5.0781 -5.0781 -3.7236 -3.7236 -1.3338 -1.3338 3.7677 3.7677 5.7788 5.7788 5.8206 5.8206 5.9805 5.9805 6.5918 6.5918 6.9973 6.9973 7.3882 7.3882 7.7890 7.7890 7.9598 7.9598 8.0291 8.0291 8.9596 8.9596 10.2785 10.2785 10.8527 10.8527 11.4375 11.4375 11.6554 11.6554 k = 0.0806 0.0806 0.2167 ( 4416 PWs) bands (ev): -5.0982 -5.0982 -3.7348 -3.7348 -1.3561 -1.3561 3.7430 3.7430 5.8426 5.8426 5.9259 5.9259 6.0491 6.0491 6.6536 6.6536 7.0370 7.0370 7.4144 7.4144 7.7332 7.7332 7.9165 7.9165 8.0659 8.0659 8.8639 8.8639 10.3331 10.3331 10.8869 10.8869 11.4422 11.4422 11.6095 11.6095 k = 0.0726 0.0726 0.2167 ( 4416 PWs) bands (ev): -5.1165 -5.1165 -3.7453 -3.7453 -1.3762 -1.3762 3.7202 3.7202 5.9061 5.9061 6.0318 6.0318 6.1174 6.1174 6.7080 6.7080 7.0753 7.0753 7.4330 7.4330 7.6719 7.6719 7.8710 7.8710 8.1043 8.1043 8.7757 8.7757 10.3865 10.3865 10.9258 10.9258 11.4475 11.4475 11.5319 11.5319 k = 0.0645 0.0645 0.2167 ( 4426 PWs) bands (ev): -5.1330 -5.1330 -3.7549 -3.7549 -1.3941 -1.3941 3.6997 3.6997 5.9692 5.9692 6.1371 6.1371 6.1851 6.1851 6.7551 6.7551 7.1119 7.1119 7.4410 7.4410 7.6085 7.6085 7.8248 7.8248 8.1417 8.1417 8.6974 8.6974 10.4376 10.4376 10.9688 10.9688 11.4336 11.4336 11.4683 11.4683 k = 0.0565 0.0565 0.2167 ( 4424 PWs) bands (ev): -5.1476 -5.1476 -3.7635 -3.7635 -1.4098 -1.4098 3.6813 3.6813 6.0313 6.0313 6.2376 6.2376 6.2552 6.2552 6.7951 6.7951 7.1462 7.1462 7.4340 7.4340 7.5474 7.5474 7.7788 7.7788 8.1757 8.1757 8.6317 8.6317 10.4855 10.4855 11.0157 11.0157 11.3618 11.3618 11.4679 11.4679 k = 0.0484 0.0484 0.2167 ( 4428 PWs) bands (ev): -5.1603 -5.1603 -3.7712 -3.7712 -1.4233 -1.4233 3.6652 3.6652 6.0912 6.0912 6.3109 6.3109 6.3487 6.3487 6.8284 6.8284 7.1773 7.1773 7.4053 7.4053 7.4957 7.4957 7.7341 7.7341 8.2039 8.2039 8.5812 8.5812 10.5291 10.5291 11.0660 11.0660 11.2915 11.2915 11.4695 11.4695 k = 0.0403 0.0403 0.2167 ( 4428 PWs) bands (ev): -5.1712 -5.1712 -3.7777 -3.7777 -1.4347 -1.4347 3.6516 3.6516 6.1474 6.1474 6.3725 6.3725 6.4480 6.4480 6.8557 6.8557 7.2044 7.2044 7.3557 7.3557 7.4542 7.4542 7.6921 7.6921 8.2243 8.2243 8.5475 8.5475 10.5673 10.5673 11.1192 11.1192 11.2299 11.2299 11.4583 11.4583 k = 0.0323 0.0323 0.2167 ( 4434 PWs) bands (ev): -5.1801 -5.1801 -3.7832 -3.7832 -1.4441 -1.4441 3.6403 3.6403 6.1982 6.1982 6.4292 6.4292 6.5433 6.5433 6.8777 6.8777 7.2255 7.2255 7.2994 7.2994 7.4132 7.4132 7.6543 7.6543 8.2364 8.2364 8.5297 8.5297 10.5995 10.5995 11.1665 11.1665 11.1866 11.1866 11.4377 11.4377 k = 0.0242 0.0242 0.2167 ( 4432 PWs) bands (ev): -5.1870 -5.1870 -3.7875 -3.7875 -1.4513 -1.4513 3.6315 3.6315 6.2412 6.2412 6.4796 6.4796 6.6310 6.6310 6.8948 6.8948 7.2249 7.2249 7.2617 7.2617 7.3689 7.3689 7.6223 7.6223 8.2419 8.2419 8.5239 8.5239 10.6249 10.6249 11.1340 11.1340 11.2355 11.2355 11.4169 11.4169 k = 0.0161 0.0161 0.2167 ( 4432 PWs) bands (ev): -5.1920 -5.1920 -3.7905 -3.7905 -1.4565 -1.4565 3.6252 3.6252 6.2742 6.2742 6.5208 6.5208 6.7058 6.7058 6.9074 6.9074 7.1857 7.1857 7.2663 7.2663 7.3246 7.3246 7.5979 7.5979 8.2438 8.2438 8.5246 8.5246 10.6433 10.6433 11.1042 11.1042 11.2930 11.2930 11.4000 11.4000 k = 0.0081 0.0081 0.2167 ( 4436 PWs) bands (ev): -5.1949 -5.1949 -3.7924 -3.7924 -1.4595 -1.4595 3.6214 3.6214 6.2950 6.2950 6.5486 6.5486 6.7589 6.7589 6.9154 6.9154 7.1539 7.1539 7.2731 7.2731 7.2895 7.2895 7.5825 7.5825 8.2442 8.2442 8.5270 8.5270 10.6545 10.6545 11.0860 11.0860 11.3460 11.3460 11.3889 11.3889 k = 0.0000 0.0000 0.2167 ( 4436 PWs) bands (ev): -5.1959 -5.1959 -3.7930 -3.7930 -1.4606 -1.4606 3.6201 3.6201 6.3021 6.3021 6.5585 6.5585 6.7786 6.7786 6.9182 6.9182 7.1422 7.1422 7.2746 7.2746 7.2766 7.2766 7.5772 7.5772 8.2442 8.2442 8.5281 8.5281 10.6582 10.6582 11.0799 11.0799 11.3752 11.3752 11.3838 11.3838 k = 0.0000 0.5000-0.0000 ( 4460 PWs) bands (ev): -3.8424 -3.8424 -3.8424 -3.8424 0.8782 0.8782 0.8782 0.8782 3.5410 3.5410 3.5410 3.5410 6.4475 6.4475 6.4475 6.4475 6.7616 6.7616 6.7616 6.7616 7.9626 7.9626 7.9626 7.9626 9.2587 9.2587 9.2587 9.2587 10.5433 10.5433 10.5433 10.5433 12.2320 12.2320 12.2320 12.2320 k = 0.0000 0.5000 0.0114 ( 4456 PWs) bands (ev): -3.8424 -3.8424 -3.8424 -3.8424 0.8775 0.8775 0.8775 0.8775 3.5435 3.5435 3.5435 3.5435 6.4470 6.4470 6.4470 6.4470 6.7565 6.7565 6.7565 6.7565 7.9655 7.9655 7.9655 7.9655 9.2601 9.2601 9.2601 9.2601 10.5434 10.5434 10.5434 10.5434 12.2355 12.2355 12.2355 12.2355 k = 0.0000 0.5000 0.0228 ( 4456 PWs) bands (ev): -3.8423 -3.8423 -3.8423 -3.8423 0.8755 0.8755 0.8755 0.8755 3.5507 3.5507 3.5507 3.5507 6.4455 6.4455 6.4455 6.4455 6.7416 6.7416 6.7416 6.7416 7.9741 7.9741 7.9741 7.9741 9.2640 9.2640 9.2640 9.2640 10.5437 10.5437 10.5437 10.5437 12.2458 12.2458 12.2458 12.2458 k = 0.0000 0.5000 0.0342 ( 4452 PWs) bands (ev): -3.8421 -3.8421 -3.8421 -3.8421 0.8722 0.8722 0.8722 0.8722 3.5627 3.5627 3.5627 3.5627 6.4429 6.4429 6.4429 6.4429 6.7177 6.7177 6.7177 6.7177 7.9876 7.9876 7.9876 7.9876 9.2705 9.2705 9.2705 9.2705 10.5445 10.5445 10.5445 10.5445 12.2625 12.2625 12.2625 12.2625 k = 0.0000 0.5000 0.0456 ( 4434 PWs) bands (ev): -3.8420 -3.8420 -3.8420 -3.8420 0.8676 0.8676 0.8676 0.8676 3.5791 3.5791 3.5791 3.5791 6.4389 6.4389 6.4389 6.4389 6.6863 6.6863 6.6863 6.6863 8.0051 8.0051 8.0051 8.0051 9.2795 9.2795 9.2795 9.2795 10.5458 10.5458 10.5458 10.5458 12.2844 12.2844 12.2844 12.2844 k = 0.0000 0.5000 0.0570 ( 4434 PWs) bands (ev): -3.8417 -3.8417 -3.8417 -3.8417 0.8621 0.8621 0.8621 0.8621 3.5996 3.5996 3.5996 3.5996 6.4328 6.4328 6.4328 6.4328 6.6495 6.6495 6.6495 6.6495 8.0256 8.0256 8.0256 8.0256 9.2907 9.2907 9.2907 9.2907 10.5479 10.5479 10.5479 10.5479 12.3098 12.3098 12.3098 12.3098 k = 0.0000 0.5000 0.0684 ( 4430 PWs) bands (ev): -3.8415 -3.8415 -3.8415 -3.8415 0.8557 0.8557 0.8557 0.8557 3.6239 3.6239 3.6239 3.6239 6.4236 6.4236 6.4236 6.4236 6.6098 6.6098 6.6098 6.6098 8.0478 8.0478 8.0478 8.0478 9.3039 9.3039 9.3039 9.3039 10.5510 10.5510 10.5510 10.5510 12.3312 12.3312 12.3312 12.3312 k = 0.0000 0.5000 0.0799 ( 4434 PWs) bands (ev): -3.8412 -3.8412 -3.8412 -3.8412 0.8486 0.8486 0.8486 0.8486 3.6513 3.6513 3.6513 3.6513 6.4093 6.4093 6.4093 6.4093 6.5708 6.5708 6.5708 6.5708 8.0708 8.0708 8.0708 8.0708 9.3189 9.3189 9.3189 9.3189 10.5552 10.5552 10.5552 10.5552 12.2991 12.2991 12.2991 12.2991 k = 0.0000 0.5000 0.0913 ( 4438 PWs) bands (ev): -3.8409 -3.8409 -3.8409 -3.8409 0.8411 0.8411 0.8411 0.8411 3.6814 3.6814 3.6814 3.6814 6.3870 6.3870 6.3870 6.3870 6.5368 6.5368 6.5368 6.5368 8.0938 8.0938 8.0938 8.0938 9.3353 9.3353 9.3353 9.3353 10.5605 10.5605 10.5605 10.5605 12.2335 12.2335 12.2335 12.2335 k = 0.0000 0.5000 0.1027 ( 4438 PWs) bands (ev): -3.8405 -3.8405 -3.8405 -3.8405 0.8333 0.8333 0.8333 0.8333 3.7134 3.7134 3.7134 3.7134 6.3547 6.3547 6.3547 6.3547 6.5113 6.5113 6.5113 6.5113 8.1160 8.1160 8.1160 8.1160 9.3528 9.3528 9.3528 9.3528 10.5671 10.5671 10.5671 10.5671 12.1662 12.1662 12.1662 12.1662 k = 0.0000 0.5000 0.1141 ( 4424 PWs) bands (ev): -3.8402 -3.8402 -3.8402 -3.8402 0.8255 0.8255 0.8255 0.8255 3.7465 3.7465 3.7465 3.7465 6.3138 6.3138 6.3138 6.3138 6.4941 6.4941 6.4941 6.4941 8.1369 8.1369 8.1369 8.1369 9.3709 9.3709 9.3709 9.3709 10.5747 10.5747 10.5747 10.5747 12.1009 12.1009 12.1009 12.1009 k = 0.0000 0.5000 0.1255 ( 4416 PWs) bands (ev): -3.8399 -3.8399 -3.8399 -3.8399 0.8179 0.8179 0.8179 0.8179 3.7801 3.7801 3.7801 3.7801 6.2683 6.2683 6.2683 6.2683 6.4829 6.4829 6.4829 6.4829 8.1561 8.1561 8.1561 8.1561 9.3891 9.3891 9.3891 9.3891 10.5831 10.5831 10.5831 10.5831 12.0391 12.0391 12.0391 12.0391 k = 0.0000 0.5000 0.1369 ( 4428 PWs) bands (ev): -3.8396 -3.8396 -3.8396 -3.8396 0.8107 0.8107 0.8107 0.8107 3.8131 3.8131 3.8131 3.8131 6.2216 6.2216 6.2216 6.2216 6.4752 6.4752 6.4752 6.4752 8.1733 8.1733 8.1733 8.1733 9.4070 9.4070 9.4070 9.4070 10.5921 10.5921 10.5921 10.5921 11.9820 11.9820 11.9820 11.9820 k = 0.0000 0.5000 0.1483 ( 4440 PWs) bands (ev): -3.8393 -3.8393 -3.8393 -3.8393 0.8040 0.8040 0.8040 0.8040 3.8446 3.8446 3.8446 3.8446 6.1765 6.1765 6.1765 6.1765 6.4697 6.4697 6.4697 6.4697 8.1883 8.1883 8.1883 8.1883 9.4240 9.4240 9.4240 9.4240 10.6012 10.6012 10.6012 10.6012 11.9305 11.9305 11.9305 11.9305 k = 0.0000 0.5000 0.1597 ( 4424 PWs) bands (ev): -3.8390 -3.8390 -3.8390 -3.8390 0.7981 0.7981 0.7981 0.7981 3.8736 3.8736 3.8736 3.8736 6.1350 6.1350 6.1350 6.1350 6.4656 6.4656 6.4656 6.4656 8.2011 8.2011 8.2011 8.2011 9.4395 9.4395 9.4395 9.4395 10.6099 10.6099 10.6099 10.6099 11.8854 11.8854 11.8854 11.8854 k = 0.0000 0.5000 0.1711 ( 4424 PWs) bands (ev): -3.8388 -3.8388 -3.8388 -3.8388 0.7930 0.7930 0.7930 0.7930 3.8991 3.8991 3.8991 3.8991 6.0988 6.0988 6.0988 6.0988 6.4625 6.4625 6.4625 6.4625 8.2115 8.2115 8.2115 8.2115 9.4532 9.4532 9.4532 9.4532 10.6180 10.6180 10.6180 10.6180 11.8474 11.8474 11.8474 11.8474 k = 0.0000 0.5000 0.1825 ( 4436 PWs) bands (ev): -3.8386 -3.8386 -3.8386 -3.8386 0.7890 0.7890 0.7890 0.7890 3.9202 3.9202 3.9202 3.9202 6.0691 6.0691 6.0691 6.0691 6.4603 6.4603 6.4603 6.4603 8.2196 8.2196 8.2196 8.2196 9.4643 9.4643 9.4643 9.4643 10.6247 10.6247 10.6247 10.6247 11.8171 11.8171 11.8171 11.8171 k = 0.0000 0.5000 0.1939 ( 4442 PWs) bands (ev): -3.8385 -3.8385 -3.8385 -3.8385 0.7860 0.7860 0.7860 0.7860 3.9359 3.9359 3.9359 3.9359 6.0470 6.0470 6.0470 6.0470 6.4588 6.4588 6.4588 6.4588 8.2254 8.2254 8.2254 8.2254 9.4727 9.4727 9.4727 9.4727 10.6299 10.6299 10.6299 10.6299 11.7951 11.7951 11.7951 11.7951 k = 0.0000 0.5000 0.2053 ( 4436 PWs) bands (ev): -3.8384 -3.8384 -3.8384 -3.8384 0.7842 0.7842 0.7842 0.7842 3.9456 3.9456 3.9456 3.9456 6.0335 6.0335 6.0335 6.0335 6.4579 6.4579 6.4579 6.4579 8.2288 8.2288 8.2288 8.2288 9.4778 9.4778 9.4778 9.4778 10.6332 10.6332 10.6332 10.6332 11.7817 11.7817 11.7817 11.7817 k = 0.0000 0.5000 0.2167 ( 4432 PWs) bands (ev): -3.8384 -3.8384 -3.8384 -3.8384 0.7836 0.7836 0.7836 0.7836 3.9489 3.9489 3.9489 3.9489 6.0289 6.0289 6.0289 6.0289 6.4576 6.4576 6.4576 6.4576 8.2300 8.2300 8.2300 8.2300 9.4795 9.4795 9.4795 9.4795 10.6343 10.6343 10.6343 10.6343 11.7772 11.7772 11.7772 11.7772 k = 0.5000 0.5000-0.0000 ( 4412 PWs) bands (ev): -3.5875 -3.5875 -3.5875 -3.5875 2.7136 2.7136 2.7136 2.7136 3.7623 3.7623 3.7623 3.7623 4.2535 4.2535 4.2535 4.2535 5.7886 5.7886 5.7886 5.7886 6.0838 6.0838 6.0838 6.0838 7.8335 7.8335 7.8335 7.8335 12.8183 12.8183 12.8183 12.8183 12.9667 12.9667 12.9667 12.9667 k = 0.5000 0.5000 0.0114 ( 4404 PWs) bands (ev): -3.5875 -3.5875 -3.5875 -3.5875 2.7136 2.7136 2.7136 2.7136 3.7621 3.7621 3.7621 3.7621 4.2510 4.2510 4.2510 4.2510 5.7927 5.7927 5.7927 5.7927 6.0844 6.0844 6.0844 6.0844 7.8335 7.8335 7.8335 7.8335 12.7641 12.7641 12.7641 12.7641 12.9729 12.9729 12.9729 12.9729 k = 0.5000 0.5000 0.0228 ( 4408 PWs) bands (ev): -3.5874 -3.5874 -3.5874 -3.5874 2.7138 2.7138 2.7138 2.7138 3.7617 3.7617 3.7617 3.7617 4.2436 4.2436 4.2436 4.2436 5.8048 5.8048 5.8048 5.8048 6.0862 6.0862 6.0862 6.0862 7.8338 7.8338 7.8338 7.8338 12.6537 12.6537 12.6537 12.6537 12.9771 12.9771 12.9771 12.9771 k = 0.5000 0.5000 0.0342 ( 4416 PWs) bands (ev): -3.5873 -3.5873 -3.5873 -3.5873 2.7142 2.7142 2.7142 2.7142 3.7610 3.7610 3.7610 3.7610 4.2316 4.2316 4.2316 4.2316 5.8241 5.8241 5.8241 5.8241 6.0895 6.0895 6.0895 6.0895 7.8341 7.8341 7.8341 7.8341 12.5258 12.5258 12.5258 12.5258 12.9787 12.9787 12.9787 12.9787 k = 0.5000 0.5000 0.0456 ( 4420 PWs) bands (ev): -3.5872 -3.5872 -3.5872 -3.5872 2.7146 2.7146 2.7146 2.7146 3.7601 3.7601 3.7601 3.7601 4.2158 4.2158 4.2158 4.2158 5.8493 5.8493 5.8493 5.8493 6.0948 6.0948 6.0948 6.0948 7.8346 7.8346 7.8346 7.8346 12.3910 12.3910 12.3910 12.3910 12.9793 12.9793 12.9793 12.9793 k = 0.5000 0.5000 0.0570 ( 4420 PWs) bands (ev): -3.5870 -3.5870 -3.5870 -3.5870 2.7152 2.7152 2.7152 2.7152 3.7590 3.7590 3.7590 3.7590 4.1969 4.1969 4.1969 4.1969 5.8786 5.8786 5.8786 5.8786 6.1028 6.1028 6.1028 6.1028 7.8352 7.8352 7.8352 7.8352 12.2535 12.2535 12.2535 12.2535 12.9796 12.9796 12.9796 12.9796 k = 0.5000 0.5000 0.0684 ( 4420 PWs) bands (ev): -3.5868 -3.5868 -3.5868 -3.5868 2.7158 2.7158 2.7158 2.7158 3.7576 3.7576 3.7576 3.7576 4.1757 4.1757 4.1757 4.1757 5.9095 5.9095 5.9095 5.9095 6.1150 6.1150 6.1150 6.1150 7.8359 7.8359 7.8359 7.8359 12.1161 12.1161 12.1161 12.1161 12.9797 12.9797 12.9797 12.9797 k = 0.5000 0.5000 0.0799 ( 4420 PWs) bands (ev): -3.5866 -3.5866 -3.5866 -3.5866 2.7166 2.7166 2.7166 2.7166 3.7561 3.7561 3.7561 3.7561 4.1531 4.1531 4.1531 4.1531 5.9390 5.9390 5.9390 5.9390 6.1329 6.1329 6.1329 6.1329 7.8366 7.8366 7.8366 7.8366 11.9806 11.9806 11.9806 11.9806 12.9798 12.9798 12.9798 12.9798 k = 0.5000 0.5000 0.0913 ( 4424 PWs) bands (ev): -3.5864 -3.5864 -3.5864 -3.5864 2.7173 2.7173 2.7173 2.7173 3.7544 3.7544 3.7544 3.7544 4.1297 4.1297 4.1297 4.1297 5.9644 5.9644 5.9644 5.9644 6.1582 6.1582 6.1582 6.1582 7.8374 7.8374 7.8374 7.8374 11.8488 11.8488 11.8488 11.8488 12.9798 12.9798 12.9798 12.9798 k = 0.5000 0.5000 0.1027 ( 4424 PWs) bands (ev): -3.5862 -3.5862 -3.5862 -3.5862 2.7182 2.7182 2.7182 2.7182 3.7527 3.7527 3.7527 3.7527 4.1064 4.1064 4.1064 4.1064 5.9839 5.9839 5.9839 5.9839 6.1910 6.1910 6.1910 6.1910 7.8383 7.8383 7.8383 7.8383 11.7221 11.7221 11.7221 11.7221 12.9798 12.9798 12.9798 12.9798 k = 0.5000 0.5000 0.1141 ( 4432 PWs) bands (ev): -3.5859 -3.5859 -3.5859 -3.5859 2.7190 2.7190 2.7190 2.7190 3.7508 3.7508 3.7508 3.7508 4.0837 4.0837 4.0837 4.0837 5.9980 5.9980 5.9980 5.9980 6.2299 6.2299 6.2299 6.2299 7.8392 7.8392 7.8392 7.8392 11.6020 11.6020 11.6020 11.6020 12.9798 12.9798 12.9798 12.9798 k = 0.5000 0.5000 0.1255 ( 4432 PWs) bands (ev): -3.5857 -3.5857 -3.5857 -3.5857 2.7198 2.7198 2.7198 2.7198 3.7490 3.7490 3.7490 3.7490 4.0621 4.0621 4.0621 4.0621 6.0078 6.0078 6.0078 6.0078 6.2723 6.2723 6.2723 6.2723 7.8400 7.8400 7.8400 7.8400 11.4897 11.4897 11.4897 11.4897 12.9797 12.9797 12.9797 12.9797 k = 0.5000 0.5000 0.1369 ( 4436 PWs) bands (ev): -3.5855 -3.5855 -3.5855 -3.5855 2.7206 2.7206 2.7206 2.7206 3.7472 3.7472 3.7472 3.7472 4.0423 4.0423 4.0423 4.0423 6.0146 6.0146 6.0146 6.0146 6.3155 6.3155 6.3155 6.3155 7.8409 7.8409 7.8409 7.8409 11.3867 11.3867 11.3867 11.3867 12.9797 12.9797 12.9797 12.9797 k = 0.5000 0.5000 0.1483 ( 4436 PWs) bands (ev): -3.5853 -3.5853 -3.5853 -3.5853 2.7214 2.7214 2.7214 2.7214 3.7454 3.7454 3.7454 3.7454 4.0244 4.0244 4.0244 4.0244 6.0194 6.0194 6.0194 6.0194 6.3573 6.3573 6.3573 6.3573 7.8416 7.8416 7.8416 7.8416 11.2942 11.2942 11.2942 11.2942 12.9797 12.9797 12.9797 12.9797 k = 0.5000 0.5000 0.1597 ( 4436 PWs) bands (ev): -3.5851 -3.5851 -3.5851 -3.5851 2.7220 2.7220 2.7220 2.7220 3.7438 3.7438 3.7438 3.7438 4.0088 4.0088 4.0088 4.0088 6.0228 6.0228 6.0228 6.0228 6.3959 6.3959 6.3959 6.3959 7.8423 7.8423 7.8423 7.8423 11.2134 11.2134 11.2134 11.2134 12.9796 12.9796 12.9796 12.9796 k = 0.5000 0.5000 0.1711 ( 4440 PWs) bands (ev): -3.5849 -3.5849 -3.5849 -3.5849 2.7226 2.7226 2.7226 2.7226 3.7424 3.7424 3.7424 3.7424 3.9958 3.9958 3.9958 3.9958 6.0253 6.0253 6.0253 6.0253 6.4296 6.4296 6.4296 6.4296 7.8429 7.8429 7.8429 7.8429 11.1454 11.1454 11.1454 11.1454 12.9796 12.9796 12.9796 12.9796 k = 0.5000 0.5000 0.1825 ( 4424 PWs) bands (ev): -3.5848 -3.5848 -3.5848 -3.5848 2.7231 2.7231 2.7231 2.7231 3.7413 3.7413 3.7413 3.7413 3.9855 3.9855 3.9855 3.9855 6.0270 6.0270 6.0270 6.0270 6.4573 6.4573 6.4573 6.4573 7.8434 7.8434 7.8434 7.8434 11.0913 11.0913 11.0913 11.0913 12.9795 12.9795 12.9795 12.9795 k = 0.5000 0.5000 0.1939 ( 4424 PWs) bands (ev): -3.5847 -3.5847 -3.5847 -3.5847 2.7234 2.7234 2.7234 2.7234 3.7404 3.7404 3.7404 3.7404 3.9781 3.9781 3.9781 3.9781 6.0282 6.0282 6.0282 6.0282 6.4779 6.4779 6.4779 6.4779 7.8437 7.8437 7.8437 7.8437 11.0520 11.0520 11.0520 11.0520 12.9795 12.9795 12.9795 12.9795 k = 0.5000 0.5000 0.2053 ( 4408 PWs) bands (ev): -3.5846 -3.5846 -3.5846 -3.5846 2.7236 2.7236 2.7236 2.7236 3.7399 3.7399 3.7399 3.7399 3.9736 3.9736 3.9736 3.9736 6.0288 6.0288 6.0288 6.0288 6.4905 6.4905 6.4905 6.4905 7.8439 7.8439 7.8439 7.8439 11.0282 11.0282 11.0282 11.0282 12.9795 12.9795 12.9795 12.9795 k = 0.5000 0.5000 0.2167 ( 4392 PWs) bands (ev): -3.5846 -3.5846 -3.5846 -3.5846 2.7237 2.7237 2.7237 2.7237 3.7397 3.7397 3.7397 3.7397 3.9721 3.9721 3.9721 3.9721 6.0290 6.0290 6.0290 6.0290 6.4948 6.4948 6.4948 6.4948 7.8440 7.8440 7.8440 7.8440 11.0202 11.0202 11.0202 11.0202 12.9795 12.9795 12.9795 12.9795 Writing output data file ZrSiSe.save init_run : 0.15s CPU 0.30s WALL ( 1 calls) electrons : 170.80s CPU 173.98s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 170.79s CPU 173.97s 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 : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 366 calls) cegterg : 159.79s CPU 162.36s WALL ( 1009 calls) Called by sum_band: Called by *egterg: h_psi : 68.13s CPU 69.34s WALL ( 17877 calls) s_psi : 9.22s CPU 9.60s WALL ( 17877 calls) g_psi : 0.37s CPU 0.30s WALL ( 16502 calls) cdiaghg : 72.18s CPU 73.33s WALL ( 16868 calls) cegterg:over : 6.14s CPU 6.11s WALL ( 16502 calls) cegterg:upda : 5.64s CPU 5.88s WALL ( 16502 calls) cegterg:last : 2.68s CPU 2.74s WALL ( 2193 calls) cdiaghg:chol : 4.14s CPU 3.96s WALL ( 16868 calls) cdiaghg:inve : 1.80s CPU 1.96s WALL ( 16868 calls) cdiaghg:para : 4.21s CPU 4.23s WALL ( 33736 calls) Called by h_psi: h_psi:vloc : 55.16s CPU 56.12s WALL ( 17877 calls) h_psi:vnl : 12.72s CPU 12.95s WALL ( 17877 calls) add_vuspsi : 6.06s CPU 6.18s WALL ( 17877 calls) General routines calbec : 6.59s CPU 6.73s WALL ( 17877 calls) fft : 0.00s CPU 0.01s WALL ( 15 calls) fftw : 52.10s CPU 52.89s WALL ( 1006012 calls) davcio : 0.10s CPU 0.17s WALL ( 732 calls) Parallel routines fft_scatter : 27.56s CPU 28.02s WALL ( 1006027 calls) PWSCF : 3m 4.02s CPU 3m25.69s WALL This run was terminated on: 21:17:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. 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