Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:58:21 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: ./ZrO2.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 32 20 6 1216 588 98 Max 33 21 7 1223 598 103 Sum 1185 725 221 43959 21311 3589 bravais-lattice index = 14 lattice parameter (alat) = 6.7616 a.u. unit-cell volume = 446.0101 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.761629 celldm(2)= 1.000000 celldm(3)= 1.442749 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.442749 ) 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 0.693121 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) O 6.00 15.99940 O( 1.00) 16 Sym. Ops., with inversion, found (14 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7213745 ) 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 ) ( 0.5000000 ) 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 ) ( 0.7213745 ) 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 ) ( 0.5000000 ) 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 ) ( 0.7213745 ) 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 ) ( 0.5000000 ) 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 ) ( 0.7213745 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7213745 ) 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 ) ( 0.5000000 ) 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 ) ( 0.7213745 ) 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 ) ( 0.5000000 ) 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 ) ( 0.7213745 ) 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 ) ( 0.5000000 ) 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 ) ( 0.7213745 ) 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= 404 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024752 k( 2) = ( 0.0000000 0.0113636 -0.0000000), wk = 0.0024752 k( 3) = ( 0.0000000 0.0227273 -0.0000000), wk = 0.0024752 k( 4) = ( 0.0000000 0.0340909 -0.0000000), wk = 0.0024752 k( 5) = ( 0.0000000 0.0454546 -0.0000000), wk = 0.0024752 k( 6) = ( 0.0000000 0.0568182 -0.0000000), wk = 0.0024752 k( 7) = ( 0.0000000 0.0681818 -0.0000000), wk = 0.0024752 k( 8) = ( 0.0000000 0.0795455 -0.0000000), wk = 0.0024752 k( 9) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0024752 k( 10) = ( 0.0000000 0.1022727 -0.0000000), wk = 0.0024752 k( 11) = ( 0.0000000 0.1136364 -0.0000000), wk = 0.0024752 k( 12) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0024752 k( 13) = ( 0.0000000 0.1363636 -0.0000000), wk = 0.0024752 k( 14) = ( 0.0000000 0.1477273 -0.0000000), wk = 0.0024752 k( 15) = ( 0.0000000 0.1590909 -0.0000000), wk = 0.0024752 k( 16) = ( 0.0000000 0.1704546 -0.0000000), wk = 0.0024752 k( 17) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0024752 k( 18) = ( 0.0000000 0.1931818 -0.0000000), wk = 0.0024752 k( 19) = ( 0.0000000 0.2045454 -0.0000000), wk = 0.0024752 k( 20) = ( 0.0000000 0.2159091 -0.0000000), wk = 0.0024752 k( 21) = ( 0.0000000 0.2272727 -0.0000000), wk = 0.0024752 k( 22) = ( 0.0000000 0.2386364 -0.0000000), wk = 0.0024752 k( 23) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0024752 k( 24) = ( 0.0000000 0.2613636 -0.0000000), wk = 0.0024752 k( 25) = ( 0.0000000 0.2727273 -0.0000000), wk = 0.0024752 k( 26) = ( 0.0000000 0.2840909 -0.0000000), wk = 0.0024752 k( 27) = ( 0.0000000 0.2954545 -0.0000000), wk = 0.0024752 k( 28) = ( 0.0000000 0.3068182 -0.0000000), wk = 0.0024752 k( 29) = ( 0.0000000 0.3181818 -0.0000000), wk = 0.0024752 k( 30) = ( 0.0000000 0.3295455 -0.0000000), wk = 0.0024752 k( 31) = ( 0.0000000 0.3409091 -0.0000000), wk = 0.0024752 k( 32) = ( 0.0000000 0.3522727 -0.0000000), wk = 0.0024752 k( 33) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0024752 k( 34) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0024752 k( 35) = ( 0.0000000 0.3863636 -0.0000000), wk = 0.0024752 k( 36) = ( 0.0000000 0.3977273 -0.0000000), wk = 0.0024752 k( 37) = ( 0.0000000 0.4090909 -0.0000000), wk = 0.0024752 k( 38) = ( 0.0000000 0.4204545 -0.0000000), wk = 0.0024752 k( 39) = ( 0.0000000 0.4318182 -0.0000000), wk = 0.0024752 k( 40) = ( 0.0000000 0.4431818 -0.0000000), wk = 0.0024752 k( 41) = ( 0.0000000 0.4545455 -0.0000000), wk = 0.0024752 k( 42) = ( 0.0000000 0.4659091 -0.0000000), wk = 0.0024752 k( 43) = ( 0.0000000 0.4772727 -0.0000000), wk = 0.0024752 k( 44) = ( 0.0000000 0.4886364 -0.0000000), wk = 0.0024752 k( 45) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024752 k( 46) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024752 k( 47) = ( 0.0113636 0.5000000 -0.0000000), wk = 0.0024752 k( 48) = ( 0.0227273 0.5000000 -0.0000000), wk = 0.0024752 k( 49) = ( 0.0340909 0.5000000 -0.0000000), wk = 0.0024752 k( 50) = ( 0.0454546 0.5000000 -0.0000000), wk = 0.0024752 k( 51) = ( 0.0568182 0.5000000 -0.0000000), wk = 0.0024752 k( 52) = ( 0.0681818 0.5000000 -0.0000000), wk = 0.0024752 k( 53) = ( 0.0795455 0.5000000 -0.0000000), wk = 0.0024752 k( 54) = ( 0.0909091 0.5000000 -0.0000000), wk = 0.0024752 k( 55) = ( 0.1022727 0.5000000 -0.0000000), wk = 0.0024752 k( 56) = ( 0.1136364 0.5000000 -0.0000000), wk = 0.0024752 k( 57) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0024752 k( 58) = ( 0.1363636 0.5000000 -0.0000000), wk = 0.0024752 k( 59) = ( 0.1477273 0.5000000 -0.0000000), wk = 0.0024752 k( 60) = ( 0.1590909 0.5000000 -0.0000000), wk = 0.0024752 k( 61) = ( 0.1704546 0.5000000 -0.0000000), wk = 0.0024752 k( 62) = ( 0.1818182 0.5000000 -0.0000000), wk = 0.0024752 k( 63) = ( 0.1931818 0.5000000 -0.0000000), wk = 0.0024752 k( 64) = ( 0.2045454 0.5000000 -0.0000000), wk = 0.0024752 k( 65) = ( 0.2159091 0.5000000 -0.0000000), wk = 0.0024752 k( 66) = ( 0.2272727 0.5000000 -0.0000000), wk = 0.0024752 k( 67) = ( 0.2386364 0.5000000 -0.0000000), wk = 0.0024752 k( 68) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0024752 k( 69) = ( 0.2613636 0.5000000 -0.0000000), wk = 0.0024752 k( 70) = ( 0.2727273 0.5000000 -0.0000000), wk = 0.0024752 k( 71) = ( 0.2840909 0.5000000 -0.0000000), wk = 0.0024752 k( 72) = ( 0.2954545 0.5000000 -0.0000000), wk = 0.0024752 k( 73) = ( 0.3068182 0.5000000 -0.0000000), wk = 0.0024752 k( 74) = ( 0.3181818 0.5000000 -0.0000000), wk = 0.0024752 k( 75) = ( 0.3295455 0.5000000 -0.0000000), wk = 0.0024752 k( 76) = ( 0.3409091 0.5000000 -0.0000000), wk = 0.0024752 k( 77) = ( 0.3522727 0.5000000 -0.0000000), wk = 0.0024752 k( 78) = ( 0.3636364 0.5000000 -0.0000000), wk = 0.0024752 k( 79) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0024752 k( 80) = ( 0.3863636 0.5000000 -0.0000000), wk = 0.0024752 k( 81) = ( 0.3977273 0.5000000 -0.0000000), wk = 0.0024752 k( 82) = ( 0.4090909 0.5000000 -0.0000000), wk = 0.0024752 k( 83) = ( 0.4204545 0.5000000 -0.0000000), wk = 0.0024752 k( 84) = ( 0.4318182 0.5000000 -0.0000000), wk = 0.0024752 k( 85) = ( 0.4431818 0.5000000 -0.0000000), wk = 0.0024752 k( 86) = ( 0.4545455 0.5000000 -0.0000000), wk = 0.0024752 k( 87) = ( 0.4659091 0.5000000 -0.0000000), wk = 0.0024752 k( 88) = ( 0.4772727 0.5000000 -0.0000000), wk = 0.0024752 k( 89) = ( 0.4886364 0.5000000 -0.0000000), wk = 0.0024752 k( 90) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024752 k( 91) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024752 k( 92) = ( 0.4920635 0.4920635 -0.0000000), wk = 0.0024752 k( 93) = ( 0.4841270 0.4841270 -0.0000000), wk = 0.0024752 k( 94) = ( 0.4761905 0.4761905 -0.0000000), wk = 0.0024752 k( 95) = ( 0.4682540 0.4682540 -0.0000000), wk = 0.0024752 k( 96) = ( 0.4603175 0.4603175 -0.0000000), wk = 0.0024752 k( 97) = ( 0.4523810 0.4523809 -0.0000000), wk = 0.0024752 k( 98) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0024752 k( 99) = ( 0.4365079 0.4365079 -0.0000000), wk = 0.0024752 k( 100) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0024752 k( 101) = ( 0.4206349 0.4206349 -0.0000000), wk = 0.0024752 k( 102) = ( 0.4126984 0.4126984 -0.0000000), wk = 0.0024752 k( 103) = ( 0.4047619 0.4047619 -0.0000000), wk = 0.0024752 k( 104) = ( 0.3968254 0.3968254 -0.0000000), wk = 0.0024752 k( 105) = ( 0.3888889 0.3888889 -0.0000000), wk = 0.0024752 k( 106) = ( 0.3809524 0.3809524 -0.0000000), wk = 0.0024752 k( 107) = ( 0.3730159 0.3730159 -0.0000000), wk = 0.0024752 k( 108) = ( 0.3650794 0.3650794 -0.0000000), wk = 0.0024752 k( 109) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0024752 k( 110) = ( 0.3492063 0.3492063 -0.0000000), wk = 0.0024752 k( 111) = ( 0.3412698 0.3412698 -0.0000000), wk = 0.0024752 k( 112) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0024752 k( 113) = ( 0.3253968 0.3253968 -0.0000000), wk = 0.0024752 k( 114) = ( 0.3174603 0.3174603 -0.0000000), wk = 0.0024752 k( 115) = ( 0.3095238 0.3095238 -0.0000000), wk = 0.0024752 k( 116) = ( 0.3015873 0.3015873 -0.0000000), wk = 0.0024752 k( 117) = ( 0.2936508 0.2936508 -0.0000000), wk = 0.0024752 k( 118) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0024752 k( 119) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0024752 k( 120) = ( 0.2698413 0.2698413 -0.0000000), wk = 0.0024752 k( 121) = ( 0.2619048 0.2619048 -0.0000000), wk = 0.0024752 k( 122) = ( 0.2539683 0.2539683 -0.0000000), wk = 0.0024752 k( 123) = ( 0.2460317 0.2460317 -0.0000000), wk = 0.0024752 k( 124) = ( 0.2380952 0.2380952 -0.0000000), wk = 0.0024752 k( 125) = ( 0.2301587 0.2301587 -0.0000000), wk = 0.0024752 k( 126) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0024752 k( 127) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0024752 k( 128) = ( 0.2063492 0.2063492 -0.0000000), wk = 0.0024752 k( 129) = ( 0.1984127 0.1984127 -0.0000000), wk = 0.0024752 k( 130) = ( 0.1904762 0.1904762 -0.0000000), wk = 0.0024752 k( 131) = ( 0.1825397 0.1825397 -0.0000000), wk = 0.0024752 k( 132) = ( 0.1746032 0.1746032 -0.0000000), wk = 0.0024752 k( 133) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0024752 k( 134) = ( 0.1587302 0.1587302 -0.0000000), wk = 0.0024752 k( 135) = ( 0.1507937 0.1507936 -0.0000000), wk = 0.0024752 k( 136) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0024752 k( 137) = ( 0.1349206 0.1349206 -0.0000000), wk = 0.0024752 k( 138) = ( 0.1269841 0.1269841 -0.0000000), wk = 0.0024752 k( 139) = ( 0.1190476 0.1190476 -0.0000000), wk = 0.0024752 k( 140) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0024752 k( 141) = ( 0.1031746 0.1031746 -0.0000000), wk = 0.0024752 k( 142) = ( 0.0952381 0.0952381 -0.0000000), wk = 0.0024752 k( 143) = ( 0.0873016 0.0873016 -0.0000000), wk = 0.0024752 k( 144) = ( 0.0793651 0.0793651 -0.0000000), wk = 0.0024752 k( 145) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0024752 k( 146) = ( 0.0634921 0.0634921 -0.0000000), wk = 0.0024752 k( 147) = ( 0.0555556 0.0555556 -0.0000000), wk = 0.0024752 k( 148) = ( 0.0476191 0.0476190 -0.0000000), wk = 0.0024752 k( 149) = ( 0.0396825 0.0396825 -0.0000000), wk = 0.0024752 k( 150) = ( 0.0317460 0.0317460 -0.0000000), wk = 0.0024752 k( 151) = ( 0.0238095 0.0238095 -0.0000000), wk = 0.0024752 k( 152) = ( 0.0158730 0.0158730 -0.0000000), wk = 0.0024752 k( 153) = ( 0.0079365 0.0079365 -0.0000000), wk = 0.0024752 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024752 k( 155) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024752 k( 156) = ( 0.0000000 0.0000000 0.0111794), wk = 0.0024752 k( 157) = ( 0.0000000 0.0000000 0.0223587), wk = 0.0024752 k( 158) = ( 0.0000000 0.0000000 0.0335381), wk = 0.0024752 k( 159) = ( 0.0000000 0.0000000 0.0447175), wk = 0.0024752 k( 160) = ( 0.0000000 0.0000000 0.0558969), wk = 0.0024752 k( 161) = ( 0.0000000 0.0000000 0.0670763), wk = 0.0024752 k( 162) = ( 0.0000000 0.0000000 0.0782556), wk = 0.0024752 k( 163) = ( 0.0000000 0.0000000 0.0894350), wk = 0.0024752 k( 164) = ( 0.0000000 0.0000000 0.1006144), wk = 0.0024752 k( 165) = ( 0.0000000 0.0000000 0.1117938), wk = 0.0024752 k( 166) = ( 0.0000000 0.0000000 0.1229731), wk = 0.0024752 k( 167) = ( 0.0000000 0.0000000 0.1341525), wk = 0.0024752 k( 168) = ( 0.0000000 0.0000000 0.1453319), wk = 0.0024752 k( 169) = ( 0.0000000 0.0000000 0.1565113), wk = 0.0024752 k( 170) = ( 0.0000000 0.0000000 0.1676906), wk = 0.0024752 k( 171) = ( 0.0000000 0.0000000 0.1788700), wk = 0.0024752 k( 172) = ( 0.0000000 0.0000000 0.1900494), wk = 0.0024752 k( 173) = ( 0.0000000 0.0000000 0.2012288), wk = 0.0024752 k( 174) = ( 0.0000000 0.0000000 0.2124081), wk = 0.0024752 k( 175) = ( 0.0000000 0.0000000 0.2235875), wk = 0.0024752 k( 176) = ( 0.0000000 0.0000000 0.2347669), wk = 0.0024752 k( 177) = ( 0.0000000 0.0000000 0.2459463), wk = 0.0024752 k( 178) = ( 0.0000000 0.0000000 0.2571256), wk = 0.0024752 k( 179) = ( 0.0000000 0.0000000 0.2683050), wk = 0.0024752 k( 180) = ( 0.0000000 0.0000000 0.2794844), wk = 0.0024752 k( 181) = ( 0.0000000 0.0000000 0.2906638), wk = 0.0024752 k( 182) = ( 0.0000000 0.0000000 0.3018431), wk = 0.0024752 k( 183) = ( 0.0000000 0.0000000 0.3130225), wk = 0.0024752 k( 184) = ( 0.0000000 0.0000000 0.3242019), wk = 0.0024752 k( 185) = ( 0.0000000 0.0000000 0.3353813), wk = 0.0024752 k( 186) = ( 0.0000000 0.0000000 0.3465606), wk = 0.0024752 k( 187) = ( 0.0000000 0.0000000 0.3465606), wk = 0.0024752 k( 188) = ( 0.0000000 0.0113636 0.3465606), wk = 0.0024752 k( 189) = ( 0.0000000 0.0227273 0.3465606), wk = 0.0024752 k( 190) = ( 0.0000000 0.0340909 0.3465606), wk = 0.0024752 k( 191) = ( 0.0000000 0.0454546 0.3465606), wk = 0.0024752 k( 192) = ( 0.0000000 0.0568182 0.3465606), wk = 0.0024752 k( 193) = ( 0.0000000 0.0681818 0.3465606), wk = 0.0024752 k( 194) = ( 0.0000000 0.0795455 0.3465606), wk = 0.0024752 k( 195) = ( 0.0000000 0.0909091 0.3465606), wk = 0.0024752 k( 196) = ( 0.0000000 0.1022727 0.3465606), wk = 0.0024752 k( 197) = ( 0.0000000 0.1136364 0.3465606), wk = 0.0024752 k( 198) = ( 0.0000000 0.1250000 0.3465606), wk = 0.0024752 k( 199) = ( 0.0000000 0.1363636 0.3465606), wk = 0.0024752 k( 200) = ( 0.0000000 0.1477273 0.3465606), wk = 0.0024752 k( 201) = ( 0.0000000 0.1590909 0.3465606), wk = 0.0024752 k( 202) = ( 0.0000000 0.1704546 0.3465606), wk = 0.0024752 k( 203) = ( 0.0000000 0.1818182 0.3465606), wk = 0.0024752 k( 204) = ( 0.0000000 0.1931818 0.3465606), wk = 0.0024752 k( 205) = ( 0.0000000 0.2045454 0.3465606), wk = 0.0024752 k( 206) = ( 0.0000000 0.2159091 0.3465606), wk = 0.0024752 k( 207) = ( 0.0000000 0.2272727 0.3465606), wk = 0.0024752 k( 208) = ( 0.0000000 0.2386364 0.3465606), wk = 0.0024752 k( 209) = ( 0.0000000 0.2500000 0.3465606), wk = 0.0024752 k( 210) = ( 0.0000000 0.2613636 0.3465606), wk = 0.0024752 k( 211) = ( 0.0000000 0.2727273 0.3465606), wk = 0.0024752 k( 212) = ( 0.0000000 0.2840909 0.3465606), wk = 0.0024752 k( 213) = ( 0.0000000 0.2954545 0.3465606), wk = 0.0024752 k( 214) = ( 0.0000000 0.3068182 0.3465606), wk = 0.0024752 k( 215) = ( 0.0000000 0.3181818 0.3465606), wk = 0.0024752 k( 216) = ( 0.0000000 0.3295455 0.3465606), wk = 0.0024752 k( 217) = ( 0.0000000 0.3409091 0.3465606), wk = 0.0024752 k( 218) = ( 0.0000000 0.3522727 0.3465606), wk = 0.0024752 k( 219) = ( 0.0000000 0.3636364 0.3465606), wk = 0.0024752 k( 220) = ( 0.0000000 0.3750000 0.3465606), wk = 0.0024752 k( 221) = ( 0.0000000 0.3863636 0.3465606), wk = 0.0024752 k( 222) = ( 0.0000000 0.3977273 0.3465606), wk = 0.0024752 k( 223) = ( 0.0000000 0.4090909 0.3465606), wk = 0.0024752 k( 224) = ( 0.0000000 0.4204545 0.3465606), wk = 0.0024752 k( 225) = ( 0.0000000 0.4318182 0.3465606), wk = 0.0024752 k( 226) = ( 0.0000000 0.4431818 0.3465606), wk = 0.0024752 k( 227) = ( 0.0000000 0.4545455 0.3465606), wk = 0.0024752 k( 228) = ( 0.0000000 0.4659091 0.3465606), wk = 0.0024752 k( 229) = ( 0.0000000 0.4772727 0.3465606), wk = 0.0024752 k( 230) = ( 0.0000000 0.4886364 0.3465606), wk = 0.0024752 k( 231) = ( 0.0000000 0.5000000 0.3465606), wk = 0.0024752 k( 232) = ( 0.0000000 0.5000000 0.3465606), wk = 0.0024752 k( 233) = ( 0.0113636 0.5000000 0.3465606), wk = 0.0024752 k( 234) = ( 0.0227273 0.5000000 0.3465606), wk = 0.0024752 k( 235) = ( 0.0340909 0.5000000 0.3465606), wk = 0.0024752 k( 236) = ( 0.0454546 0.5000000 0.3465606), wk = 0.0024752 k( 237) = ( 0.0568182 0.5000000 0.3465606), wk = 0.0024752 k( 238) = ( 0.0681818 0.5000000 0.3465606), wk = 0.0024752 k( 239) = ( 0.0795455 0.5000000 0.3465606), wk = 0.0024752 k( 240) = ( 0.0909091 0.5000000 0.3465606), wk = 0.0024752 k( 241) = ( 0.1022727 0.5000000 0.3465606), wk = 0.0024752 k( 242) = ( 0.1136364 0.5000000 0.3465606), wk = 0.0024752 k( 243) = ( 0.1250000 0.5000000 0.3465606), wk = 0.0024752 k( 244) = ( 0.1363636 0.5000000 0.3465606), wk = 0.0024752 k( 245) = ( 0.1477273 0.5000000 0.3465606), wk = 0.0024752 k( 246) = ( 0.1590909 0.5000000 0.3465606), wk = 0.0024752 k( 247) = ( 0.1704546 0.5000000 0.3465606), wk = 0.0024752 k( 248) = ( 0.1818182 0.5000000 0.3465606), wk = 0.0024752 k( 249) = ( 0.1931818 0.5000000 0.3465606), wk = 0.0024752 k( 250) = ( 0.2045454 0.5000000 0.3465606), wk = 0.0024752 k( 251) = ( 0.2159091 0.5000000 0.3465606), wk = 0.0024752 k( 252) = ( 0.2272727 0.5000000 0.3465606), wk = 0.0024752 k( 253) = ( 0.2386364 0.5000000 0.3465606), wk = 0.0024752 k( 254) = ( 0.2500000 0.5000000 0.3465606), wk = 0.0024752 k( 255) = ( 0.2613636 0.5000000 0.3465606), wk = 0.0024752 k( 256) = ( 0.2727273 0.5000000 0.3465606), wk = 0.0024752 k( 257) = ( 0.2840909 0.5000000 0.3465606), wk = 0.0024752 k( 258) = ( 0.2954545 0.5000000 0.3465606), wk = 0.0024752 k( 259) = ( 0.3068182 0.5000000 0.3465606), wk = 0.0024752 k( 260) = ( 0.3181818 0.5000000 0.3465606), wk = 0.0024752 k( 261) = ( 0.3295455 0.5000000 0.3465606), wk = 0.0024752 k( 262) = ( 0.3409091 0.5000000 0.3465606), wk = 0.0024752 k( 263) = ( 0.3522727 0.5000000 0.3465606), wk = 0.0024752 k( 264) = ( 0.3636364 0.5000000 0.3465606), wk = 0.0024752 k( 265) = ( 0.3750000 0.5000000 0.3465606), wk = 0.0024752 k( 266) = ( 0.3863636 0.5000000 0.3465606), wk = 0.0024752 k( 267) = ( 0.3977273 0.5000000 0.3465606), wk = 0.0024752 k( 268) = ( 0.4090909 0.5000000 0.3465606), wk = 0.0024752 k( 269) = ( 0.4204545 0.5000000 0.3465606), wk = 0.0024752 k( 270) = ( 0.4318182 0.5000000 0.3465606), wk = 0.0024752 k( 271) = ( 0.4431818 0.5000000 0.3465606), wk = 0.0024752 k( 272) = ( 0.4545455 0.5000000 0.3465606), wk = 0.0024752 k( 273) = ( 0.4659091 0.5000000 0.3465606), wk = 0.0024752 k( 274) = ( 0.4772727 0.5000000 0.3465606), wk = 0.0024752 k( 275) = ( 0.4886364 0.5000000 0.3465606), wk = 0.0024752 k( 276) = ( 0.5000000 0.5000000 0.3465606), wk = 0.0024752 k( 277) = ( 0.5000000 0.5000000 0.3465606), wk = 0.0024752 k( 278) = ( 0.4920635 0.4920635 0.3465606), wk = 0.0024752 k( 279) = ( 0.4841270 0.4841270 0.3465606), wk = 0.0024752 k( 280) = ( 0.4761905 0.4761905 0.3465606), wk = 0.0024752 k( 281) = ( 0.4682540 0.4682540 0.3465606), wk = 0.0024752 k( 282) = ( 0.4603175 0.4603175 0.3465606), wk = 0.0024752 k( 283) = ( 0.4523810 0.4523809 0.3465606), wk = 0.0024752 k( 284) = ( 0.4444444 0.4444444 0.3465606), wk = 0.0024752 k( 285) = ( 0.4365079 0.4365079 0.3465606), wk = 0.0024752 k( 286) = ( 0.4285714 0.4285714 0.3465606), wk = 0.0024752 k( 287) = ( 0.4206349 0.4206349 0.3465606), wk = 0.0024752 k( 288) = ( 0.4126984 0.4126984 0.3465606), wk = 0.0024752 k( 289) = ( 0.4047619 0.4047619 0.3465606), wk = 0.0024752 k( 290) = ( 0.3968254 0.3968254 0.3465606), wk = 0.0024752 k( 291) = ( 0.3888889 0.3888889 0.3465606), wk = 0.0024752 k( 292) = ( 0.3809524 0.3809524 0.3465606), wk = 0.0024752 k( 293) = ( 0.3730159 0.3730159 0.3465606), wk = 0.0024752 k( 294) = ( 0.3650794 0.3650794 0.3465606), wk = 0.0024752 k( 295) = ( 0.3571429 0.3571429 0.3465606), wk = 0.0024752 k( 296) = ( 0.3492063 0.3492063 0.3465606), wk = 0.0024752 k( 297) = ( 0.3412698 0.3412698 0.3465606), wk = 0.0024752 k( 298) = ( 0.3333333 0.3333333 0.3465606), wk = 0.0024752 k( 299) = ( 0.3253968 0.3253968 0.3465606), wk = 0.0024752 k( 300) = ( 0.3174603 0.3174603 0.3465606), wk = 0.0024752 k( 301) = ( 0.3095238 0.3095238 0.3465606), wk = 0.0024752 k( 302) = ( 0.3015873 0.3015873 0.3465606), wk = 0.0024752 k( 303) = ( 0.2936508 0.2936508 0.3465606), wk = 0.0024752 k( 304) = ( 0.2857143 0.2857143 0.3465606), wk = 0.0024752 k( 305) = ( 0.2777778 0.2777778 0.3465606), wk = 0.0024752 k( 306) = ( 0.2698413 0.2698413 0.3465606), wk = 0.0024752 k( 307) = ( 0.2619048 0.2619048 0.3465606), wk = 0.0024752 k( 308) = ( 0.2539683 0.2539683 0.3465606), wk = 0.0024752 k( 309) = ( 0.2460317 0.2460317 0.3465606), wk = 0.0024752 k( 310) = ( 0.2380952 0.2380952 0.3465606), wk = 0.0024752 k( 311) = ( 0.2301587 0.2301587 0.3465606), wk = 0.0024752 k( 312) = ( 0.2222222 0.2222222 0.3465606), wk = 0.0024752 k( 313) = ( 0.2142857 0.2142857 0.3465606), wk = 0.0024752 k( 314) = ( 0.2063492 0.2063492 0.3465606), wk = 0.0024752 k( 315) = ( 0.1984127 0.1984127 0.3465606), wk = 0.0024752 k( 316) = ( 0.1904762 0.1904762 0.3465606), wk = 0.0024752 k( 317) = ( 0.1825397 0.1825397 0.3465606), wk = 0.0024752 k( 318) = ( 0.1746032 0.1746032 0.3465606), wk = 0.0024752 k( 319) = ( 0.1666667 0.1666667 0.3465606), wk = 0.0024752 k( 320) = ( 0.1587302 0.1587302 0.3465606), wk = 0.0024752 k( 321) = ( 0.1507937 0.1507936 0.3465606), wk = 0.0024752 k( 322) = ( 0.1428571 0.1428571 0.3465606), wk = 0.0024752 k( 323) = ( 0.1349206 0.1349206 0.3465606), wk = 0.0024752 k( 324) = ( 0.1269841 0.1269841 0.3465606), wk = 0.0024752 k( 325) = ( 0.1190476 0.1190476 0.3465606), wk = 0.0024752 k( 326) = ( 0.1111111 0.1111111 0.3465606), wk = 0.0024752 k( 327) = ( 0.1031746 0.1031746 0.3465606), wk = 0.0024752 k( 328) = ( 0.0952381 0.0952381 0.3465606), wk = 0.0024752 k( 329) = ( 0.0873016 0.0873016 0.3465606), wk = 0.0024752 k( 330) = ( 0.0793651 0.0793651 0.3465606), wk = 0.0024752 k( 331) = ( 0.0714286 0.0714286 0.3465606), wk = 0.0024752 k( 332) = ( 0.0634921 0.0634921 0.3465606), wk = 0.0024752 k( 333) = ( 0.0555556 0.0555556 0.3465606), wk = 0.0024752 k( 334) = ( 0.0476191 0.0476190 0.3465606), wk = 0.0024752 k( 335) = ( 0.0396825 0.0396825 0.3465606), wk = 0.0024752 k( 336) = ( 0.0317460 0.0317460 0.3465606), wk = 0.0024752 k( 337) = ( 0.0238095 0.0238095 0.3465606), wk = 0.0024752 k( 338) = ( 0.0158730 0.0158730 0.3465606), wk = 0.0024752 k( 339) = ( 0.0079365 0.0079365 0.3465606), wk = 0.0024752 k( 340) = ( 0.0000000 0.0000000 0.3465606), wk = 0.0024752 k( 341) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024752 k( 342) = ( 0.0000000 0.5000000 0.0111794), wk = 0.0024752 k( 343) = ( 0.0000000 0.5000000 0.0223587), wk = 0.0024752 k( 344) = ( 0.0000000 0.5000000 0.0335381), wk = 0.0024752 k( 345) = ( 0.0000000 0.5000000 0.0447175), wk = 0.0024752 k( 346) = ( 0.0000000 0.5000000 0.0558969), wk = 0.0024752 k( 347) = ( 0.0000000 0.5000000 0.0670763), wk = 0.0024752 k( 348) = ( 0.0000000 0.5000000 0.0782556), wk = 0.0024752 k( 349) = ( 0.0000000 0.5000000 0.0894350), wk = 0.0024752 k( 350) = ( 0.0000000 0.5000000 0.1006144), wk = 0.0024752 k( 351) = ( 0.0000000 0.5000000 0.1117938), wk = 0.0024752 k( 352) = ( 0.0000000 0.5000000 0.1229731), wk = 0.0024752 k( 353) = ( 0.0000000 0.5000000 0.1341525), wk = 0.0024752 k( 354) = ( 0.0000000 0.5000000 0.1453319), wk = 0.0024752 k( 355) = ( 0.0000000 0.5000000 0.1565113), wk = 0.0024752 k( 356) = ( 0.0000000 0.5000000 0.1676906), wk = 0.0024752 k( 357) = ( 0.0000000 0.5000000 0.1788700), wk = 0.0024752 k( 358) = ( 0.0000000 0.5000000 0.1900494), wk = 0.0024752 k( 359) = ( 0.0000000 0.5000000 0.2012288), wk = 0.0024752 k( 360) = ( 0.0000000 0.5000000 0.2124081), wk = 0.0024752 k( 361) = ( 0.0000000 0.5000000 0.2235875), wk = 0.0024752 k( 362) = ( 0.0000000 0.5000000 0.2347669), wk = 0.0024752 k( 363) = ( 0.0000000 0.5000000 0.2459463), wk = 0.0024752 k( 364) = ( 0.0000000 0.5000000 0.2571256), wk = 0.0024752 k( 365) = ( 0.0000000 0.5000000 0.2683050), wk = 0.0024752 k( 366) = ( 0.0000000 0.5000000 0.2794844), wk = 0.0024752 k( 367) = ( 0.0000000 0.5000000 0.2906638), wk = 0.0024752 k( 368) = ( 0.0000000 0.5000000 0.3018431), wk = 0.0024752 k( 369) = ( 0.0000000 0.5000000 0.3130225), wk = 0.0024752 k( 370) = ( 0.0000000 0.5000000 0.3242019), wk = 0.0024752 k( 371) = ( 0.0000000 0.5000000 0.3353813), wk = 0.0024752 k( 372) = ( 0.0000000 0.5000000 0.3465606), wk = 0.0024752 k( 373) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024752 k( 374) = ( 0.5000000 0.5000000 0.0111794), wk = 0.0024752 k( 375) = ( 0.5000000 0.5000000 0.0223587), wk = 0.0024752 k( 376) = ( 0.5000000 0.5000000 0.0335381), wk = 0.0024752 k( 377) = ( 0.5000000 0.5000000 0.0447175), wk = 0.0024752 k( 378) = ( 0.5000000 0.5000000 0.0558969), wk = 0.0024752 k( 379) = ( 0.5000000 0.5000000 0.0670763), wk = 0.0024752 k( 380) = ( 0.5000000 0.5000000 0.0782556), wk = 0.0024752 k( 381) = ( 0.5000000 0.5000000 0.0894350), wk = 0.0024752 k( 382) = ( 0.5000000 0.5000000 0.1006144), wk = 0.0024752 k( 383) = ( 0.5000000 0.5000000 0.1117938), wk = 0.0024752 k( 384) = ( 0.5000000 0.5000000 0.1229731), wk = 0.0024752 k( 385) = ( 0.5000000 0.5000000 0.1341525), wk = 0.0024752 k( 386) = ( 0.5000000 0.5000000 0.1453319), wk = 0.0024752 k( 387) = ( 0.5000000 0.5000000 0.1565113), wk = 0.0024752 k( 388) = ( 0.5000000 0.5000000 0.1676906), wk = 0.0024752 k( 389) = ( 0.5000000 0.5000000 0.1788700), wk = 0.0024752 k( 390) = ( 0.5000000 0.5000000 0.1900494), wk = 0.0024752 k( 391) = ( 0.5000000 0.5000000 0.2012288), wk = 0.0024752 k( 392) = ( 0.5000000 0.5000000 0.2124081), wk = 0.0024752 k( 393) = ( 0.5000000 0.5000000 0.2235875), wk = 0.0024752 k( 394) = ( 0.5000000 0.5000000 0.2347669), wk = 0.0024752 k( 395) = ( 0.5000000 0.5000000 0.2459463), wk = 0.0024752 k( 396) = ( 0.5000000 0.5000000 0.2571256), wk = 0.0024752 k( 397) = ( 0.5000000 0.5000000 0.2683050), wk = 0.0024752 k( 398) = ( 0.5000000 0.5000000 0.2794844), wk = 0.0024752 k( 399) = ( 0.5000000 0.5000000 0.2906638), wk = 0.0024752 k( 400) = ( 0.5000000 0.5000000 0.3018431), wk = 0.0024752 k( 401) = ( 0.5000000 0.5000000 0.3130225), wk = 0.0024752 k( 402) = ( 0.5000000 0.5000000 0.3242019), wk = 0.0024752 k( 403) = ( 0.5000000 0.5000000 0.3353813), wk = 0.0024752 k( 404) = ( 0.5000000 0.5000000 0.3465606), wk = 0.0024752 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024752 k( 2) = ( 0.0000000 0.0113636 -0.0000000), wk = 0.0024752 k( 3) = ( 0.0000000 0.0227273 -0.0000000), wk = 0.0024752 k( 4) = ( 0.0000000 0.0340909 -0.0000000), wk = 0.0024752 k( 5) = ( 0.0000000 0.0454546 -0.0000000), wk = 0.0024752 k( 6) = ( 0.0000000 0.0568182 -0.0000000), wk = 0.0024752 k( 7) = ( 0.0000000 0.0681818 -0.0000000), wk = 0.0024752 k( 8) = ( 0.0000000 0.0795455 -0.0000000), wk = 0.0024752 k( 9) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0024752 k( 10) = ( 0.0000000 0.1022727 -0.0000000), wk = 0.0024752 k( 11) = ( 0.0000000 0.1136364 -0.0000000), wk = 0.0024752 k( 12) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0024752 k( 13) = ( 0.0000000 0.1363636 -0.0000000), wk = 0.0024752 k( 14) = ( 0.0000000 0.1477273 0.0000000), wk = 0.0024752 k( 15) = ( 0.0000000 0.1590909 -0.0000000), wk = 0.0024752 k( 16) = ( 0.0000000 0.1704546 -0.0000000), wk = 0.0024752 k( 17) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0024752 k( 18) = ( 0.0000000 0.1931818 -0.0000000), wk = 0.0024752 k( 19) = ( 0.0000000 0.2045454 -0.0000000), wk = 0.0024752 k( 20) = ( 0.0000000 0.2159091 -0.0000000), wk = 0.0024752 k( 21) = ( 0.0000000 0.2272727 -0.0000000), wk = 0.0024752 k( 22) = ( 0.0000000 0.2386364 -0.0000000), wk = 0.0024752 k( 23) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0024752 k( 24) = ( 0.0000000 0.2613636 -0.0000000), wk = 0.0024752 k( 25) = ( 0.0000000 0.2727273 -0.0000000), wk = 0.0024752 k( 26) = ( 0.0000000 0.2840909 -0.0000000), wk = 0.0024752 k( 27) = ( 0.0000000 0.2954545 -0.0000000), wk = 0.0024752 k( 28) = ( 0.0000000 0.3068182 -0.0000000), wk = 0.0024752 k( 29) = ( 0.0000000 0.3181818 -0.0000000), wk = 0.0024752 k( 30) = ( 0.0000000 0.3295455 -0.0000000), wk = 0.0024752 k( 31) = ( 0.0000000 0.3409091 -0.0000000), wk = 0.0024752 k( 32) = ( 0.0000000 0.3522727 0.0000000), wk = 0.0024752 k( 33) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0024752 k( 34) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0024752 k( 35) = ( 0.0000000 0.3863636 -0.0000000), wk = 0.0024752 k( 36) = ( 0.0000000 0.3977273 -0.0000000), wk = 0.0024752 k( 37) = ( 0.0000000 0.4090909 -0.0000000), wk = 0.0024752 k( 38) = ( 0.0000000 0.4204545 -0.0000000), wk = 0.0024752 k( 39) = ( 0.0000000 0.4318182 -0.0000000), wk = 0.0024752 k( 40) = ( 0.0000000 0.4431818 -0.0000000), wk = 0.0024752 k( 41) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0024752 k( 42) = ( 0.0000000 0.4659091 -0.0000000), wk = 0.0024752 k( 43) = ( 0.0000000 0.4772727 -0.0000000), wk = 0.0024752 k( 44) = ( 0.0000000 0.4886364 -0.0000000), wk = 0.0024752 k( 45) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024752 k( 46) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024752 k( 47) = ( 0.0113636 0.5000000 -0.0000000), wk = 0.0024752 k( 48) = ( 0.0227273 0.5000000 -0.0000000), wk = 0.0024752 k( 49) = ( 0.0340909 0.5000000 -0.0000000), wk = 0.0024752 k( 50) = ( 0.0454546 0.5000000 -0.0000000), wk = 0.0024752 k( 51) = ( 0.0568182 0.5000000 -0.0000000), wk = 0.0024752 k( 52) = ( 0.0681818 0.5000000 0.0000000), wk = 0.0024752 k( 53) = ( 0.0795455 0.5000000 0.0000000), wk = 0.0024752 k( 54) = ( 0.0909091 0.5000000 0.0000000), wk = 0.0024752 k( 55) = ( 0.1022727 0.5000000 -0.0000000), wk = 0.0024752 k( 56) = ( 0.1136364 0.5000000 -0.0000000), wk = 0.0024752 k( 57) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0024752 k( 58) = ( 0.1363636 0.5000000 -0.0000000), wk = 0.0024752 k( 59) = ( 0.1477273 0.5000000 -0.0000000), wk = 0.0024752 k( 60) = ( 0.1590909 0.5000000 -0.0000000), wk = 0.0024752 k( 61) = ( 0.1704546 0.5000000 -0.0000000), wk = 0.0024752 k( 62) = ( 0.1818182 0.5000000 0.0000000), wk = 0.0024752 k( 63) = ( 0.1931818 0.5000000 -0.0000000), wk = 0.0024752 k( 64) = ( 0.2045454 0.5000000 0.0000000), wk = 0.0024752 k( 65) = ( 0.2159091 0.5000000 0.0000000), wk = 0.0024752 k( 66) = ( 0.2272727 0.5000000 -0.0000000), wk = 0.0024752 k( 67) = ( 0.2386364 0.5000000 0.0000000), wk = 0.0024752 k( 68) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0024752 k( 69) = ( 0.2613636 0.5000000 0.0000000), wk = 0.0024752 k( 70) = ( 0.2727273 0.5000000 -0.0000000), wk = 0.0024752 k( 71) = ( 0.2840909 0.5000000 -0.0000000), wk = 0.0024752 k( 72) = ( 0.2954545 0.5000000 0.0000000), wk = 0.0024752 k( 73) = ( 0.3068182 0.5000000 -0.0000000), wk = 0.0024752 k( 74) = ( 0.3181818 0.5000000 -0.0000000), wk = 0.0024752 k( 75) = ( 0.3295455 0.5000000 -0.0000000), wk = 0.0024752 k( 76) = ( 0.3409091 0.5000000 -0.0000000), wk = 0.0024752 k( 77) = ( 0.3522727 0.5000000 -0.0000000), wk = 0.0024752 k( 78) = ( 0.3636364 0.5000000 -0.0000000), wk = 0.0024752 k( 79) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0024752 k( 80) = ( 0.3863636 0.5000000 -0.0000000), wk = 0.0024752 k( 81) = ( 0.3977273 0.5000000 -0.0000000), wk = 0.0024752 k( 82) = ( 0.4090909 0.5000000 0.0000000), wk = 0.0024752 k( 83) = ( 0.4204545 0.5000000 0.0000000), wk = 0.0024752 k( 84) = ( 0.4318182 0.5000000 0.0000000), wk = 0.0024752 k( 85) = ( 0.4431818 0.5000000 -0.0000000), wk = 0.0024752 k( 86) = ( 0.4545455 0.5000000 -0.0000000), wk = 0.0024752 k( 87) = ( 0.4659091 0.5000000 -0.0000000), wk = 0.0024752 k( 88) = ( 0.4772727 0.5000000 -0.0000000), wk = 0.0024752 k( 89) = ( 0.4886364 0.5000000 -0.0000000), wk = 0.0024752 k( 90) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024752 k( 91) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024752 k( 92) = ( 0.4920635 0.4920635 0.0000000), wk = 0.0024752 k( 93) = ( 0.4841270 0.4841270 0.0000000), wk = 0.0024752 k( 94) = ( 0.4761905 0.4761905 0.0000000), wk = 0.0024752 k( 95) = ( 0.4682540 0.4682540 0.0000000), wk = 0.0024752 k( 96) = ( 0.4603175 0.4603175 -0.0000000), wk = 0.0024752 k( 97) = ( 0.4523810 0.4523810 0.0000000), wk = 0.0024752 k( 98) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0024752 k( 99) = ( 0.4365079 0.4365079 0.0000000), wk = 0.0024752 k( 100) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0024752 k( 101) = ( 0.4206349 0.4206349 -0.0000000), wk = 0.0024752 k( 102) = ( 0.4126984 0.4126984 -0.0000000), wk = 0.0024752 k( 103) = ( 0.4047619 0.4047619 0.0000000), wk = 0.0024752 k( 104) = ( 0.3968254 0.3968254 0.0000000), wk = 0.0024752 k( 105) = ( 0.3888889 0.3888889 0.0000000), wk = 0.0024752 k( 106) = ( 0.3809524 0.3809524 -0.0000000), wk = 0.0024752 k( 107) = ( 0.3730159 0.3730159 -0.0000000), wk = 0.0024752 k( 108) = ( 0.3650794 0.3650794 -0.0000000), wk = 0.0024752 k( 109) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0024752 k( 110) = ( 0.3492063 0.3492063 0.0000000), wk = 0.0024752 k( 111) = ( 0.3412698 0.3412698 -0.0000000), wk = 0.0024752 k( 112) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0024752 k( 113) = ( 0.3253968 0.3253968 -0.0000000), wk = 0.0024752 k( 114) = ( 0.3174603 0.3174603 -0.0000000), wk = 0.0024752 k( 115) = ( 0.3095238 0.3095238 0.0000000), wk = 0.0024752 k( 116) = ( 0.3015873 0.3015873 -0.0000000), wk = 0.0024752 k( 117) = ( 0.2936508 0.2936508 -0.0000000), wk = 0.0024752 k( 118) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0024752 k( 119) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0024752 k( 120) = ( 0.2698413 0.2698413 -0.0000000), wk = 0.0024752 k( 121) = ( 0.2619048 0.2619048 0.0000000), wk = 0.0024752 k( 122) = ( 0.2539683 0.2539683 0.0000000), wk = 0.0024752 k( 123) = ( 0.2460317 0.2460317 0.0000000), wk = 0.0024752 k( 124) = ( 0.2380952 0.2380952 0.0000000), wk = 0.0024752 k( 125) = ( 0.2301587 0.2301587 -0.0000000), wk = 0.0024752 k( 126) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0024752 k( 127) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0024752 k( 128) = ( 0.2063492 0.2063492 0.0000000), wk = 0.0024752 k( 129) = ( 0.1984127 0.1984127 0.0000000), wk = 0.0024752 k( 130) = ( 0.1904762 0.1904762 -0.0000000), wk = 0.0024752 k( 131) = ( 0.1825397 0.1825397 -0.0000000), wk = 0.0024752 k( 132) = ( 0.1746032 0.1746032 -0.0000000), wk = 0.0024752 k( 133) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0024752 k( 134) = ( 0.1587302 0.1587302 -0.0000000), wk = 0.0024752 k( 135) = ( 0.1507937 0.1507937 -0.0000000), wk = 0.0024752 k( 136) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0024752 k( 137) = ( 0.1349206 0.1349206 0.0000000), wk = 0.0024752 k( 138) = ( 0.1269841 0.1269841 -0.0000000), wk = 0.0024752 k( 139) = ( 0.1190476 0.1190476 0.0000000), wk = 0.0024752 k( 140) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0024752 k( 141) = ( 0.1031746 0.1031746 -0.0000000), wk = 0.0024752 k( 142) = ( 0.0952381 0.0952381 -0.0000000), wk = 0.0024752 k( 143) = ( 0.0873016 0.0873016 -0.0000000), wk = 0.0024752 k( 144) = ( 0.0793651 0.0793651 -0.0000000), wk = 0.0024752 k( 145) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0024752 k( 146) = ( 0.0634921 0.0634921 0.0000000), wk = 0.0024752 k( 147) = ( 0.0555556 0.0555556 -0.0000000), wk = 0.0024752 k( 148) = ( 0.0476191 0.0476191 -0.0000000), wk = 0.0024752 k( 149) = ( 0.0396825 0.0396825 -0.0000000), wk = 0.0024752 k( 150) = ( 0.0317460 0.0317460 0.0000000), wk = 0.0024752 k( 151) = ( 0.0238095 0.0238095 -0.0000000), wk = 0.0024752 k( 152) = ( 0.0158730 0.0158730 0.0000000), wk = 0.0024752 k( 153) = ( 0.0079365 0.0079365 0.0000000), wk = 0.0024752 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024752 k( 155) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024752 k( 156) = ( 0.0000000 0.0000000 0.0161290), wk = 0.0024752 k( 157) = ( 0.0000000 0.0000000 0.0322581), wk = 0.0024752 k( 158) = ( 0.0000000 0.0000000 0.0483871), wk = 0.0024752 k( 159) = ( 0.0000000 0.0000000 0.0645161), wk = 0.0024752 k( 160) = ( 0.0000000 0.0000000 0.0806452), wk = 0.0024752 k( 161) = ( 0.0000000 0.0000000 0.0967742), wk = 0.0024752 k( 162) = ( 0.0000000 0.0000000 0.1129032), wk = 0.0024752 k( 163) = ( 0.0000000 0.0000000 0.1290323), wk = 0.0024752 k( 164) = ( 0.0000000 0.0000000 0.1451613), wk = 0.0024752 k( 165) = ( 0.0000000 0.0000000 0.1612903), wk = 0.0024752 k( 166) = ( 0.0000000 0.0000000 0.1774193), wk = 0.0024752 k( 167) = ( 0.0000000 0.0000000 0.1935484), wk = 0.0024752 k( 168) = ( 0.0000000 0.0000000 0.2096774), wk = 0.0024752 k( 169) = ( 0.0000000 0.0000000 0.2258064), wk = 0.0024752 k( 170) = ( 0.0000000 0.0000000 0.2419355), wk = 0.0024752 k( 171) = ( 0.0000000 0.0000000 0.2580645), wk = 0.0024752 k( 172) = ( 0.0000000 0.0000000 0.2741935), wk = 0.0024752 k( 173) = ( 0.0000000 0.0000000 0.2903226), wk = 0.0024752 k( 174) = ( 0.0000000 0.0000000 0.3064516), wk = 0.0024752 k( 175) = ( 0.0000000 0.0000000 0.3225806), wk = 0.0024752 k( 176) = ( 0.0000000 0.0000000 0.3387097), wk = 0.0024752 k( 177) = ( 0.0000000 0.0000000 0.3548387), wk = 0.0024752 k( 178) = ( 0.0000000 0.0000000 0.3709677), wk = 0.0024752 k( 179) = ( 0.0000000 0.0000000 0.3870968), wk = 0.0024752 k( 180) = ( 0.0000000 0.0000000 0.4032258), wk = 0.0024752 k( 181) = ( 0.0000000 0.0000000 0.4193548), wk = 0.0024752 k( 182) = ( 0.0000000 0.0000000 0.4354839), wk = 0.0024752 k( 183) = ( 0.0000000 0.0000000 0.4516129), wk = 0.0024752 k( 184) = ( 0.0000000 0.0000000 0.4677419), wk = 0.0024752 k( 185) = ( 0.0000000 0.0000000 0.4838710), wk = 0.0024752 k( 186) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024752 k( 187) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024752 k( 188) = ( 0.0000000 0.0113636 0.5000000), wk = 0.0024752 k( 189) = ( 0.0000000 0.0227273 0.5000000), wk = 0.0024752 k( 190) = ( 0.0000000 0.0340909 0.5000000), wk = 0.0024752 k( 191) = ( 0.0000000 0.0454546 0.5000000), wk = 0.0024752 k( 192) = ( 0.0000000 0.0568182 0.5000000), wk = 0.0024752 k( 193) = ( 0.0000000 0.0681818 0.5000000), wk = 0.0024752 k( 194) = ( 0.0000000 0.0795455 0.5000000), wk = 0.0024752 k( 195) = ( 0.0000000 0.0909091 0.5000000), wk = 0.0024752 k( 196) = ( 0.0000000 0.1022727 0.5000000), wk = 0.0024752 k( 197) = ( 0.0000000 0.1136364 0.5000000), wk = 0.0024752 k( 198) = ( 0.0000000 0.1250000 0.5000000), wk = 0.0024752 k( 199) = ( 0.0000000 0.1363636 0.5000000), wk = 0.0024752 k( 200) = ( 0.0000000 0.1477273 0.5000000), wk = 0.0024752 k( 201) = ( 0.0000000 0.1590909 0.5000000), wk = 0.0024752 k( 202) = ( 0.0000000 0.1704546 0.5000000), wk = 0.0024752 k( 203) = ( 0.0000000 0.1818182 0.5000000), wk = 0.0024752 k( 204) = ( 0.0000000 0.1931818 0.5000000), wk = 0.0024752 k( 205) = ( 0.0000000 0.2045454 0.5000000), wk = 0.0024752 k( 206) = ( 0.0000000 0.2159091 0.5000000), wk = 0.0024752 k( 207) = ( 0.0000000 0.2272727 0.5000000), wk = 0.0024752 k( 208) = ( 0.0000000 0.2386364 0.5000000), wk = 0.0024752 k( 209) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0024752 k( 210) = ( 0.0000000 0.2613636 0.5000000), wk = 0.0024752 k( 211) = ( 0.0000000 0.2727273 0.5000000), wk = 0.0024752 k( 212) = ( 0.0000000 0.2840909 0.5000000), wk = 0.0024752 k( 213) = ( 0.0000000 0.2954545 0.5000000), wk = 0.0024752 k( 214) = ( 0.0000000 0.3068182 0.5000000), wk = 0.0024752 k( 215) = ( 0.0000000 0.3181818 0.5000000), wk = 0.0024752 k( 216) = ( 0.0000000 0.3295455 0.5000000), wk = 0.0024752 k( 217) = ( 0.0000000 0.3409091 0.5000000), wk = 0.0024752 k( 218) = ( 0.0000000 0.3522727 0.5000000), wk = 0.0024752 k( 219) = ( 0.0000000 0.3636364 0.5000000), wk = 0.0024752 k( 220) = ( 0.0000000 0.3750000 0.5000000), wk = 0.0024752 k( 221) = ( 0.0000000 0.3863636 0.5000000), wk = 0.0024752 k( 222) = ( 0.0000000 0.3977273 0.5000000), wk = 0.0024752 k( 223) = ( 0.0000000 0.4090909 0.5000000), wk = 0.0024752 k( 224) = ( 0.0000000 0.4204545 0.5000000), wk = 0.0024752 k( 225) = ( 0.0000000 0.4318182 0.5000000), wk = 0.0024752 k( 226) = ( 0.0000000 0.4431818 0.5000000), wk = 0.0024752 k( 227) = ( 0.0000000 0.4545455 0.5000000), wk = 0.0024752 k( 228) = ( 0.0000000 0.4659091 0.5000000), wk = 0.0024752 k( 229) = ( 0.0000000 0.4772727 0.5000000), wk = 0.0024752 k( 230) = ( 0.0000000 0.4886364 0.5000000), wk = 0.0024752 k( 231) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0024752 k( 232) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0024752 k( 233) = ( 0.0113636 0.5000000 0.5000000), wk = 0.0024752 k( 234) = ( 0.0227273 0.5000000 0.5000000), wk = 0.0024752 k( 235) = ( 0.0340909 0.5000000 0.5000000), wk = 0.0024752 k( 236) = ( 0.0454546 0.5000000 0.5000000), wk = 0.0024752 k( 237) = ( 0.0568182 0.5000000 0.5000000), wk = 0.0024752 k( 238) = ( 0.0681818 0.5000000 0.5000000), wk = 0.0024752 k( 239) = ( 0.0795455 0.5000000 0.5000000), wk = 0.0024752 k( 240) = ( 0.0909091 0.5000000 0.5000000), wk = 0.0024752 k( 241) = ( 0.1022727 0.5000000 0.5000000), wk = 0.0024752 k( 242) = ( 0.1136364 0.5000000 0.5000000), wk = 0.0024752 k( 243) = ( 0.1250000 0.5000000 0.5000000), wk = 0.0024752 k( 244) = ( 0.1363636 0.5000000 0.5000000), wk = 0.0024752 k( 245) = ( 0.1477273 0.5000000 0.5000000), wk = 0.0024752 k( 246) = ( 0.1590909 0.5000000 0.5000000), wk = 0.0024752 k( 247) = ( 0.1704546 0.5000000 0.5000000), wk = 0.0024752 k( 248) = ( 0.1818182 0.5000000 0.5000000), wk = 0.0024752 k( 249) = ( 0.1931818 0.5000000 0.5000000), wk = 0.0024752 k( 250) = ( 0.2045454 0.5000000 0.5000000), wk = 0.0024752 k( 251) = ( 0.2159091 0.5000000 0.5000000), wk = 0.0024752 k( 252) = ( 0.2272727 0.5000000 0.5000000), wk = 0.0024752 k( 253) = ( 0.2386364 0.5000000 0.5000000), wk = 0.0024752 k( 254) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0024752 k( 255) = ( 0.2613636 0.5000000 0.5000000), wk = 0.0024752 k( 256) = ( 0.2727273 0.5000000 0.5000000), wk = 0.0024752 k( 257) = ( 0.2840909 0.5000000 0.5000000), wk = 0.0024752 k( 258) = ( 0.2954545 0.5000000 0.5000000), wk = 0.0024752 k( 259) = ( 0.3068182 0.5000000 0.5000000), wk = 0.0024752 k( 260) = ( 0.3181818 0.5000000 0.5000000), wk = 0.0024752 k( 261) = ( 0.3295455 0.5000000 0.5000000), wk = 0.0024752 k( 262) = ( 0.3409091 0.5000000 0.5000000), wk = 0.0024752 k( 263) = ( 0.3522727 0.5000000 0.5000000), wk = 0.0024752 k( 264) = ( 0.3636364 0.5000000 0.5000000), wk = 0.0024752 k( 265) = ( 0.3750000 0.5000000 0.5000000), wk = 0.0024752 k( 266) = ( 0.3863636 0.5000000 0.5000000), wk = 0.0024752 k( 267) = ( 0.3977273 0.5000000 0.5000000), wk = 0.0024752 k( 268) = ( 0.4090909 0.5000000 0.5000000), wk = 0.0024752 k( 269) = ( 0.4204545 0.5000000 0.5000000), wk = 0.0024752 k( 270) = ( 0.4318182 0.5000000 0.5000000), wk = 0.0024752 k( 271) = ( 0.4431818 0.5000000 0.5000000), wk = 0.0024752 k( 272) = ( 0.4545455 0.5000000 0.5000000), wk = 0.0024752 k( 273) = ( 0.4659091 0.5000000 0.5000000), wk = 0.0024752 k( 274) = ( 0.4772727 0.5000000 0.5000000), wk = 0.0024752 k( 275) = ( 0.4886364 0.5000000 0.5000000), wk = 0.0024752 k( 276) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024752 k( 277) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024752 k( 278) = ( 0.4920635 0.4920635 0.5000000), wk = 0.0024752 k( 279) = ( 0.4841270 0.4841270 0.5000000), wk = 0.0024752 k( 280) = ( 0.4761905 0.4761905 0.5000000), wk = 0.0024752 k( 281) = ( 0.4682540 0.4682540 0.5000000), wk = 0.0024752 k( 282) = ( 0.4603175 0.4603175 0.5000000), wk = 0.0024752 k( 283) = ( 0.4523810 0.4523810 0.5000000), wk = 0.0024752 k( 284) = ( 0.4444444 0.4444444 0.5000000), wk = 0.0024752 k( 285) = ( 0.4365079 0.4365079 0.5000000), wk = 0.0024752 k( 286) = ( 0.4285714 0.4285714 0.5000000), wk = 0.0024752 k( 287) = ( 0.4206349 0.4206349 0.5000000), wk = 0.0024752 k( 288) = ( 0.4126984 0.4126984 0.5000000), wk = 0.0024752 k( 289) = ( 0.4047619 0.4047619 0.5000000), wk = 0.0024752 k( 290) = ( 0.3968254 0.3968254 0.5000000), wk = 0.0024752 k( 291) = ( 0.3888889 0.3888889 0.5000000), wk = 0.0024752 k( 292) = ( 0.3809524 0.3809524 0.5000000), wk = 0.0024752 k( 293) = ( 0.3730159 0.3730159 0.5000000), wk = 0.0024752 k( 294) = ( 0.3650794 0.3650794 0.5000000), wk = 0.0024752 k( 295) = ( 0.3571429 0.3571429 0.5000000), wk = 0.0024752 k( 296) = ( 0.3492063 0.3492063 0.5000000), wk = 0.0024752 k( 297) = ( 0.3412698 0.3412698 0.5000000), wk = 0.0024752 k( 298) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0024752 k( 299) = ( 0.3253968 0.3253968 0.5000000), wk = 0.0024752 k( 300) = ( 0.3174603 0.3174603 0.5000000), wk = 0.0024752 k( 301) = ( 0.3095238 0.3095238 0.5000000), wk = 0.0024752 k( 302) = ( 0.3015873 0.3015873 0.5000000), wk = 0.0024752 k( 303) = ( 0.2936508 0.2936508 0.5000000), wk = 0.0024752 k( 304) = ( 0.2857143 0.2857143 0.5000000), wk = 0.0024752 k( 305) = ( 0.2777778 0.2777778 0.5000000), wk = 0.0024752 k( 306) = ( 0.2698413 0.2698413 0.5000000), wk = 0.0024752 k( 307) = ( 0.2619048 0.2619048 0.5000000), wk = 0.0024752 k( 308) = ( 0.2539683 0.2539683 0.5000000), wk = 0.0024752 k( 309) = ( 0.2460317 0.2460317 0.5000000), wk = 0.0024752 k( 310) = ( 0.2380952 0.2380952 0.5000000), wk = 0.0024752 k( 311) = ( 0.2301587 0.2301587 0.5000000), wk = 0.0024752 k( 312) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0024752 k( 313) = ( 0.2142857 0.2142857 0.5000000), wk = 0.0024752 k( 314) = ( 0.2063492 0.2063492 0.5000000), wk = 0.0024752 k( 315) = ( 0.1984127 0.1984127 0.5000000), wk = 0.0024752 k( 316) = ( 0.1904762 0.1904762 0.5000000), wk = 0.0024752 k( 317) = ( 0.1825397 0.1825397 0.5000000), wk = 0.0024752 k( 318) = ( 0.1746032 0.1746032 0.5000000), wk = 0.0024752 k( 319) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0024752 k( 320) = ( 0.1587302 0.1587302 0.5000000), wk = 0.0024752 k( 321) = ( 0.1507937 0.1507937 0.5000000), wk = 0.0024752 k( 322) = ( 0.1428571 0.1428571 0.5000000), wk = 0.0024752 k( 323) = ( 0.1349206 0.1349206 0.5000000), wk = 0.0024752 k( 324) = ( 0.1269841 0.1269841 0.5000000), wk = 0.0024752 k( 325) = ( 0.1190476 0.1190476 0.5000000), wk = 0.0024752 k( 326) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0024752 k( 327) = ( 0.1031746 0.1031746 0.5000000), wk = 0.0024752 k( 328) = ( 0.0952381 0.0952381 0.5000000), wk = 0.0024752 k( 329) = ( 0.0873016 0.0873016 0.5000000), wk = 0.0024752 k( 330) = ( 0.0793651 0.0793651 0.5000000), wk = 0.0024752 k( 331) = ( 0.0714286 0.0714286 0.5000000), wk = 0.0024752 k( 332) = ( 0.0634921 0.0634921 0.5000000), wk = 0.0024752 k( 333) = ( 0.0555556 0.0555556 0.5000000), wk = 0.0024752 k( 334) = ( 0.0476191 0.0476191 0.5000000), wk = 0.0024752 k( 335) = ( 0.0396825 0.0396825 0.5000000), wk = 0.0024752 k( 336) = ( 0.0317460 0.0317460 0.5000000), wk = 0.0024752 k( 337) = ( 0.0238095 0.0238095 0.5000000), wk = 0.0024752 k( 338) = ( 0.0158730 0.0158730 0.5000000), wk = 0.0024752 k( 339) = ( 0.0079365 0.0079365 0.5000000), wk = 0.0024752 k( 340) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024752 k( 341) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024752 k( 342) = ( 0.0000000 0.5000000 0.0161290), wk = 0.0024752 k( 343) = ( 0.0000000 0.5000000 0.0322581), wk = 0.0024752 k( 344) = ( 0.0000000 0.5000000 0.0483871), wk = 0.0024752 k( 345) = ( 0.0000000 0.5000000 0.0645161), wk = 0.0024752 k( 346) = ( 0.0000000 0.5000000 0.0806452), wk = 0.0024752 k( 347) = ( 0.0000000 0.5000000 0.0967742), wk = 0.0024752 k( 348) = ( 0.0000000 0.5000000 0.1129032), wk = 0.0024752 k( 349) = ( 0.0000000 0.5000000 0.1290323), wk = 0.0024752 k( 350) = ( 0.0000000 0.5000000 0.1451613), wk = 0.0024752 k( 351) = ( 0.0000000 0.5000000 0.1612903), wk = 0.0024752 k( 352) = ( 0.0000000 0.5000000 0.1774194), wk = 0.0024752 k( 353) = ( 0.0000000 0.5000000 0.1935484), wk = 0.0024752 k( 354) = ( 0.0000000 0.5000000 0.2096774), wk = 0.0024752 k( 355) = ( 0.0000000 0.5000000 0.2258064), wk = 0.0024752 k( 356) = ( 0.0000000 0.5000000 0.2419355), wk = 0.0024752 k( 357) = ( 0.0000000 0.5000000 0.2580645), wk = 0.0024752 k( 358) = ( 0.0000000 0.5000000 0.2741936), wk = 0.0024752 k( 359) = ( 0.0000000 0.5000000 0.2903226), wk = 0.0024752 k( 360) = ( 0.0000000 0.5000000 0.3064516), wk = 0.0024752 k( 361) = ( 0.0000000 0.5000000 0.3225807), wk = 0.0024752 k( 362) = ( 0.0000000 0.5000000 0.3387097), wk = 0.0024752 k( 363) = ( 0.0000000 0.5000000 0.3548387), wk = 0.0024752 k( 364) = ( 0.0000000 0.5000000 0.3709677), wk = 0.0024752 k( 365) = ( 0.0000000 0.5000000 0.3870968), wk = 0.0024752 k( 366) = ( 0.0000000 0.5000000 0.4032258), wk = 0.0024752 k( 367) = ( 0.0000000 0.5000000 0.4193548), wk = 0.0024752 k( 368) = ( 0.0000000 0.5000000 0.4354839), wk = 0.0024752 k( 369) = ( 0.0000000 0.5000000 0.4516129), wk = 0.0024752 k( 370) = ( 0.0000000 0.5000000 0.4677419), wk = 0.0024752 k( 371) = ( 0.0000000 0.5000000 0.4838710), wk = 0.0024752 k( 372) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0024752 k( 373) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024752 k( 374) = ( 0.5000000 0.5000000 0.0161290), wk = 0.0024752 k( 375) = ( 0.5000000 0.5000000 0.0322581), wk = 0.0024752 k( 376) = ( 0.5000000 0.5000000 0.0483871), wk = 0.0024752 k( 377) = ( 0.5000000 0.5000000 0.0645161), wk = 0.0024752 k( 378) = ( 0.5000000 0.5000000 0.0806452), wk = 0.0024752 k( 379) = ( 0.5000000 0.5000000 0.0967742), wk = 0.0024752 k( 380) = ( 0.5000000 0.5000000 0.1129032), wk = 0.0024752 k( 381) = ( 0.5000000 0.5000000 0.1290323), wk = 0.0024752 k( 382) = ( 0.5000000 0.5000000 0.1451613), wk = 0.0024752 k( 383) = ( 0.5000000 0.5000000 0.1612903), wk = 0.0024752 k( 384) = ( 0.5000000 0.5000000 0.1774194), wk = 0.0024752 k( 385) = ( 0.5000000 0.5000000 0.1935484), wk = 0.0024752 k( 386) = ( 0.5000000 0.5000000 0.2096774), wk = 0.0024752 k( 387) = ( 0.5000000 0.5000000 0.2258064), wk = 0.0024752 k( 388) = ( 0.5000000 0.5000000 0.2419355), wk = 0.0024752 k( 389) = ( 0.5000000 0.5000000 0.2580645), wk = 0.0024752 k( 390) = ( 0.5000000 0.5000000 0.2741936), wk = 0.0024752 k( 391) = ( 0.5000000 0.5000000 0.2903226), wk = 0.0024752 k( 392) = ( 0.5000000 0.5000000 0.3064516), wk = 0.0024752 k( 393) = ( 0.5000000 0.5000000 0.3225807), wk = 0.0024752 k( 394) = ( 0.5000000 0.5000000 0.3387097), wk = 0.0024752 k( 395) = ( 0.5000000 0.5000000 0.3548387), wk = 0.0024752 k( 396) = ( 0.5000000 0.5000000 0.3709677), wk = 0.0024752 k( 397) = ( 0.5000000 0.5000000 0.3870968), wk = 0.0024752 k( 398) = ( 0.5000000 0.5000000 0.4032258), wk = 0.0024752 k( 399) = ( 0.5000000 0.5000000 0.4193548), wk = 0.0024752 k( 400) = ( 0.5000000 0.5000000 0.4354839), wk = 0.0024752 k( 401) = ( 0.5000000 0.5000000 0.4516129), wk = 0.0024752 k( 402) = ( 0.5000000 0.5000000 0.4677419), wk = 0.0024752 k( 403) = ( 0.5000000 0.5000000 0.4838710), wk = 0.0024752 k( 404) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024752 Dense grid: 43959 G-vectors FFT dimensions: ( 40, 40, 60) Smooth grid: 21311 G-vectors FFT dimensions: ( 32, 32, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 156, 40) NL pseudopotentials 0.10 Mb ( 78, 88) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1223) G-vector shells 0.00 Mb ( 567) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 156, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.11 Mb ( 88, 2, 40) The potential is recalculated from file : ./ZrO2.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 1.3 secs Computing kpt #: 2 total cpu time spent up to now is 1.7 secs Computing kpt #: 3 total cpu time spent up to now is 2.0 secs Computing kpt #: 4 total cpu time spent up to now is 2.3 secs Computing kpt #: 5 total cpu time spent up to now is 2.6 secs Computing kpt #: 6 total cpu time spent up to now is 2.9 secs Computing kpt #: 7 total cpu time spent up to now is 3.2 secs Computing kpt #: 8 total cpu time spent up to now is 3.5 secs Computing kpt #: 9 total cpu time spent up to now is 3.8 secs Computing kpt #: 10 total cpu time spent up to now is 4.1 secs Computing kpt #: 11 total cpu time spent up to now is 4.4 secs Computing kpt #: 12 total cpu time spent up to now is 4.7 secs Computing kpt #: 13 total cpu time spent up to now is 4.9 secs Computing kpt #: 14 total cpu time spent up to now is 5.2 secs Computing kpt #: 15 total cpu time spent up to now is 5.5 secs Computing kpt #: 16 total cpu time spent up to now is 5.8 secs Computing kpt #: 17 total cpu time spent up to now is 6.0 secs Computing kpt #: 18 total cpu time spent up to now is 6.3 secs Computing kpt #: 19 total cpu time spent up to now is 6.6 secs Computing kpt #: 20 total cpu time spent up to now is 6.9 secs Computing kpt #: 21 total cpu time spent up to now is 7.2 secs Computing kpt #: 22 total cpu time spent up to now is 7.5 secs Computing kpt #: 23 total cpu time spent up to now is 7.8 secs Computing kpt #: 24 total cpu time spent up to now is 8.5 secs Computing kpt #: 25 total cpu time spent up to now is 8.9 secs Computing kpt #: 26 total cpu time spent up to now is 9.4 secs Computing kpt #: 27 total cpu time spent up to now is 9.8 secs Computing kpt #: 28 total cpu time spent up to now is 10.1 secs Computing kpt #: 29 total cpu time spent up to now is 10.6 secs Computing kpt #: 30 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 11.5 secs Computing kpt #: 31 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 12.3 secs Computing kpt #: 32 total cpu time spent up to now is 12.7 secs Computing kpt #: 33 total cpu time spent up to now is 13.0 secs Computing kpt #: 34 total cpu time spent up to now is 13.3 secs Computing kpt #: 35 total cpu time spent up to now is 13.6 secs Computing kpt #: 36 total cpu time spent up to now is 13.8 secs Computing kpt #: 37 total cpu time spent up to now is 14.1 secs Computing kpt #: 38 total cpu time spent up to now is 14.4 secs Computing kpt #: 39 total cpu time spent up to now is 14.6 secs Computing kpt #: 40 total cpu time spent up to now is 14.9 secs Computing kpt #: 41 total cpu time spent up to now is 15.2 secs Computing kpt #: 42 total cpu time spent up to now is 15.5 secs Computing kpt #: 43 total cpu time spent up to now is 15.7 secs Computing kpt #: 44 total cpu time spent up to now is 16.0 secs Computing kpt #: 45 total cpu time spent up to now is 16.3 secs Computing kpt #: 46 total cpu time spent up to now is 16.5 secs Computing kpt #: 47 total cpu time spent up to now is 16.8 secs Computing kpt #: 48 total cpu time spent up to now is 17.1 secs Computing kpt #: 49 total cpu time spent up to now is 17.3 secs Computing kpt #: 50 total cpu time spent up to now is 17.6 secs Computing kpt #: 51 total cpu time spent up to now is 17.8 secs Computing kpt #: 52 total cpu time spent up to now is 18.1 secs Computing kpt #: 53 total cpu time spent up to now is 18.4 secs Computing kpt #: 54 total cpu time spent up to now is 18.6 secs Computing kpt #: 55 total cpu time spent up to now is 18.9 secs Computing kpt #: 56 total cpu time spent up to now is 19.2 secs Computing kpt #: 57 total cpu time spent up to now is 19.5 secs Computing kpt #: 58 total cpu time spent up to now is 19.7 secs Computing kpt #: 59 total cpu time spent up to now is 20.0 secs Computing kpt #: 60 total cpu time spent up to now is 20.3 secs Computing kpt #: 61 total cpu time spent up to now is 20.6 secs Computing kpt #: 62 total cpu time spent up to now is 20.9 secs Computing kpt #: 63 total cpu time spent up to now is 21.2 secs Computing kpt #: 64 total cpu time spent up to now is 21.4 secs Computing kpt #: 65 total cpu time spent up to now is 21.7 secs Computing kpt #: 66 total cpu time spent up to now is 22.0 secs Computing kpt #: 67 total cpu time spent up to now is 22.3 secs Computing kpt #: 68 total cpu time spent up to now is 22.5 secs Computing kpt #: 69 total cpu time spent up to now is 22.8 secs Computing kpt #: 70 total cpu time spent up to now is 23.1 secs Computing kpt #: 71 total cpu time spent up to now is 23.4 secs Computing kpt #: 72 total cpu time spent up to now is 23.7 secs Computing kpt #: 73 total cpu time spent up to now is 24.1 secs Computing kpt #: 74 total cpu time spent up to now is 24.5 secs Computing kpt #: 75 total cpu time spent up to now is 24.7 secs Computing kpt #: 76 total cpu time spent up to now is 25.0 secs Computing kpt #: 77 total cpu time spent up to now is 25.3 secs Computing kpt #: 78 total cpu time spent up to now is 25.7 secs Computing kpt #: 79 total cpu time spent up to now is 26.0 secs Computing kpt #: 80 total cpu time spent up to now is 26.4 secs Computing kpt #: 81 total cpu time spent up to now is 26.8 secs Computing kpt #: 82 total cpu time spent up to now is 27.3 secs Computing kpt #: 83 total cpu time spent up to now is 27.7 secs Computing kpt #: 84 total cpu time spent up to now is 28.1 secs Computing kpt #: 85 total cpu time spent up to now is 28.5 secs Computing kpt #: 86 total cpu time spent up to now is 28.9 secs Computing kpt #: 87 total cpu time spent up to now is 29.3 secs Computing kpt #: 88 total cpu time spent up to now is 29.7 secs Computing kpt #: 89 total cpu time spent up to now is 30.0 secs Computing kpt #: 90 total cpu time spent up to now is 30.4 secs Computing kpt #: 91 total cpu time spent up to now is 30.8 secs Computing kpt #: 92 total cpu time spent up to now is 31.1 secs Computing kpt #: 93 total cpu time spent up to now is 31.4 secs Computing kpt #: 94 total cpu time spent up to now is 31.8 secs Computing kpt #: 95 total cpu time spent up to now is 32.2 secs Computing kpt #: 96 total cpu time spent up to now is 32.6 secs Computing kpt #: 97 total cpu time spent up to now is 33.1 secs Computing kpt #: 98 total cpu time spent up to now is 33.5 secs Computing kpt #: 99 total cpu time spent up to now is 34.0 secs Computing kpt #: 100 total cpu time spent up to now is 34.4 secs Computing kpt #: 101 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 35.3 secs Computing kpt #: 102 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 36.2 secs Computing kpt #: 103 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 37.0 secs Computing kpt #: 104 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 37.9 secs Computing kpt #: 105 total cpu time spent up to now is 38.5 secs Computing kpt #: 106 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 39.4 secs Computing kpt #: 107 total cpu time spent up to now is 40.0 secs Computing kpt #: 108 total cpu time spent up to now is 40.8 secs Computing kpt #: 109 total cpu time spent up to now is 41.5 secs Computing kpt #: 110 total cpu time spent up to now is 41.9 secs Computing kpt #: 111 total cpu time spent up to now is 42.3 secs Computing kpt #: 112 total cpu time spent up to now is 42.9 secs Computing kpt #: 113 total cpu time spent up to now is 43.3 secs Computing kpt #: 114 total cpu time spent up to now is 43.7 secs Computing kpt #: 115 total cpu time spent up to now is 44.2 secs Computing kpt #: 116 total cpu time spent up to now is 44.5 secs Computing kpt #: 117 total cpu time spent up to now is 44.8 secs Computing kpt #: 118 total cpu time spent up to now is 45.2 secs Computing kpt #: 119 total cpu time spent up to now is 45.5 secs Computing kpt #: 120 total cpu time spent up to now is 45.8 secs Computing kpt #: 121 total cpu time spent up to now is 46.2 secs Computing kpt #: 122 total cpu time spent up to now is 46.5 secs Computing kpt #: 123 total cpu time spent up to now is 46.8 secs Computing kpt #: 124 total cpu time spent up to now is 47.2 secs Computing kpt #: 125 total cpu time spent up to now is 47.5 secs Computing kpt #: 126 total cpu time spent up to now is 47.9 secs Computing kpt #: 127 total cpu time spent up to now is 48.2 secs Computing kpt #: 128 total cpu time spent up to now is 48.5 secs Computing kpt #: 129 total cpu time spent up to now is 48.9 secs Computing kpt #: 130 total cpu time spent up to now is 49.2 secs Computing kpt #: 131 total cpu time spent up to now is 49.5 secs Computing kpt #: 132 total cpu time spent up to now is 49.9 secs Computing kpt #: 133 total cpu time spent up to now is 50.3 secs Computing kpt #: 134 total cpu time spent up to now is 50.8 secs Computing kpt #: 135 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 51.6 secs Computing kpt #: 136 total cpu time spent up to now is 52.0 secs Computing kpt #: 137 total cpu time spent up to now is 52.3 secs Computing kpt #: 138 total cpu time spent up to now is 52.6 secs Computing kpt #: 139 total cpu time spent up to now is 52.9 secs Computing kpt #: 140 total cpu time spent up to now is 53.2 secs Computing kpt #: 141 total cpu time spent up to now is 53.5 secs Computing kpt #: 142 total cpu time spent up to now is 53.8 secs Computing kpt #: 143 total cpu time spent up to now is 54.1 secs Computing kpt #: 144 total cpu time spent up to now is 54.4 secs Computing kpt #: 145 total cpu time spent up to now is 54.7 secs Computing kpt #: 146 total cpu time spent up to now is 55.0 secs Computing kpt #: 147 total cpu time spent up to now is 55.3 secs Computing kpt #: 148 total cpu time spent up to now is 55.6 secs Computing kpt #: 149 total cpu time spent up to now is 55.9 secs Computing kpt #: 150 total cpu time spent up to now is 56.2 secs Computing kpt #: 151 total cpu time spent up to now is 56.5 secs Computing kpt #: 152 total cpu time spent up to now is 56.8 secs Computing kpt #: 153 total cpu time spent up to now is 57.1 secs Computing kpt #: 154 total cpu time spent up to now is 57.4 secs Computing kpt #: 155 total cpu time spent up to now is 57.7 secs Computing kpt #: 156 total cpu time spent up to now is 58.0 secs Computing kpt #: 157 total cpu time spent up to now is 58.3 secs Computing kpt #: 158 total cpu time spent up to now is 58.6 secs Computing kpt #: 159 total cpu time spent up to now is 58.8 secs Computing kpt #: 160 total cpu time spent up to now is 59.1 secs Computing kpt #: 161 total cpu time spent up to now is 59.4 secs Computing kpt #: 162 total cpu time spent up to now is 59.7 secs Computing kpt #: 163 total cpu time spent up to now is 60.0 secs Computing kpt #: 164 total cpu time spent up to now is 60.3 secs Computing kpt #: 165 total cpu time spent up to now is 60.6 secs Computing kpt #: 166 total cpu time spent up to now is 60.9 secs Computing kpt #: 167 total cpu time spent up to now is 61.2 secs Computing kpt #: 168 total cpu time spent up to now is 61.5 secs Computing kpt #: 169 total cpu time spent up to now is 61.8 secs Computing kpt #: 170 total cpu time spent up to now is 62.1 secs Computing kpt #: 171 total cpu time spent up to now is 62.4 secs Computing kpt #: 172 total cpu time spent up to now is 62.6 secs Computing kpt #: 173 total cpu time spent up to now is 62.9 secs Computing kpt #: 174 total cpu time spent up to now is 63.3 secs Computing kpt #: 175 total cpu time spent up to now is 63.6 secs Computing kpt #: 176 total cpu time spent up to now is 63.8 secs Computing kpt #: 177 total cpu time spent up to now is 64.1 secs Computing kpt #: 178 total cpu time spent up to now is 64.5 secs Computing kpt #: 179 total cpu time spent up to now is 64.8 secs Computing kpt #: 180 total cpu time spent up to now is 65.1 secs Computing kpt #: 181 total cpu time spent up to now is 65.4 secs Computing kpt #: 182 total cpu time spent up to now is 65.7 secs Computing kpt #: 183 total cpu time spent up to now is 66.0 secs Computing kpt #: 184 total cpu time spent up to now is 66.3 secs Computing kpt #: 185 total cpu time spent up to now is 66.5 secs Computing kpt #: 186 total cpu time spent up to now is 66.8 secs Computing kpt #: 187 total cpu time spent up to now is 67.1 secs Computing kpt #: 188 total cpu time spent up to now is 67.4 secs Computing kpt #: 189 total cpu time spent up to now is 67.6 secs Computing kpt #: 190 total cpu time spent up to now is 67.9 secs Computing kpt #: 191 total cpu time spent up to now is 68.2 secs Computing kpt #: 192 total cpu time spent up to now is 68.4 secs Computing kpt #: 193 total cpu time spent up to now is 68.7 secs Computing kpt #: 194 total cpu time spent up to now is 69.0 secs Computing kpt #: 195 total cpu time spent up to now is 69.3 secs Computing kpt #: 196 total cpu time spent up to now is 69.6 secs Computing kpt #: 197 total cpu time spent up to now is 69.9 secs Computing kpt #: 198 total cpu time spent up to now is 70.1 secs Computing kpt #: 199 total cpu time spent up to now is 70.4 secs Computing kpt #: 200 total cpu time spent up to now is 70.7 secs Computing kpt #: 201 total cpu time spent up to now is 71.0 secs Computing kpt #: 202 total cpu time spent up to now is 71.3 secs Computing kpt #: 203 total cpu time spent up to now is 71.5 secs Computing kpt #: 204 total cpu time spent up to now is 71.8 secs Computing kpt #: 205 total cpu time spent up to now is 72.1 secs Computing kpt #: 206 total cpu time spent up to now is 72.4 secs Computing kpt #: 207 total cpu time spent up to now is 72.7 secs Computing kpt #: 208 total cpu time spent up to now is 73.0 secs Computing kpt #: 209 total cpu time spent up to now is 73.3 secs Computing kpt #: 210 total cpu time spent up to now is 73.6 secs Computing kpt #: 211 total cpu time spent up to now is 73.9 secs Computing kpt #: 212 total cpu time spent up to now is 74.2 secs Computing kpt #: 213 total cpu time spent up to now is 74.5 secs Computing kpt #: 214 total cpu time spent up to now is 74.7 secs Computing kpt #: 215 total cpu time spent up to now is 75.0 secs Computing kpt #: 216 total cpu time spent up to now is 75.3 secs Computing kpt #: 217 total cpu time spent up to now is 75.5 secs Computing kpt #: 218 total cpu time spent up to now is 75.8 secs Computing kpt #: 219 total cpu time spent up to now is 76.1 secs Computing kpt #: 220 total cpu time spent up to now is 76.3 secs Computing kpt #: 221 total cpu time spent up to now is 76.6 secs Computing kpt #: 222 total cpu time spent up to now is 76.9 secs Computing kpt #: 223 total cpu time spent up to now is 77.1 secs Computing kpt #: 224 total cpu time spent up to now is 77.4 secs Computing kpt #: 225 total cpu time spent up to now is 77.6 secs Computing kpt #: 226 total cpu time spent up to now is 77.9 secs Computing kpt #: 227 total cpu time spent up to now is 78.1 secs Computing kpt #: 228 total cpu time spent up to now is 78.4 secs Computing kpt #: 229 total cpu time spent up to now is 78.6 secs Computing kpt #: 230 total cpu time spent up to now is 78.9 secs Computing kpt #: 231 total cpu time spent up to now is 79.1 secs Computing kpt #: 232 total cpu time spent up to now is 79.4 secs Computing kpt #: 233 total cpu time spent up to now is 79.6 secs Computing kpt #: 234 total cpu time spent up to now is 79.9 secs Computing kpt #: 235 total cpu time spent up to now is 80.2 secs Computing kpt #: 236 total cpu time spent up to now is 80.4 secs Computing kpt #: 237 total cpu time spent up to now is 80.7 secs Computing kpt #: 238 total cpu time spent up to now is 80.9 secs Computing kpt #: 239 total cpu time spent up to now is 81.2 secs Computing kpt #: 240 total cpu time spent up to now is 81.5 secs Computing kpt #: 241 total cpu time spent up to now is 81.8 secs Computing kpt #: 242 total cpu time spent up to now is 82.1 secs Computing kpt #: 243 total cpu time spent up to now is 82.3 secs Computing kpt #: 244 total cpu time spent up to now is 82.6 secs Computing kpt #: 245 total cpu time spent up to now is 82.8 secs Computing kpt #: 246 total cpu time spent up to now is 83.1 secs Computing kpt #: 247 total cpu time spent up to now is 83.3 secs Computing kpt #: 248 total cpu time spent up to now is 83.6 secs Computing kpt #: 249 total cpu time spent up to now is 83.9 secs Computing kpt #: 250 total cpu time spent up to now is 84.2 secs Computing kpt #: 251 total cpu time spent up to now is 84.4 secs Computing kpt #: 252 total cpu time spent up to now is 84.7 secs Computing kpt #: 253 total cpu time spent up to now is 85.0 secs Computing kpt #: 254 total cpu time spent up to now is 85.3 secs Computing kpt #: 255 total cpu time spent up to now is 85.6 secs Computing kpt #: 256 total cpu time spent up to now is 85.9 secs Computing kpt #: 257 total cpu time spent up to now is 86.2 secs Computing kpt #: 258 total cpu time spent up to now is 86.6 secs Computing kpt #: 259 total cpu time spent up to now is 87.0 secs Computing kpt #: 260 total cpu time spent up to now is 87.3 secs Computing kpt #: 261 total cpu time spent up to now is 87.8 secs Computing kpt #: 262 total cpu time spent up to now is 88.1 secs Computing kpt #: 263 total cpu time spent up to now is 88.5 secs Computing kpt #: 264 total cpu time spent up to now is 88.9 secs Computing kpt #: 265 total cpu time spent up to now is 89.3 secs Computing kpt #: 266 total cpu time spent up to now is 89.7 secs Computing kpt #: 267 total cpu time spent up to now is 90.1 secs Computing kpt #: 268 total cpu time spent up to now is 90.6 secs Computing kpt #: 269 total cpu time spent up to now is 91.0 secs Computing kpt #: 270 total cpu time spent up to now is 91.4 secs Computing kpt #: 271 total cpu time spent up to now is 91.9 secs Computing kpt #: 272 total cpu time spent up to now is 92.4 secs Computing kpt #: 273 total cpu time spent up to now is 92.8 secs Computing kpt #: 274 total cpu time spent up to now is 93.3 secs Computing kpt #: 275 total cpu time spent up to now is 93.8 secs Computing kpt #: 276 total cpu time spent up to now is 94.3 secs Computing kpt #: 277 total cpu time spent up to now is 95.0 secs Computing kpt #: 278 total cpu time spent up to now is 95.5 secs Computing kpt #: 279 total cpu time spent up to now is 96.0 secs Computing kpt #: 280 total cpu time spent up to now is 96.4 secs Computing kpt #: 281 total cpu time spent up to now is 96.9 secs Computing kpt #: 282 total cpu time spent up to now is 97.4 secs Computing kpt #: 283 total cpu time spent up to now is 97.8 secs Computing kpt #: 284 total cpu time spent up to now is 98.3 secs Computing kpt #: 285 total cpu time spent up to now is 98.7 secs Computing kpt #: 286 total cpu time spent up to now is 99.2 secs Computing kpt #: 287 total cpu time spent up to now is 99.6 secs Computing kpt #: 288 total cpu time spent up to now is 100.0 secs Computing kpt #: 289 total cpu time spent up to now is 100.5 secs Computing kpt #: 290 total cpu time spent up to now is 100.9 secs Computing kpt #: 291 total cpu time spent up to now is 101.3 secs Computing kpt #: 292 total cpu time spent up to now is 101.8 secs Computing kpt #: 293 total cpu time spent up to now is 102.2 secs Computing kpt #: 294 total cpu time spent up to now is 102.6 secs Computing kpt #: 295 total cpu time spent up to now is 103.0 secs Computing kpt #: 296 total cpu time spent up to now is 103.5 secs Computing kpt #: 297 total cpu time spent up to now is 103.8 secs Computing kpt #: 298 total cpu time spent up to now is 104.1 secs Computing kpt #: 299 total cpu time spent up to now is 104.5 secs Computing kpt #: 300 total cpu time spent up to now is 104.8 secs Computing kpt #: 301 total cpu time spent up to now is 105.1 secs Computing kpt #: 302 total cpu time spent up to now is 105.4 secs Computing kpt #: 303 total cpu time spent up to now is 105.7 secs Computing kpt #: 304 total cpu time spent up to now is 106.0 secs Computing kpt #: 305 total cpu time spent up to now is 106.3 secs Computing kpt #: 306 total cpu time spent up to now is 106.6 secs Computing kpt #: 307 total cpu time spent up to now is 107.0 secs Computing kpt #: 308 total cpu time spent up to now is 107.3 secs Computing kpt #: 309 total cpu time spent up to now is 107.6 secs Computing kpt #: 310 total cpu time spent up to now is 107.9 secs Computing kpt #: 311 total cpu time spent up to now is 108.3 secs Computing kpt #: 312 total cpu time spent up to now is 108.6 secs Computing kpt #: 313 total cpu time spent up to now is 108.9 secs Computing kpt #: 314 total cpu time spent up to now is 109.2 secs Computing kpt #: 315 total cpu time spent up to now is 109.5 secs Computing kpt #: 316 total cpu time spent up to now is 109.8 secs Computing kpt #: 317 total cpu time spent up to now is 110.1 secs Computing kpt #: 318 total cpu time spent up to now is 110.4 secs Computing kpt #: 319 total cpu time spent up to now is 110.7 secs Computing kpt #: 320 total cpu time spent up to now is 111.0 secs Computing kpt #: 321 total cpu time spent up to now is 111.3 secs Computing kpt #: 322 total cpu time spent up to now is 111.7 secs Computing kpt #: 323 total cpu time spent up to now is 111.9 secs Computing kpt #: 324 total cpu time spent up to now is 112.2 secs Computing kpt #: 325 total cpu time spent up to now is 112.5 secs Computing kpt #: 326 total cpu time spent up to now is 112.8 secs Computing kpt #: 327 total cpu time spent up to now is 113.1 secs Computing kpt #: 328 total cpu time spent up to now is 113.4 secs Computing kpt #: 329 total cpu time spent up to now is 113.6 secs Computing kpt #: 330 total cpu time spent up to now is 113.9 secs Computing kpt #: 331 total cpu time spent up to now is 114.2 secs Computing kpt #: 332 total cpu time spent up to now is 114.5 secs Computing kpt #: 333 total cpu time spent up to now is 114.7 secs Computing kpt #: 334 total cpu time spent up to now is 115.0 secs Computing kpt #: 335 total cpu time spent up to now is 115.3 secs Computing kpt #: 336 total cpu time spent up to now is 115.6 secs Computing kpt #: 337 total cpu time spent up to now is 115.8 secs Computing kpt #: 338 total cpu time spent up to now is 116.1 secs Computing kpt #: 339 total cpu time spent up to now is 116.4 secs Computing kpt #: 340 total cpu time spent up to now is 116.8 secs Computing kpt #: 341 total cpu time spent up to now is 117.0 secs Computing kpt #: 342 total cpu time spent up to now is 117.3 secs Computing kpt #: 343 total cpu time spent up to now is 117.6 secs Computing kpt #: 344 total cpu time spent up to now is 117.9 secs Computing kpt #: 345 total cpu time spent up to now is 118.1 secs Computing kpt #: 346 total cpu time spent up to now is 118.4 secs Computing kpt #: 347 total cpu time spent up to now is 118.7 secs Computing kpt #: 348 total cpu time spent up to now is 118.9 secs Computing kpt #: 349 total cpu time spent up to now is 119.2 secs Computing kpt #: 350 total cpu time spent up to now is 119.5 secs Computing kpt #: 351 total cpu time spent up to now is 119.7 secs Computing kpt #: 352 total cpu time spent up to now is 120.0 secs Computing kpt #: 353 total cpu time spent up to now is 120.3 secs Computing kpt #: 354 total cpu time spent up to now is 120.6 secs Computing kpt #: 355 total cpu time spent up to now is 120.8 secs Computing kpt #: 356 total cpu time spent up to now is 121.1 secs Computing kpt #: 357 total cpu time spent up to now is 121.3 secs Computing kpt #: 358 total cpu time spent up to now is 121.6 secs Computing kpt #: 359 total cpu time spent up to now is 121.9 secs Computing kpt #: 360 total cpu time spent up to now is 122.2 secs Computing kpt #: 361 total cpu time spent up to now is 122.4 secs Computing kpt #: 362 total cpu time spent up to now is 122.7 secs Computing kpt #: 363 total cpu time spent up to now is 122.9 secs Computing kpt #: 364 total cpu time spent up to now is 123.2 secs Computing kpt #: 365 total cpu time spent up to now is 123.5 secs Computing kpt #: 366 total cpu time spent up to now is 123.7 secs Computing kpt #: 367 total cpu time spent up to now is 124.0 secs Computing kpt #: 368 total cpu time spent up to now is 124.3 secs Computing kpt #: 369 total cpu time spent up to now is 124.5 secs Computing kpt #: 370 total cpu time spent up to now is 124.8 secs Computing kpt #: 371 total cpu time spent up to now is 125.0 secs Computing kpt #: 372 total cpu time spent up to now is 125.3 secs Computing kpt #: 373 total cpu time spent up to now is 125.6 secs Computing kpt #: 374 total cpu time spent up to now is 125.9 secs Computing kpt #: 375 total cpu time spent up to now is 126.2 secs Computing kpt #: 376 total cpu time spent up to now is 126.5 secs Computing kpt #: 377 total cpu time spent up to now is 126.9 secs Computing kpt #: 378 total cpu time spent up to now is 127.3 secs Computing kpt #: 379 total cpu time spent up to now is 127.6 secs Computing kpt #: 380 total cpu time spent up to now is 127.9 secs Computing kpt #: 381 total cpu time spent up to now is 128.3 secs Computing kpt #: 382 total cpu time spent up to now is 128.7 secs Computing kpt #: 383 total cpu time spent up to now is 129.1 secs Computing kpt #: 384 total cpu time spent up to now is 129.4 secs Computing kpt #: 385 total cpu time spent up to now is 129.8 secs Computing kpt #: 386 total cpu time spent up to now is 130.3 secs Computing kpt #: 387 total cpu time spent up to now is 130.7 secs Computing kpt #: 388 total cpu time spent up to now is 131.1 secs Computing kpt #: 389 total cpu time spent up to now is 131.6 secs Computing kpt #: 390 total cpu time spent up to now is 132.0 secs Computing kpt #: 391 total cpu time spent up to now is 132.4 secs Computing kpt #: 392 total cpu time spent up to now is 132.8 secs Computing kpt #: 393 total cpu time spent up to now is 133.3 secs Computing kpt #: 394 total cpu time spent up to now is 133.7 secs Computing kpt #: 395 total cpu time spent up to now is 134.1 secs Computing kpt #: 396 total cpu time spent up to now is 134.6 secs Computing kpt #: 397 total cpu time spent up to now is 135.0 secs Computing kpt #: 398 total cpu time spent up to now is 135.4 secs Computing kpt #: 399 total cpu time spent up to now is 136.1 secs Computing kpt #: 400 total cpu time spent up to now is 136.6 secs Computing kpt #: 401 total cpu time spent up to now is 137.1 secs Computing kpt #: 402 total cpu time spent up to now is 137.5 secs Computing kpt #: 403 total cpu time spent up to now is 138.0 secs Computing kpt #: 404 total cpu time spent up to now is 138.5 secs ethr = 3.13E-08, avg # of iterations = 30.6 total cpu time spent up to now is 138.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2685 PWs) bands (ev): -10.4701 -10.4701 -10.0516 -10.0516 -9.5367 -9.5367 -9.3847 -9.3847 3.0058 3.0058 4.6756 4.6756 5.7139 5.7139 5.7949 5.7949 6.3972 6.3972 6.4371 6.4371 6.5271 6.5271 6.8353 6.8353 6.9523 6.9523 7.3051 7.3051 7.8920 7.8920 8.0588 8.0588 10.6501 10.6501 11.4847 11.4847 12.5628 12.5628 12.8151 12.8151 k = 0.0000 0.0114-0.0000 ( 2687 PWs) bands (ev): -10.4688 -10.4688 -10.0506 -10.0506 -9.5355 -9.5355 -9.3837 -9.3837 3.0049 3.0049 4.6703 4.6703 5.7122 5.7122 5.7933 5.7933 6.3901 6.3901 6.4295 6.4295 6.5356 6.5356 6.8316 6.8316 6.9470 6.9470 7.3170 7.3170 7.8903 7.8903 8.0570 8.0570 10.6511 10.6511 11.4910 11.4910 12.5571 12.5571 12.8094 12.8094 k = 0.0000 0.0227-0.0000 ( 2681 PWs) bands (ev): -10.4649 -10.4649 -10.0474 -10.0474 -9.5319 -9.5319 -9.3806 -9.3806 3.0020 3.0020 4.6546 4.6546 5.7069 5.7069 5.7886 5.7886 6.3698 6.3698 6.4126 6.4126 6.5543 6.5543 6.8195 6.8195 6.9351 6.9351 7.3495 7.3495 7.8850 7.8850 8.0519 8.0519 10.6541 10.6541 11.5098 11.5098 12.5423 12.5423 12.7756 12.7756 k = 0.0000 0.0341-0.0000 ( 2685 PWs) bands (ev): -10.4585 -10.4585 -10.0424 -10.0424 -9.5258 -9.5258 -9.3754 -9.3754 2.9972 2.9972 4.6289 4.6289 5.6979 5.6979 5.7809 5.7809 6.3397 6.3397 6.3907 6.3907 6.5758 6.5758 6.7980 6.7980 6.9240 6.9240 7.3961 7.3961 7.8759 7.8759 8.0436 8.0436 10.6590 10.6590 11.5409 11.5409 12.5225 12.5225 12.7152 12.7152 k = 0.0000 0.0455-0.0000 ( 2685 PWs) bands (ev): -10.4496 -10.4496 -10.0355 -10.0355 -9.5171 -9.5171 -9.3680 -9.3680 2.9905 2.9905 4.5938 4.5938 5.6847 5.6847 5.7701 5.7701 6.3038 6.3038 6.3633 6.3633 6.5966 6.5966 6.7685 6.7685 6.9175 6.9175 7.4506 7.4506 7.8627 7.8627 8.0326 8.0326 10.6655 10.6655 11.5839 11.5839 12.5012 12.5012 12.6422 12.6422 k = 0.0000 0.0568-0.0000 ( 2685 PWs) bands (ev): -10.4383 -10.4383 -10.0269 -10.0269 -9.5056 -9.5056 -9.3584 -9.3584 2.9821 2.9821 4.5503 4.5503 5.6671 5.6671 5.7562 5.7562 6.2641 6.2641 6.3301 6.3301 6.6154 6.6154 6.7347 6.7347 6.9151 6.9151 7.5091 7.5091 7.8451 7.8451 8.0197 8.0197 10.6733 10.6733 11.6381 11.6381 12.4800 12.4800 12.5631 12.5631 k = 0.0000 0.0682-0.0000 ( 2681 PWs) bands (ev): -10.4248 -10.4248 -10.0170 -10.0170 -9.4912 -9.4912 -9.3465 -9.3465 2.9719 2.9719 4.4992 4.4992 5.6451 5.6451 5.7390 5.7390 6.2219 6.2219 6.2910 6.2910 6.6313 6.6313 6.6997 6.6997 6.9158 6.9158 7.5683 7.5683 7.8227 7.8227 8.0055 8.0055 10.6822 10.6822 11.7029 11.7029 12.4550 12.4550 12.4864 12.4864 k = 0.0000 0.0795-0.0000 ( 2681 PWs) bands (ev): -10.4093 -10.4093 -10.0060 -10.0060 -9.4736 -9.4736 -9.3321 -9.3321 2.9600 2.9600 4.4416 4.4416 5.6187 5.6187 5.7181 5.7181 6.1775 6.1775 6.2464 6.2464 6.6437 6.6437 6.6658 6.6658 6.9186 6.9186 7.6252 7.6252 7.7956 7.7956 7.9908 7.9908 10.6919 10.6919 11.7776 11.7776 12.3895 12.3895 12.4519 12.4519 k = 0.0000 0.0909-0.0000 ( 2679 PWs) bands (ev): -10.3919 -10.3919 -9.9942 -9.9942 -9.4526 -9.4526 -9.3153 -9.3153 2.9465 2.9465 4.3785 4.3785 5.5883 5.5883 5.6931 5.6931 6.1313 6.1313 6.1969 6.1969 6.6317 6.6317 6.6542 6.6542 6.9229 6.9229 7.6749 7.6749 7.7665 7.7665 7.9762 7.9762 10.7021 10.7021 11.8611 11.8611 12.3087 12.3087 12.4369 12.4369 k = 0.0000 0.1023-0.0000 ( 2683 PWs) bands (ev): -10.3728 -10.3728 -9.9819 -9.9819 -9.4281 -9.4281 -9.2958 -9.2958 2.9316 2.9316 4.3107 4.3107 5.5540 5.5540 5.6637 5.6637 6.0833 6.0833 6.1430 6.1430 6.6016 6.6016 6.6591 6.6591 6.9284 6.9284 7.6928 7.6928 7.7581 7.7581 7.9621 7.9621 10.7128 10.7128 11.9526 11.9526 12.2304 12.2304 12.4260 12.4260 k = 0.0000 0.1136-0.0000 ( 2679 PWs) bands (ev): -10.3523 -10.3523 -9.9695 -9.9695 -9.3997 -9.3997 -9.2736 -9.2736 2.9153 2.9153 4.2391 4.2391 5.5164 5.5164 5.6297 5.6297 6.0335 6.0335 6.0854 6.0854 6.5735 6.5735 6.6599 6.6599 6.9350 6.9350 7.6590 7.6590 7.7885 7.7885 7.9489 7.9489 10.7239 10.7239 12.0489 12.0489 12.1600 12.1600 12.4183 12.4183 k = 0.0000 0.1250-0.0000 ( 2675 PWs) bands (ev): -10.3306 -10.3306 -9.9571 -9.9571 -9.3673 -9.3673 -9.2484 -9.2484 2.8978 2.8978 4.1646 4.1646 5.4757 5.4757 5.5911 5.5911 5.9816 5.9816 6.0250 6.0250 6.5473 6.5473 6.6561 6.6561 6.9426 6.9426 7.6097 7.6097 7.8206 7.8206 7.9367 7.9367 10.7355 10.7355 12.0816 12.0816 12.1673 12.1673 12.4136 12.4136 k = 0.0000 0.1364-0.0000 ( 2675 PWs) bands (ev): -10.3080 -10.3080 -9.9451 -9.9451 -9.3309 -9.3309 -9.2201 -9.2201 2.8793 2.8793 4.0879 4.0879 5.4323 5.4323 5.5478 5.5478 5.9271 5.9271 5.9628 5.9628 6.5228 6.5228 6.6471 6.6471 6.9510 6.9510 7.5541 7.5541 7.8443 7.8443 7.9258 7.9258 10.7477 10.7477 12.0300 12.0300 12.2737 12.2737 12.4123 12.4123 k = 0.0000 0.1477-0.0000 ( 2667 PWs) bands (ev): -10.2848 -10.2848 -9.9336 -9.9336 -9.2904 -9.2904 -9.1886 -9.1886 2.8597 2.8597 4.0096 4.0096 5.3865 5.3865 5.5000 5.5000 5.8689 5.8689 5.9001 5.9001 6.4997 6.4997 6.6322 6.6322 6.9602 6.9602 7.4944 7.4944 7.8570 7.8570 7.9166 7.9166 10.7610 10.7610 11.9859 11.9859 12.3803 12.3803 12.4223 12.4223 k = 0.0000 0.1591-0.0000 ( 2671 PWs) bands (ev): -10.2612 -10.2612 -9.9228 -9.9228 -9.2459 -9.2459 -9.1539 -9.1539 2.8395 2.8395 3.9303 3.9303 5.3386 5.3386 5.4479 5.4479 5.8064 5.8064 5.8380 5.8380 6.4774 6.4774 6.6108 6.6108 6.9703 6.9703 7.4326 7.4326 7.8583 7.8583 7.9084 7.9084 10.7756 10.7756 11.9540 11.9540 12.4084 12.4084 12.5180 12.5180 k = 0.0000 0.1705-0.0000 ( 2667 PWs) bands (ev): -10.2375 -10.2375 -9.9127 -9.9127 -9.1974 -9.1974 -9.1157 -9.1157 2.8186 2.8186 3.8506 3.8506 5.2887 5.2887 5.3916 5.3916 5.7401 5.7401 5.7760 5.7760 6.4554 6.4554 6.5820 6.5820 6.9810 6.9810 7.3705 7.3705 7.8501 7.8501 7.8987 7.8987 10.7919 10.7919 11.9356 11.9356 12.4149 12.4149 12.6413 12.6413 k = 0.0000 0.1818-0.0000 ( 2667 PWs) bands (ev): -10.2139 -10.2139 -9.9033 -9.9033 -9.1452 -9.1452 -9.0741 -9.0741 2.7972 2.7972 3.7709 3.7709 5.2369 5.2369 5.3317 5.3317 5.6713 5.6713 5.7127 5.7127 6.4332 6.4332 6.5452 6.5452 6.9925 6.9925 7.3100 7.3100 7.8340 7.8340 7.8861 7.8861 10.8103 10.8103 11.9313 11.9313 12.4223 12.4223 12.7688 12.7688 k = 0.0000 0.1932-0.0000 ( 2667 PWs) bands (ev): -10.1906 -10.1906 -9.8948 -9.8948 -9.0894 -9.0894 -9.0289 -9.0289 2.7756 2.7756 3.6916 3.6916 5.1828 5.1828 5.2689 5.2689 5.6013 5.6013 5.6468 5.6468 6.4105 6.4105 6.4998 6.4998 7.0046 7.0046 7.2530 7.2530 7.8097 7.8097 7.8717 7.8717 10.8313 10.8313 11.9410 11.9410 12.4315 12.4315 12.8986 12.8986 k = 0.0000 0.2045-0.0000 ( 2671 PWs) bands (ev): -10.1679 -10.1679 -9.8870 -9.8870 -9.0305 -9.0305 -8.9802 -8.9802 2.7540 2.7540 3.6132 3.6132 5.1255 5.1255 5.2045 5.2045 5.5308 5.5308 5.5771 5.5771 6.3866 6.3866 6.4461 6.4461 7.0174 7.0174 7.2012 7.2012 7.7765 7.7765 7.8573 7.8573 10.8550 10.8550 11.9640 11.9640 12.4425 12.4425 13.0296 13.0296 k = 0.0000 0.2159-0.0000 ( 2665 PWs) bands (ev): -10.1458 -10.1458 -9.8799 -9.8799 -8.9687 -8.9687 -8.9280 -8.9280 2.7324 2.7324 3.5359 3.5359 5.0633 5.0633 5.1406 5.1406 5.4601 5.4601 5.5028 5.5028 6.3612 6.3612 6.3851 6.3851 7.0307 7.0307 7.1553 7.1553 7.7350 7.7350 7.8436 7.8436 10.8817 10.8817 11.9994 11.9994 12.4554 12.4554 13.1607 13.1607 k = 0.0000 0.2273-0.0000 ( 2671 PWs) bands (ev): -10.1245 -10.1245 -9.8735 -9.8735 -8.9046 -8.9046 -8.8723 -8.8723 2.7112 2.7112 3.4602 3.4602 4.9941 4.9941 5.0795 5.0795 5.3893 5.3893 5.4232 5.4232 6.3174 6.3174 6.3349 6.3349 7.0447 7.0447 7.1158 7.1158 7.6871 7.6871 7.8306 7.8306 10.9115 10.9115 12.0458 12.0458 12.4700 12.4700 13.2905 13.2905 k = 0.0000 0.2386-0.0000 ( 2675 PWs) bands (ev): -10.1041 -10.1041 -9.8678 -9.8678 -8.8387 -8.8387 -8.8129 -8.8129 2.6904 2.6904 3.3862 3.3862 4.9173 4.9173 5.0222 5.0222 5.3164 5.3164 5.3397 5.3397 6.2473 6.2473 6.3055 6.3055 7.0591 7.0591 7.0824 7.0824 7.6350 7.6350 7.8178 7.8178 10.9446 10.9446 12.1013 12.1013 12.4864 12.4864 13.4170 13.4170 k = 0.0000 0.2500-0.0000 ( 2671 PWs) bands (ev): -10.0847 -10.0847 -9.8626 -9.8626 -8.7719 -8.7719 -8.7496 -8.7496 2.6704 2.6704 3.3143 3.3143 4.8337 4.8337 4.9683 4.9683 5.2312 5.2312 5.2620 5.2620 6.1761 6.1761 6.2742 6.2742 7.0541 7.0541 7.0741 7.0741 7.5806 7.5806 7.8053 7.8053 10.9808 10.9808 12.1642 12.1642 12.5043 12.5043 13.5372 13.5372 k = 0.0000 0.2614-0.0000 ( 2663 PWs) bands (ev): -10.0662 -10.0662 -9.8580 -9.8580 -8.7049 -8.7049 -8.6826 -8.6826 2.6513 2.6513 3.2447 3.2447 4.7446 4.7446 4.9171 4.9171 5.1307 5.1307 5.1932 5.1932 6.1061 6.1061 6.2406 6.2406 7.0307 7.0307 7.0895 7.0895 7.5257 7.5257 7.7927 7.7927 11.0202 11.0202 12.2322 12.2322 12.5239 12.5239 13.6358 13.6361 k = 0.0000 0.2727-0.0000 ( 2669 PWs) bands (ev): -10.0486 -10.0486 -9.8540 -9.8540 -8.6374 -8.6374 -8.6126 -8.6126 2.6332 2.6332 3.1777 3.1777 4.6507 4.6507 4.8679 4.8679 5.0203 5.0203 5.1280 5.1280 6.0392 6.0392 6.2049 6.2049 7.0111 7.0111 7.1052 7.1052 7.4717 7.4717 7.7800 7.7800 11.0627 11.0627 12.3031 12.3031 12.5450 12.5450 13.6458 13.6458 k = 0.0000 0.2841-0.0000 ( 2669 PWs) bands (ev): -10.0321 -10.0321 -9.8504 -9.8504 -8.5693 -8.5693 -8.5406 -8.5406 2.6165 2.6165 3.1135 3.1135 4.5529 4.5529 4.8205 4.8205 4.9023 4.9023 5.0651 5.0651 5.9766 5.9766 6.1672 6.1672 6.9948 6.9948 7.1214 7.1214 7.4200 7.4200 7.7671 7.7671 11.1080 11.1080 12.3743 12.3743 12.5677 12.5677 13.6586 13.6586 k = 0.0000 0.2955-0.0000 ( 2661 PWs) bands (ev): -10.0165 -10.0165 -9.8473 -9.8473 -8.5005 -8.5005 -8.4677 -8.4677 2.6012 2.6012 3.0523 3.0523 4.4517 4.4517 4.7682 4.7682 4.7846 4.7846 5.0045 5.0045 5.9190 5.9190 6.1278 6.1278 6.9812 6.9812 7.1377 7.1377 7.3713 7.3713 7.7541 7.7541 11.1561 11.1561 12.4432 12.4432 12.5917 12.5917 13.6759 13.6759 k = 0.0000 0.3068-0.0000 ( 2669 PWs) bands (ev): -10.0018 -10.0018 -9.8446 -9.8446 -8.4311 -8.4311 -8.3945 -8.3945 2.5877 2.5877 2.9943 2.9943 4.3479 4.3479 4.6455 4.6455 4.7340 4.7340 4.9463 4.9463 5.8665 5.8665 6.0871 6.0871 6.9700 6.9700 7.1541 7.1541 7.3263 7.3263 7.7408 7.7408 11.2066 11.2066 12.5071 12.5071 12.6172 12.6172 13.6995 13.6995 k = 0.0000 0.3182-0.0000 ( 2665 PWs) bands (ev): -9.9880 -9.9880 -9.8423 -9.8423 -8.3616 -8.3616 -8.3216 -8.3216 2.5760 2.5760 2.9399 2.9399 4.2421 4.2421 4.5119 4.5119 4.6926 4.6926 4.8905 4.8905 5.8191 5.8191 6.0455 6.0455 6.9607 6.9607 7.1702 7.1702 7.2858 7.2858 7.7273 7.7273 11.2595 11.2595 12.5635 12.5635 12.6441 12.6441 13.7310 13.7310 k = 0.0000 0.3295-0.0000 ( 2665 PWs) bands (ev): -9.9750 -9.9750 -9.8404 -9.8404 -8.2922 -8.2922 -8.2496 -8.2496 2.5665 2.5665 2.8892 2.8892 4.1350 4.1350 4.3757 4.3757 4.6537 4.6537 4.8373 4.8373 5.7765 5.7765 6.0037 6.0037 6.9532 6.9532 7.1843 7.1843 7.2513 7.2513 7.7134 7.7134 11.3144 11.3144 12.6100 12.6100 12.6721 12.6721 13.7736 13.7761 k = 0.0000 0.3409-0.0000 ( 2661 PWs) bands (ev): -9.9628 -9.9628 -9.8389 -9.8389 -8.2235 -8.2235 -8.1790 -8.1790 2.5593 2.5593 2.8425 2.8425 4.0274 4.0274 4.2387 4.2387 4.6171 4.6171 4.7867 4.7867 5.7384 5.7384 5.9620 5.9620 6.9473 6.9473 7.1881 7.1881 7.2309 7.2309 7.6993 7.6993 11.3713 11.3713 12.6455 12.6455 12.7009 12.7009 13.7507 13.7507 k = 0.0000 0.3523-0.0000 ( 2655 PWs) bands (ev): -9.9514 -9.9514 -9.8378 -9.8378 -8.1560 -8.1560 -8.1104 -8.1104 2.5546 2.5546 2.8002 2.8002 3.9200 3.9200 4.1022 4.1022 4.5830 4.5830 4.7389 4.7389 5.7045 5.7045 5.9210 5.9210 6.9427 6.9427 7.1702 7.1702 7.2361 7.2361 7.6849 7.6849 11.4297 11.4297 12.6691 12.6691 12.7304 12.7304 13.7183 13.7183 k = 0.0000 0.3636-0.0000 ( 2657 PWs) bands (ev): -9.9407 -9.9407 -9.8371 -9.8371 -8.0902 -8.0902 -8.0443 -8.0443 2.5526 2.5526 2.7624 2.7624 3.8135 3.8135 3.9675 3.9675 4.5513 4.5513 4.6939 4.6939 5.6747 5.6747 5.8811 5.8811 6.9393 6.9393 7.1457 7.1457 7.2511 7.2511 7.6702 7.6702 11.4897 11.4897 12.6806 12.6806 12.7610 12.7610 13.6833 13.6833 k = 0.0000 0.3750-0.0000 ( 2659 PWs) bands (ev): -9.9307 -9.9307 -9.8367 -9.8367 -8.0267 -8.0267 -7.9812 -7.9812 2.5536 2.5536 2.7295 2.7295 3.7088 3.7088 3.8358 3.8358 4.5223 4.5223 4.6518 4.6518 5.6486 5.6486 5.8426 5.8426 6.9371 6.9371 7.1222 7.1222 7.2683 7.2683 7.6552 7.6552 11.5508 11.5508 12.6805 12.6805 12.7929 12.7929 13.6465 13.6465 k = 0.0000 0.3864-0.0000 ( 2663 PWs) bands (ev): -9.9213 -9.9213 -9.8367 -9.8367 -7.9659 -7.9659 -7.9217 -7.9217 2.5577 2.5577 2.7018 2.7018 3.6065 3.6065 3.7082 3.7082 4.4959 4.4959 4.6128 4.6128 5.6260 5.6260 5.8059 5.8059 6.9359 6.9359 7.1006 7.1006 7.2863 7.2863 7.6398 7.6398 11.6129 11.6129 12.6700 12.6700 12.8260 12.8260 13.6083 13.6083 k = 0.0000 0.3977-0.0000 ( 2664 PWs) bands (ev): -9.9126 -9.9126 -9.8371 -9.8371 -7.9086 -7.9086 -7.8663 -7.8663 2.5652 2.5652 2.6798 2.6798 3.5072 3.5072 3.5855 3.5855 4.4724 4.4724 4.5767 4.5767 5.6068 5.6068 5.7713 5.7713 6.9357 6.9357 7.0810 7.0810 7.3046 7.3046 7.6242 7.6242 11.6758 11.6758 12.6506 12.6506 12.8601 12.8601 13.5692 13.5692 k = 0.0000 0.4091-0.0000 ( 2664 PWs) bands (ev): -9.9044 -9.9044 -9.8378 -9.8378 -7.8551 -7.8551 -7.8155 -7.8155 2.5762 2.5762 2.6636 2.6636 3.4115 3.4115 3.4689 3.4689 4.4517 4.4517 4.5438 4.5438 5.5909 5.5909 5.7389 5.7389 6.9364 6.9364 7.0633 7.0633 7.3231 7.3231 7.6082 7.6082 11.7393 11.7393 12.6235 12.6235 12.8951 12.8951 13.5293 13.5293 k = 0.0000 0.4205-0.0000 ( 2656 PWs) bands (ev): -9.8968 -9.8968 -9.8389 -9.8389 -7.8061 -7.8061 -7.7698 -7.7698 2.5910 2.5910 2.6539 2.6539 3.3196 3.3196 3.3593 3.3593 4.4339 4.4339 4.5140 4.5140 5.5782 5.5782 5.7088 5.7088 6.9380 6.9380 7.0473 7.0473 7.3417 7.3417 7.5920 7.5920 11.8032 11.8032 12.5899 12.5899 12.9311 12.9311 13.4888 13.4888 k = 0.0000 0.4318-0.0000 ( 2658 PWs) bands (ev): -9.8897 -9.8897 -9.8404 -9.8404 -7.7620 -7.7620 -7.7297 -7.7297 2.6097 2.6097 2.6508 2.6508 3.2313 3.2313 3.2580 3.2580 4.4190 4.4190 4.4873 4.4873 5.5685 5.5685 5.6813 5.6813 6.9404 6.9404 7.0329 7.0329 7.3603 7.3603 7.5755 7.5755 11.8671 11.8671 12.5509 12.5509 12.9679 12.9679 13.4480 13.4480 k = 0.0000 0.4432-0.0000 ( 2658 PWs) bands (ev): -9.8831 -9.8831 -9.8423 -9.8423 -7.7233 -7.7233 -7.6955 -7.6955 2.6322 2.6322 2.6552 2.6552 3.1458 3.1458 3.1668 3.1668 4.4072 4.4072 4.4639 4.4639 5.5619 5.5619 5.6564 5.6564 6.9436 6.9436 7.0198 7.0198 7.3789 7.3789 7.5587 7.5587 11.9310 11.9310 12.5073 12.5073 13.0054 13.0054 13.4070 13.4070 k = 0.0000 0.4545-0.0000 ( 2658 PWs) bands (ev): -9.8771 -9.8771 -9.8445 -9.8445 -7.6904 -7.6904 -7.6675 -7.6675 2.6571 2.6571 2.6686 2.6686 3.0635 3.0635 3.0864 3.0864 4.3985 4.3985 4.4437 4.4437 5.5583 5.5583 5.6342 5.6342 6.9475 6.9475 7.0080 7.0080 7.3976 7.3976 7.5416 7.5416 11.9946 11.9946 12.4597 12.4597 13.0436 13.0436 13.3658 13.3658 k = 0.0000 0.4659-0.0000 ( 2660 PWs) bands (ev): -9.8715 -9.8715 -9.8471 -9.8471 -7.6637 -7.6637 -7.6462 -7.6462 2.6807 2.6807 2.6948 2.6948 2.9873 2.9873 3.0148 3.0148 4.3930 4.3930 4.4267 4.4267 5.5577 5.5577 5.6148 5.6148 6.9522 6.9522 6.9973 6.9973 7.4161 7.4161 7.5243 7.5243 12.0576 12.0576 12.4088 12.4088 13.0824 13.0824 13.3247 13.3247 k = 0.0000 0.4773-0.0000 ( 2642 PWs) bands (ev): -9.8663 -9.8663 -9.8501 -9.8501 -7.6435 -7.6435 -7.6317 -7.6317 2.7074 2.7074 2.7284 2.7284 2.9205 2.9205 2.9507 2.9507 4.3906 4.3906 4.4130 4.4130 5.5600 5.5600 5.5982 5.5982 6.9577 6.9577 6.9876 6.9876 7.4345 7.4345 7.5067 7.5067 12.1198 12.1198 12.3550 12.3551 13.1218 13.1218 13.2836 13.2836 k = 0.0000 0.4886-0.0000 ( 2644 PWs) bands (ev): -9.8616 -9.8616 -9.8535 -9.8535 -7.6301 -7.6301 -7.6241 -7.6241 2.7393 2.7393 2.7613 2.7613 2.8686 2.8686 2.8953 2.8953 4.3913 4.3913 4.4026 4.4026 5.5652 5.5652 5.5843 5.5843 6.9640 6.9640 6.9789 6.9789 7.4528 7.4528 7.4890 7.4890 12.1810 12.1810 12.2989 12.2989 13.1617 13.1617 13.2427 13.2427 k = 0.0000 0.5000-0.0000 ( 2648 PWs) bands (ev): -9.8574 -9.8574 -9.8574 -9.8574 -7.6236 -7.6236 -7.6236 -7.6236 2.7680 2.7680 2.7680 2.7680 2.8570 2.8570 2.8570 2.8570 4.3953 4.3953 4.3953 4.3953 5.5733 5.5733 5.5733 5.5733 6.9710 6.9710 6.9710 6.9710 7.4710 7.4710 7.4710 7.4710 12.2408 12.2408 12.2408 12.2408 13.2020 13.2020 13.2020 13.2020 k = 0.0000 0.5000-0.0000 ( 2648 PWs) bands (ev): -9.8574 -9.8574 -9.8574 -9.8574 -7.6236 -7.6236 -7.6236 -7.6236 2.7680 2.7680 2.7680 2.7680 2.8570 2.8570 2.8570 2.8570 4.3953 4.3953 4.3953 4.3953 5.5733 5.5733 5.5733 5.5733 6.9710 6.9710 6.9710 6.9710 7.4710 7.4710 7.4710 7.4710 12.2408 12.2408 12.2408 12.2408 13.2020 13.2020 13.2020 13.2020 k = 0.0114 0.5000-0.0000 ( 2652 PWs) bands (ev): -9.8558 -9.8558 -9.8547 -9.8547 -7.6234 -7.6234 -7.6234 -7.6234 2.7676 2.7676 2.7681 2.7681 2.8557 2.8557 2.8557 2.8557 4.3838 4.3838 4.3861 4.3861 5.5829 5.5829 5.5844 5.5844 6.9555 6.9555 6.9646 6.9646 7.4736 7.4736 7.4861 7.4861 12.2336 12.2336 12.2427 12.2427 13.1969 13.1969 13.2053 13.2053 k = 0.0227 0.5000-0.0000 ( 2656 PWs) bands (ev): -9.8498 -9.8498 -9.8476 -9.8476 -7.6230 -7.6230 -7.6229 -7.6229 2.7669 2.7669 2.7678 2.7678 2.8517 2.8517 2.8517 2.8517 4.3528 4.3528 4.3571 4.3571 5.6120 5.6120 5.6148 5.6148 6.9215 6.9215 6.9373 6.9373 7.4926 7.4926 7.5154 7.5154 12.2211 12.2211 12.2392 12.2392 13.1903 13.1903 13.2070 13.2070 k = 0.0341 0.5000-0.0000 ( 2652 PWs) bands (ev): -9.8396 -9.8396 -9.8362 -9.8362 -7.6222 -7.6222 -7.6222 -7.6222 2.7657 2.7657 2.7670 2.7670 2.8451 2.8451 2.8453 2.8453 4.3050 4.3050 4.3110 4.3110 5.6579 5.6579 5.6618 5.6618 6.8741 6.8741 6.8940 6.8940 7.5231 7.5231 7.5534 7.5534 12.2038 12.2038 12.2304 12.2304 13.1827 13.1827 13.2072 13.2072 k = 0.0455 0.5000-0.0000 ( 2658 PWs) bands (ev): -9.8250 -9.8250 -9.8206 -9.8206 -7.6212 -7.6212 -7.6211 -7.6211 2.7638 2.7638 2.7655 2.7655 2.8362 2.8362 2.8366 2.8366 4.2440 4.2440 4.2515 4.2515 5.7172 5.7172 5.7217 5.7217 6.8181 6.8181 6.8398 6.8398 7.5596 7.5596 7.5951 7.5951 12.1818 12.1818 12.2165 12.2165 13.1748 13.1748 13.2067 13.2067 k = 0.0568 0.5000-0.0000 ( 2654 PWs) bands (ev): -9.8063 -9.8063 -9.8007 -9.8007 -7.6198 -7.6198 -7.6197 -7.6197 2.7608 2.7608 2.7628 2.7628 2.8256 2.8256 2.8261 2.8261 4.1731 4.1731 4.1817 4.1817 5.7863 5.7863 5.7913 5.7913 6.7567 6.7567 6.7787 6.7787 7.5977 7.5977 7.6367 7.6367 12.1559 12.1559 12.1979 12.1979 13.1675 13.1675 13.2061 13.2061 k = 0.0682 0.5000-0.0000 ( 2650 PWs) bands (ev): -9.7833 -9.7833 -9.7766 -9.7766 -7.6181 -7.6181 -7.6180 -7.6180 2.7559 2.7559 2.7581 2.7581 2.8139 2.8139 2.8150 2.8150 4.0950 4.0950 4.1046 4.1046 5.8623 5.8623 5.8675 5.8675 6.6921 6.6921 6.7135 6.7135 7.6340 7.6340 7.6756 7.6756 12.1266 12.1266 12.1752 12.1752 13.1618 13.1618 13.2064 13.2064 k = 0.0795 0.5000-0.0000 ( 2646 PWs) bands (ev): -9.7561 -9.7561 -9.7484 -9.7484 -7.6162 -7.6162 -7.6160 -7.6160 2.7477 2.7477 2.7498 2.7498 2.8028 2.8028 2.8046 2.8046 4.0118 4.0118 4.0223 4.0223 5.9429 5.9429 5.9480 5.9480 6.6257 6.6257 6.6458 6.6458 7.6664 7.6664 7.7098 7.7098 12.0949 12.0949 12.1492 12.1492 13.1587 13.1587 13.2083 13.2083 k = 0.0909 0.5000-0.0000 ( 2642 PWs) bands (ev): -9.7250 -9.7250 -9.7162 -9.7162 -7.6139 -7.6139 -7.6137 -7.6137 2.7347 2.7347 2.7364 2.7364 2.7938 2.7938 2.7966 2.7966 3.9253 3.9253 3.9365 3.9365 6.0260 6.0260 6.0308 6.0308 6.5587 6.5587 6.5770 6.5770 7.6930 7.6930 7.7376 7.7376 12.0620 12.0620 12.1210 12.1210 13.1590 13.1590 13.2127 13.2127 k = 0.1023 0.5000-0.0000 ( 2638 PWs) bands (ev): -9.6898 -9.6898 -9.6800 -9.6800 -7.6113 -7.6113 -7.6110 -7.6110 2.7163 2.7163 2.7178 2.7178 2.7875 2.7875 2.7914 2.7914 3.8366 3.8366 3.8484 3.8484 6.1093 6.1093 6.1135 6.1135 6.4925 6.4925 6.5085 6.5085 7.7125 7.7125 7.7578 7.7578 12.0288 12.0288 12.0916 12.0916 13.1635 13.1635 13.2203 13.2203 k = 0.1136 0.5000-0.0000 ( 2642 PWs) bands (ev): -9.6508 -9.6508 -9.6400 -9.6400 -7.6084 -7.6084 -7.6081 -7.6081 2.6933 2.6933 2.6948 2.6948 2.7834 2.7834 2.7880 2.7880 3.7467 3.7467 3.7591 3.7591 6.1892 6.1892 6.1918 6.1918 6.4309 6.4309 6.4435 6.4435 7.7239 7.7239 7.7695 7.7695 11.9968 11.9968 12.0624 12.0624 13.1727 13.1727 13.2318 13.2318 k = 0.1250 0.5000-0.0000 ( 2646 PWs) bands (ev): -9.6081 -9.6081 -9.5963 -9.5963 -7.6052 -7.6052 -7.6049 -7.6049 2.6667 2.6667 2.6683 2.6683 2.7804 2.7804 2.7858 2.7858 3.6564 3.6564 3.6692 3.6692 6.2478 6.2478 6.2504 6.2504 6.3909 6.3909 6.3963 6.3963 7.7263 7.7263 7.7718 7.7718 11.9671 11.9671 12.0348 12.0348 13.1872 13.1872 13.2477 13.2477 k = 0.1364 0.5000-0.0000 ( 2644 PWs) bands (ev): -9.5617 -9.5617 -9.5490 -9.5490 -7.6017 -7.6017 -7.6013 -7.6013 2.6372 2.6372 2.6390 2.6390 2.7782 2.7782 2.7842 2.7842 3.5662 3.5662 3.5795 3.5795 6.2346 6.2346 6.2437 6.2437 6.4156 6.4156 6.4186 6.4186 7.7195 7.7195 7.7646 7.7646 11.9409 11.9409 12.0099 12.0099 13.2073 13.2073 13.2686 13.2686 k = 0.1477 0.5000-0.0000 ( 2652 PWs) bands (ev): -9.5119 -9.5119 -9.4983 -9.4983 -7.5979 -7.5979 -7.5974 -7.5974 2.6052 2.6052 2.6073 2.6073 2.7762 2.7762 2.7830 2.7830 3.4766 3.4766 3.4903 3.4903 6.1772 6.1772 6.1855 6.1855 6.4842 6.4842 6.4883 6.4883 7.7033 7.7033 7.7476 7.7476 11.9191 11.9191 11.9888 11.9888 13.2333 13.2333 13.2946 13.2946 k = 0.1591 0.5000-0.0000 ( 2648 PWs) bands (ev): -9.4588 -9.4588 -9.4444 -9.4444 -7.5937 -7.5937 -7.5932 -7.5932 2.5710 2.5710 2.5736 2.5736 2.7744 2.7744 2.7818 2.7818 3.3880 3.3880 3.4021 3.4021 6.1092 6.1092 6.1152 6.1152 6.5618 6.5618 6.5655 6.5655 7.6782 7.6782 7.7213 7.7213 11.9024 11.9024 11.9722 11.9722 13.2652 13.2652 13.3262 13.3262 k = 0.1705 0.5000-0.0000 ( 2648 PWs) bands (ev): -9.4026 -9.4026 -9.3874 -9.3874 -7.5892 -7.5892 -7.5887 -7.5887 2.5351 2.5351 2.5380 2.5380 2.7726 2.7726 2.7807 2.7807 3.3008 3.3008 3.3152 3.3152 6.0371 6.0371 6.0406 6.0406 6.6399 6.6399 6.6430 6.6430 7.6447 7.6447 7.6865 7.6865 11.8914 11.8914 11.9609 11.9609 13.3033 13.3033 13.3633 13.3633 k = 0.1818 0.5000-0.0000 ( 2652 PWs) bands (ev): -9.3435 -9.3435 -9.3275 -9.3275 -7.5844 -7.5844 -7.5838 -7.5838 2.4975 2.4975 2.5009 2.5009 2.7706 2.7706 2.7795 2.7795 3.2153 3.2153 3.2300 3.2300 5.9620 5.9620 5.9630 5.9630 6.7163 6.7163 6.7185 6.7185 7.6040 7.6040 7.6442 7.6442 11.8862 11.8862 11.9550 11.9550 13.3474 13.3474 13.4062 13.4062 k = 0.1932 0.5000-0.0000 ( 2646 PWs) bands (ev): -9.2817 -9.2817 -9.2650 -9.2650 -7.5793 -7.5793 -7.5786 -7.5786 2.4586 2.4586 2.4624 2.4624 2.7684 2.7684 2.7781 2.7781 3.1317 3.1317 3.1467 3.1467 5.8826 5.8826 5.8842 5.8842 6.7896 6.7896 6.7909 6.7909 7.5575 7.5575 7.5960 7.5960 11.8869 11.8869 11.9546 11.9546 13.3975 13.3975 13.4548 13.4548 k = 0.2045 0.5000-0.0000 ( 2646 PWs) bands (ev): -9.2175 -9.2175 -9.2002 -9.2002 -7.5737 -7.5737 -7.5730 -7.5730 2.4184 2.4184 2.4227 2.4227 2.7659 2.7659 2.7765 2.7765 3.0504 3.0504 3.0657 3.0657 5.7993 5.7993 5.8035 5.8035 6.8589 6.8589 6.8590 6.8590 7.5071 7.5071 7.5439 7.5439 11.8932 11.8932 11.9596 11.9596 13.4532 13.4532 13.5088 13.5088 k = 0.2159 0.5000-0.0000 ( 2642 PWs) bands (ev): -9.1512 -9.1512 -9.1333 -9.1333 -7.5678 -7.5678 -7.5669 -7.5669 2.3773 2.3773 2.3820 2.3820 2.7628 2.7628 2.7745 2.7745 2.9716 2.9716 2.9873 2.9873 5.7129 5.7129 5.7194 5.7194 6.9215 6.9215 6.9229 6.9229 7.4552 7.4552 7.4904 7.4904 11.9050 11.9050 11.9698 11.9698 13.5144 13.5145 13.5681 13.5681 k = 0.2273 0.5000-0.0000 ( 2642 PWs) bands (ev): -9.0829 -9.0829 -9.0645 -9.0645 -7.5615 -7.5615 -7.5605 -7.5605 2.3353 2.3353 2.3405 2.3405 2.7587 2.7587 2.7719 2.7719 2.8958 2.8958 2.9122 2.9122 5.6230 5.6230 5.6317 5.6317 6.9765 6.9765 6.9796 6.9796 7.4053 7.4053 7.4390 7.4390 11.9217 11.9217 11.9847 11.9847 13.5807 13.5807 13.6324 13.6324 k = 0.2386 0.5000-0.0000 ( 2642 PWs) bands (ev): -9.0131 -9.0131 -8.9944 -8.9944 -7.5547 -7.5547 -7.5536 -7.5536 2.2928 2.2928 2.2983 2.2983 2.7518 2.7518 2.7673 2.7673 2.8243 2.8243 2.8422 2.8422 5.5295 5.5295 5.5402 5.5402 7.0201 7.0201 7.0252 7.0252 7.3622 7.3622 7.3946 7.3946 11.9429 11.9429 12.0040 12.0040 13.6514 13.6514 13.7011 13.7011 k = 0.2500 0.5000-0.0000 ( 2656 PWs) bands (ev): -8.9421 -8.9421 -8.9231 -8.9231 -7.5474 -7.5474 -7.5462 -7.5462 2.2498 2.2498 2.2556 2.2556 2.7326 2.7326 2.7417 2.7417 2.7765 2.7765 2.7867 2.7867 5.4324 5.4324 5.4447 5.4447 7.0467 7.0467 7.0528 7.0528 7.3341 7.3341 7.3644 7.3644 11.9681 11.9681 12.0272 12.0272 13.7261 13.7261 13.7738 13.7738 k = 0.2614 0.5000-0.0000 ( 2654 PWs) bands (ev): -8.8703 -8.8703 -8.8511 -8.8511 -7.5396 -7.5396 -7.5382 -7.5382 2.2066 2.2066 2.2126 2.2126 2.6796 2.6796 2.6834 2.6834 2.7640 2.7640 2.7679 2.7679 5.3318 5.3318 5.3455 5.3455 7.0504 7.0504 7.0556 7.0556 7.3289 7.3289 7.3553 7.3553 11.9969 11.9969 12.0538 12.0538 13.8040 13.8040 13.8498 13.8498 k = 0.2727 0.5000-0.0000 ( 2654 PWs) bands (ev): -8.7981 -8.7981 -8.7788 -8.7788 -7.5312 -7.5312 -7.5296 -7.5296 2.1633 2.1633 2.1694 2.1694 2.6163 2.6163 2.6229 2.6229 2.7552 2.7552 2.7632 2.7632 5.2281 5.2281 5.2428 5.2428 7.0321 7.0321 7.0353 7.0353 7.3457 7.3457 7.3672 7.3672 12.0287 12.0287 12.0833 12.0833 13.8845 13.8845 13.9285 13.9285 k = 0.2841 0.5000-0.0000 ( 2658 PWs) bands (ev): -8.7259 -8.7259 -8.7067 -8.7067 -7.5222 -7.5222 -7.5203 -7.5203 2.1201 2.1201 2.1261 2.1261 2.5559 2.5559 2.5628 2.5628 2.7486 2.7486 2.7585 2.7585 5.1219 5.1219 5.1370 5.1370 7.0001 7.0001 7.0018 7.0018 7.3755 7.3755 7.3928 7.3928 12.0631 12.0631 12.1155 12.1155 13.9667 13.9667 14.0090 14.0090 k = 0.2955 0.5000-0.0000 ( 2660 PWs) bands (ev): -8.6542 -8.6542 -8.6352 -8.6352 -7.5124 -7.5124 -7.5103 -7.5103 2.0771 2.0771 2.0831 2.0831 2.4987 2.4987 2.5052 2.5052 2.7422 2.7422 2.7534 2.7534 5.0138 5.0138 5.0291 5.0291 6.9622 6.9622 6.9632 6.9632 7.4104 7.4104 7.4246 7.4246 12.0997 12.0997 12.1497 12.1497 14.0499 14.0499 14.0907 14.0907 k = 0.3068 0.5000-0.0000 ( 2652 PWs) bands (ev): -8.5835 -8.5835 -8.5648 -8.5648 -7.5018 -7.5018 -7.4994 -7.4994 2.0347 2.0347 2.0403 2.0403 2.4451 2.4451 2.4507 2.4507 2.7355 2.7355 2.7476 2.7476 4.9047 4.9047 4.9197 4.9197 6.9231 6.9231 6.9239 6.9239 7.4463 7.4463 7.4583 7.4583 12.1381 12.1381 12.1857 12.1857 14.1332 14.1332 14.1726 14.1726 k = 0.3182 0.5000-0.0000 ( 2652 PWs) bands (ev): -8.5144 -8.5144 -8.4961 -8.4961 -7.4904 -7.4904 -7.4877 -7.4877 1.9928 1.9928 1.9982 1.9982 2.3950 2.3950 2.3995 2.3995 2.7282 2.7282 2.7410 2.7410 4.7956 4.7956 4.8099 4.8099 6.8852 6.8852 6.8862 6.8862 7.4813 7.4813 7.4916 7.4916 12.1778 12.1778 12.2231 12.2231 14.2157 14.2157 14.2538 14.2538 k = 0.3295 0.5000-0.0000 ( 2644 PWs) bands (ev): -8.4473 -8.4473 -8.4297 -8.4297 -7.4779 -7.4779 -7.4749 -7.4749 1.9519 1.9519 1.9568 1.9568 2.3485 2.3485 2.3517 2.3517 2.7202 2.7202 2.7335 2.7335 4.6876 4.6876 4.7009 4.7009 6.8497 6.8497 6.8509 6.8509 7.5145 7.5145 7.5234 7.5234 12.2185 12.2185 12.2613 12.2613 14.2965 14.2965 14.3335 14.3335 k = 0.3409 0.5000-0.0000 ( 2644 PWs) bands (ev): -8.3829 -8.3829 -8.3661 -8.3661 -7.4644 -7.4644 -7.4610 -7.4610 1.9120 1.9120 1.9164 1.9164 2.3056 2.3056 2.3075 2.3075 2.7114 2.7114 2.7252 2.7252 4.5817 4.5817 4.5937 4.5937 6.8171 6.8171 6.8186 6.8186 7.5454 7.5454 7.5533 7.5533 12.2597 12.2597 12.3001 12.3001 14.3745 14.3745 14.4107 14.4107 k = 0.3523 0.5000-0.0000 ( 2644 PWs) bands (ev): -8.3216 -8.3216 -8.3058 -8.3058 -7.4498 -7.4498 -7.4461 -7.4461 1.8734 1.8734 1.8773 1.8773 2.2662 2.2662 2.2668 2.2668 2.7017 2.7017 2.7158 2.7158 4.4790 4.4790 4.4895 4.4895 6.7875 6.7875 6.7893 6.7893 7.5738 7.5738 7.5807 7.5807 12.3010 12.3010 12.3389 12.3389 14.4489 14.4489 14.4843 14.4843 k = 0.3636 0.5000-0.0000 ( 2640 PWs) bands (ev): -8.2641 -8.2641 -8.2493 -8.2493 -7.4341 -7.4341 -7.4300 -7.4300 1.8363 1.8363 1.8397 1.8397 2.2296 2.2296 2.2303 2.2303 2.6911 2.6911 2.7054 2.7054 4.3806 4.3806 4.3894 4.3894 6.7611 6.7611 6.7630 6.7630 7.5997 7.5997 7.6058 7.6058 12.3420 12.3420 12.3774 12.3774 14.5187 14.5187 14.5532 14.5532 k = 0.3750 0.5000-0.0000 ( 2644 PWs) bands (ev): -8.2108 -8.2108 -8.1972 -8.1972 -7.4174 -7.4174 -7.4129 -7.4129 1.8010 1.8010 1.8039 1.8039 2.1959 2.1959 2.1978 2.1978 2.6798 2.6798 2.6939 2.6939 4.2874 4.2874 4.2946 4.2946 6.7377 6.7377 6.7397 6.7397 7.6230 7.6230 7.6284 7.6284 12.3823 12.3823 12.4151 12.4151 14.5828 14.5828 14.6164 14.6164 k = 0.3864 0.5000-0.0000 ( 2644 PWs) bands (ev): -8.1620 -8.1620 -8.1498 -8.1498 -7.3997 -7.3997 -7.3950 -7.3950 1.7676 1.7676 1.7701 1.7701 2.1657 2.1657 2.1685 2.1685 2.6677 2.6677 2.6816 2.6816 4.2004 4.2004 4.2059 4.2059 6.7171 6.7171 6.7191 6.7191 7.6439 7.6439 7.6486 7.6486 12.4213 12.4213 12.4515 12.4515 14.6404 14.6404 14.6730 14.6730 k = 0.3977 0.5000-0.0000 ( 2652 PWs) bands (ev): -8.1182 -8.1182 -8.1072 -8.1072 -7.3814 -7.3814 -7.3765 -7.3765 1.7365 1.7365 1.7386 1.7386 2.1389 2.1389 2.1425 2.1425 2.6550 2.6550 2.6685 2.6685 4.1203 4.1203 4.1242 4.1242 6.6991 6.6991 6.7011 6.7011 7.6623 7.6623 7.6665 7.6665 12.4587 12.4587 12.4862 12.4862 14.6909 14.6909 14.7220 14.7220 k = 0.4091 0.5000-0.0000 ( 2658 PWs) bands (ev): -8.0793 -8.0793 -8.0698 -8.0698 -7.3628 -7.3628 -7.3578 -7.3578 1.7079 1.7079 1.7097 1.7097 2.1153 2.1153 2.1195 2.1195 2.6420 2.6420 2.6548 2.6548 4.0477 4.0477 4.0502 4.0502 6.6836 6.6836 6.6855 6.6855 7.6785 7.6785 7.6821 7.6821 12.4940 12.4940 12.5187 12.5187 14.7339 14.7339 14.7631 14.7631 k = 0.4205 0.5000-0.0000 ( 2658 PWs) bands (ev): -8.0456 -8.0456 -8.0374 -8.0374 -7.3443 -7.3443 -7.3394 -7.3394 1.6820 1.6820 1.6835 1.6835 2.0950 2.0950 2.0995 2.0995 2.6291 2.6291 2.6409 2.6409 3.9831 3.9831 3.9845 3.9845 6.6704 6.6704 6.6721 6.6721 7.6925 7.6925 7.6956 7.6956 12.5266 12.5266 12.5486 12.5486 14.7695 14.7695 14.7962 14.7962 k = 0.4318 0.5000-0.0000 ( 2658 PWs) bands (ev): -8.0168 -8.0168 -8.0100 -8.0100 -7.3265 -7.3265 -7.3219 -7.3219 1.6590 1.6590 1.6602 1.6602 2.0779 2.0779 2.0824 2.0824 2.6166 2.6166 2.6271 2.6271 3.9270 3.9270 3.9275 3.9275 6.6593 6.6593 6.6609 6.6609 7.7044 7.7044 7.7070 7.7070 12.5563 12.5563 12.5753 12.5753 14.7981 14.7981 14.8218 14.8218 k = 0.4432 0.5000-0.0000 ( 2662 PWs) bands (ev): -7.9930 -7.9930 -7.9874 -7.9874 -7.3100 -7.3100 -7.3058 -7.3058 1.6392 1.6392 1.6401 1.6401 2.0637 2.0637 2.0680 2.0680 2.6049 2.6049 2.6140 2.6140 3.8792 3.8792 3.8793 3.8793 6.6502 6.6502 6.6515 6.6515 7.7143 7.7143 7.7165 7.7165 12.5825 12.5825 12.5985 12.5985 14.8205 14.8205 14.8407 14.8407 k = 0.4545 0.5000-0.0000 ( 2662 PWs) bands (ev): -7.9738 -7.9738 -7.9694 -7.9694 -7.2953 -7.2953 -7.2917 -7.2917 1.6227 1.6227 1.6234 1.6234 2.0525 2.0525 2.0563 2.0563 2.5947 2.5947 2.6022 2.6022 3.8399 3.8399 3.8404 3.8404 6.6429 6.6429 6.6441 6.6441 7.7224 7.7224 7.7241 7.7241 12.6048 12.6048 12.6177 12.6177 14.8376 14.8376 14.8541 14.8541 k = 0.4659 0.5000-0.0000 ( 2656 PWs) bands (ev): -7.9590 -7.9590 -7.9558 -7.9558 -7.2832 -7.2832 -7.2803 -7.2803 1.6097 1.6097 1.6102 1.6102 2.0441 2.0441 2.0471 2.0471 2.5863 2.5863 2.5920 2.5920 3.8095 3.8095 3.8101 3.8101 6.6374 6.6374 6.6383 6.6383 7.7286 7.7286 7.7298 7.7298 12.6229 12.6229 12.6327 12.6327 14.8504 14.8504 14.8629 14.8629 k = 0.4773 0.5000-0.0000 ( 2648 PWs) bands (ev): -7.9485 -7.9485 -7.9464 -7.9464 -7.2739 -7.2739 -7.2720 -7.2720 1.6003 1.6003 1.6007 1.6007 2.0383 2.0383 2.0405 2.0405 2.5802 2.5802 2.5841 2.5841 3.7880 3.7880 3.7885 3.7885 6.6336 6.6336 6.6342 6.6342 7.7330 7.7330 7.7339 7.7339 12.6365 12.6365 12.6431 12.6431 14.8595 14.8595 14.8679 14.8679 k = 0.4886 0.5000-0.0000 ( 2652 PWs) bands (ev): -7.9421 -7.9421 -7.9410 -7.9410 -7.2680 -7.2680 -7.2670 -7.2670 1.5947 1.5947 1.5949 1.5949 2.0352 2.0352 2.0363 2.0363 2.5768 2.5768 2.5788 2.5788 3.7752 3.7752 3.7755 3.7755 6.6314 6.6314 6.6317 6.6317 7.7358 7.7358 7.7362 7.7362 12.6455 12.6455 12.6488 12.6488 14.8656 14.8656 14.8699 14.8699 k = 0.5000 0.5000-0.0000 ( 2652 PWs) bands (ev): -7.9396 -7.9396 -7.9396 -7.9396 -7.2657 -7.2657 -7.2657 -7.2657 1.5929 1.5929 1.5929 1.5929 2.0345 2.0345 2.0345 2.0345 2.5763 2.5763 2.5763 2.5763 3.7710 3.7710 3.7710 3.7710 6.6308 6.6308 6.6308 6.6308 7.7368 7.7368 7.7368 7.7368 12.6496 12.6496 12.6496 12.6496 14.8690 14.8690 14.8690 14.8690 k = 0.5000 0.5000-0.0000 ( 2652 PWs) bands (ev): -7.9396 -7.9396 -7.9396 -7.9396 -7.2657 -7.2657 -7.2657 -7.2657 1.5929 1.5929 1.5929 1.5929 2.0345 2.0345 2.0345 2.0345 2.5763 2.5763 2.5763 2.5763 3.7710 3.7710 3.7710 3.7710 6.6308 6.6308 6.6308 6.6308 7.7368 7.7368 7.7368 7.7368 12.6496 12.6496 12.6496 12.6496 14.8690 14.8690 14.8690 14.8690 k = 0.4921 0.4921-0.0000 ( 2650 PWs) bands (ev): -7.9420 -7.9420 -7.9410 -7.9410 -7.2680 -7.2680 -7.2670 -7.2670 1.5945 1.5945 1.5950 1.5950 2.0337 2.0337 2.0377 2.0377 2.5742 2.5742 2.5813 2.5813 3.7733 3.7733 3.7771 3.7771 6.6311 6.6311 6.6319 6.6319 7.7357 7.7357 7.7362 7.7362 12.6443 12.6443 12.6501 12.6501 14.8631 14.8631 14.8725 14.8725 k = 0.4841 0.4841-0.0000 ( 2654 PWs) bands (ev): -7.9484 -7.9484 -7.9461 -7.9461 -7.2739 -7.2739 -7.2719 -7.2719 1.5996 1.5996 1.6011 1.6011 2.0316 2.0316 2.0471 2.0471 2.5685 2.5685 2.5957 2.5957 3.7802 3.7802 3.7951 3.7951 6.6323 6.6323 6.6353 6.6353 7.7329 7.7329 7.7342 7.7342 12.6300 12.6300 12.6502 12.6502 14.8468 14.8468 14.8812 14.8812 k = 0.4762 0.4762-0.0000 ( 2654 PWs) bands (ev): -7.9586 -7.9586 -7.9548 -7.9548 -7.2833 -7.2833 -7.2803 -7.2803 1.6079 1.6079 1.6114 1.6114 2.0284 2.0284 2.0628 2.0628 2.5596 2.5596 2.6194 2.6194 3.7916 3.7916 3.8246 3.8246 6.6343 6.6343 6.6409 6.6409 7.7281 7.7281 7.7308 7.7308 12.6065 12.6065 12.6503 12.6503 14.8203 14.8203 14.8953 14.8953 k = 0.4683 0.4683-0.0000 ( 2654 PWs) bands (ev): -7.9728 -7.9728 -7.9670 -7.9670 -7.2962 -7.2962 -7.2922 -7.2922 1.6196 1.6196 1.6258 1.6258 2.0247 2.0247 2.0846 2.0846 2.5482 2.5482 2.6516 2.6516 3.8075 3.8075 3.8648 3.8648 6.6370 6.6370 6.6488 6.6488 7.7216 7.7216 7.7261 7.7261 12.5746 12.5746 12.6504 12.6504 14.7841 14.7841 14.9142 14.9142 k = 0.4603 0.4603-0.0000 ( 2664 PWs) bands (ev): -7.9908 -7.9908 -7.9827 -7.9827 -7.3126 -7.3126 -7.3075 -7.3075 1.6346 1.6346 1.6442 1.6442 2.0210 2.0210 2.1124 2.1124 2.5350 2.5350 2.6919 2.6919 3.8279 3.8279 3.9147 3.9147 6.6404 6.6404 6.6589 6.6589 7.7134 7.7134 7.7200 7.7200 12.5348 12.5348 12.6505 12.6505 14.7392 14.7392 14.9371 14.9371 k = 0.4524 0.4524-0.0000 ( 2660 PWs) bands (ev): -8.0126 -8.0126 -8.0017 -8.0017 -7.3324 -7.3324 -7.3262 -7.3262 1.6528 1.6528 1.6666 1.6666 2.0177 2.0177 2.1462 2.1462 2.5211 2.5211 2.7397 2.7397 3.8525 3.8525 3.9735 3.9735 6.6446 6.6446 6.6713 6.6713 7.7035 7.7035 7.7126 7.7126 12.4879 12.4879 12.6506 12.6506 14.6865 14.6865 14.9631 14.9631 k = 0.4444 0.4444-0.0000 ( 2662 PWs) bands (ev): -8.0381 -8.0381 -8.0240 -8.0240 -7.3554 -7.3554 -7.3481 -7.3481 1.6742 1.6742 1.6929 1.6929 2.0151 2.0151 2.1859 2.1859 2.5071 2.5071 2.7945 2.7945 3.8814 3.8814 4.0402 4.0402 6.6493 6.6493 6.6859 6.6859 7.6922 7.6922 7.7040 7.7040 12.4349 12.4349 12.6505 12.6505 14.6270 14.6270 14.9912 14.9912 k = 0.4365 0.4365-0.0000 ( 2662 PWs) bands (ev): -8.0671 -8.0671 -8.0493 -8.0493 -7.3815 -7.3815 -7.3732 -7.3732 1.6988 1.6988 1.7232 1.7232 2.0137 2.0137 2.2311 2.2311 2.4939 2.4939 2.8557 2.8557 3.9144 3.9144 4.1140 4.1140 6.6546 6.6546 6.7027 6.7027 7.6794 7.6794 7.6940 7.6940 12.3765 12.3765 12.6502 12.6502 14.5614 14.5614 15.0203 15.0203 k = 0.4286 0.4286-0.0000 ( 2658 PWs) bands (ev): -8.0996 -8.0996 -8.0776 -8.0776 -7.4106 -7.4106 -7.4013 -7.4013 1.7265 1.7265 1.7574 1.7574 2.0135 2.0135 2.2818 2.2818 2.4822 2.4822 2.9230 2.9230 3.9512 3.9512 4.1941 4.1941 6.6604 6.6604 6.7217 6.7217 7.6656 7.6656 7.6827 7.6827 12.3136 12.3136 12.6497 12.6497 14.4907 14.4907 15.0487 15.0487 k = 0.4206 0.4206-0.0000 ( 2654 PWs) bands (ev): -8.1354 -8.1354 -8.1087 -8.1087 -7.4426 -7.4426 -7.4323 -7.4323 1.7571 1.7571 1.7954 1.7954 2.0148 2.0148 2.3377 2.3377 2.4724 2.4724 2.9960 2.9960 3.9919 3.9919 4.2798 4.2798 6.6666 6.6666 6.7429 6.7429 7.6508 7.6508 7.6703 7.6703 12.2470 12.2470 12.6488 12.6488 14.4157 14.4157 15.0715 15.0722 k = 0.4127 0.4127-0.0000 ( 2648 PWs) bands (ev): -8.1743 -8.1743 -8.1424 -8.1424 -7.4772 -7.4772 -7.4660 -7.4660 1.7906 1.7906 1.8371 1.8371 2.0176 2.0176 2.3986 2.3986 2.4652 2.4652 3.0745 3.0745 4.0361 4.0361 4.3705 4.3705 6.6730 6.6730 6.7662 6.7662 7.6352 7.6352 7.6566 7.6566 12.1774 12.1774 12.6474 12.6474 14.3370 14.3370 15.0486 15.0489 k = 0.4048 0.4048-0.0000 ( 2648 PWs) bands (ev): -8.2162 -8.2162 -8.1787 -8.1787 -7.5144 -7.5144 -7.5024 -7.5024 1.8269 1.8269 1.8824 1.8824 2.0220 2.0220 2.4579 2.4579 2.4673 2.4673 3.1580 3.1580 4.0837 4.0837 4.4657 4.4657 6.6795 6.6795 6.7916 6.7916 7.6193 7.6193 7.6418 7.6418 12.1053 12.1053 12.6455 12.6455 14.2551 14.2551 14.9927 14.9929 k = 0.3968 0.3968-0.0000 ( 2646 PWs) bands (ev): -8.2608 -8.2608 -8.2173 -8.2173 -7.5540 -7.5540 -7.5413 -7.5413 1.8658 1.8658 1.9314 1.9314 2.0280 2.0280 2.4592 2.4592 2.5351 2.5351 3.2464 3.2464 4.1345 4.1345 4.5649 4.5649 6.6858 6.6858 6.8192 6.8192 7.6032 7.6032 7.6259 7.6259 12.0315 12.0315 12.6429 12.6429 14.1708 14.1708 14.9322 14.9322 k = 0.3889 0.3889-0.0000 ( 2650 PWs) bands (ev): -8.3080 -8.3080 -8.2580 -8.2580 -7.5957 -7.5957 -7.5824 -7.5824 1.9070 1.9070 1.9839 1.9839 2.0356 2.0356 2.4619 2.4619 2.6096 2.6096 3.3394 3.3394 4.1883 4.1883 4.6675 4.6675 6.6918 6.6918 6.8487 6.8487 7.5873 7.5873 7.6089 7.6089 11.9565 11.9565 12.6394 12.6394 14.0843 14.0843 14.8683 14.8683 k = 0.3810 0.3810-0.0000 ( 2646 PWs) bands (ev): -8.3576 -8.3576 -8.3007 -8.3007 -7.6395 -7.6395 -7.6256 -7.6256 1.9503 1.9503 2.0387 2.0387 2.0460 2.0460 2.4685 2.4685 2.6881 2.6881 3.4367 3.4367 4.2448 4.2448 4.7733 4.7733 6.6972 6.6972 6.8802 6.8802 7.5719 7.5719 7.5911 7.5911 11.8807 11.8807 12.6349 12.6349 13.9962 13.9962 14.8015 14.8015 k = 0.3730 0.3730-0.0000 ( 2647 PWs) bands (ev): -8.4094 -8.4094 -8.3452 -8.3452 -7.6850 -7.6850 -7.6708 -7.6708 1.9954 1.9954 2.0552 2.0552 2.0997 2.0997 2.4794 2.4794 2.7704 2.7704 3.5381 3.5381 4.3038 4.3038 4.8819 4.8819 6.7016 6.7016 6.9137 6.9137 7.5572 7.5572 7.5727 7.5727 11.8046 11.8046 12.6292 12.6292 13.9068 13.9068 14.7323 14.7323 k = 0.3651 0.3651-0.0000 ( 2643 PWs) bands (ev): -8.4632 -8.4632 -8.3914 -8.3914 -7.7323 -7.7323 -7.7178 -7.7178 2.0412 2.0412 2.0683 2.0683 2.1623 2.1623 2.4951 2.4951 2.8561 2.8561 3.6432 3.6432 4.3650 4.3650 4.9927 4.9927 6.7048 6.7048 6.9489 6.9489 7.5425 7.5425 7.5549 7.5549 11.7287 11.7287 12.6222 12.6222 13.8165 13.8165 14.6612 14.6612 k = 0.3571 0.3571-0.0000 ( 2653 PWs) bands (ev): -8.5188 -8.5188 -8.4389 -8.4389 -7.7811 -7.7811 -7.7663 -7.7663 2.0769 2.0769 2.0940 2.0940 2.2283 2.2283 2.5160 2.5160 2.9449 2.9449 3.7519 3.7519 4.4283 4.4283 5.1055 5.1055 6.7063 6.7063 6.9859 6.9859 7.5255 7.5255 7.5406 7.5406 11.6532 11.6532 12.6135 12.6135 13.7257 13.7257 14.5885 14.5886 k = 0.3492 0.3492-0.0000 ( 2653 PWs) bands (ev): -8.5760 -8.5760 -8.4877 -8.4877 -7.8312 -7.8312 -7.8161 -7.8161 2.0938 2.0938 2.1405 2.1405 2.2975 2.2975 2.5424 2.5424 3.0366 3.0366 3.8638 3.8638 4.4935 4.4935 5.2200 5.2200 6.7059 6.7059 7.0245 7.0245 7.5052 7.5052 7.5313 7.5313 11.5786 11.5786 12.6030 12.6030 13.6346 13.6346 14.5149 14.5149 k = 0.3413 0.3413-0.0000 ( 2649 PWs) bands (ev): -8.6346 -8.6346 -8.5376 -8.5376 -7.8826 -7.8826 -7.8672 -7.8672 2.1103 2.1103 2.1890 2.1890 2.3699 2.3699 2.5747 2.5747 3.1308 3.1308 3.9787 3.9787 4.5601 4.5601 5.3357 5.3357 6.7031 6.7031 7.0646 7.0646 7.4831 7.4831 7.5260 7.5260 11.5052 11.5052 12.5905 12.5905 13.5435 13.5435 14.4407 14.4407 k = 0.3333 0.3333-0.0000 ( 2653 PWs) bands (ev): -8.6944 -8.6944 -8.5884 -8.5884 -7.9350 -7.9350 -7.9191 -7.9191 2.1277 2.1277 2.2376 2.2376 2.4453 2.4453 2.6133 2.6133 3.2272 3.2272 4.0962 4.0962 4.6282 4.6282 5.4523 5.4523 6.6977 6.6977 7.1060 7.1060 7.4600 7.4600 7.5244 7.5244 11.4333 11.4333 12.5757 12.5757 13.4528 13.4528 14.3665 14.3665 k = 0.3254 0.3254-0.0000 ( 2655 PWs) bands (ev): -8.7552 -8.7552 -8.6399 -8.6399 -7.9884 -7.9884 -7.9718 -7.9718 2.1463 2.1463 2.2859 2.2859 2.5237 2.5237 2.6582 2.6582 3.3256 3.3256 4.2161 4.2161 4.6974 4.6974 5.5694 5.5694 6.6895 6.6895 7.1485 7.1485 7.4362 7.4362 7.5267 7.5267 11.3632 11.3632 12.5583 12.5583 13.3627 13.3627 14.2928 14.2928 k = 0.3175 0.3175-0.0000 ( 2655 PWs) bands (ev): -8.8169 -8.8169 -8.6921 -8.6921 -8.0427 -8.0427 -8.0251 -8.0251 2.1659 2.1659 2.3338 2.3338 2.6050 2.6050 2.7096 2.7096 3.4256 3.4256 4.3380 4.3380 4.7676 4.7676 5.6867 5.6867 6.6783 6.6783 7.1921 7.1921 7.4117 7.4117 7.5330 7.5330 11.2952 11.2952 12.5382 12.5382 13.2735 13.2735 14.2202 14.2202 k = 0.3095 0.3095-0.0000 ( 2653 PWs) bands (ev): -8.8792 -8.8792 -8.7446 -8.7446 -8.0976 -8.0976 -8.0786 -8.0786 2.1866 2.1866 2.3814 2.3814 2.6891 2.6891 2.7672 2.7672 3.5270 3.5270 4.4616 4.4616 4.8385 4.8385 5.8038 5.8038 6.6642 6.6642 7.2363 7.2363 7.3868 7.3868 7.5432 7.5432 11.2295 11.2295 12.5151 12.5151 13.1856 13.1856 14.1491 14.1491 k = 0.3016 0.3016-0.0000 ( 2653 PWs) bands (ev): -8.9420 -8.9420 -8.7975 -8.7975 -8.1532 -8.1532 -8.1324 -8.1324 2.2082 2.2082 2.4289 2.4289 2.7760 2.7760 2.8305 2.8305 3.6294 3.6294 4.5863 4.5863 4.9102 4.9102 5.9203 5.9203 6.6471 6.6471 7.2811 7.2811 7.3615 7.3615 7.5574 7.5574 11.1664 11.1664 12.4890 12.4890 13.0991 13.0991 14.0801 14.0801 k = 0.2937 0.2937-0.0000 ( 2649 PWs) bands (ev): -9.0051 -9.0051 -8.8505 -8.8505 -8.2092 -8.2092 -8.1861 -8.1861 2.2307 2.2307 2.4766 2.4766 2.8655 2.8655 2.8992 2.8992 3.7327 3.7327 4.7118 4.7118 4.9825 4.9825 6.0358 6.0358 6.6274 6.6274 7.3262 7.3262 7.3359 7.3359 7.5753 7.5753 11.1061 11.1061 12.4596 12.4596 13.0146 13.0146 14.0134 14.0135 k = 0.2857 0.2857-0.0000 ( 2653 PWs) bands (ev): -9.0684 -9.0684 -8.9034 -8.9034 -8.2654 -8.2654 -8.2397 -8.2397 2.2541 2.2541 2.5250 2.5250 2.9574 2.9574 2.9729 2.9729 3.8364 3.8364 4.8374 4.8374 5.0556 5.0556 6.1497 6.1497 6.6054 6.6054 7.3102 7.3102 7.3712 7.3712 7.5967 7.5967 11.0489 11.0489 12.4271 12.4271 12.9322 12.9322 13.9496 13.9497 k = 0.2778 0.2778-0.0000 ( 2661 PWs) bands (ev): -9.1316 -9.1316 -8.9563 -8.9563 -8.3218 -8.3218 -8.2931 -8.2931 2.2783 2.2783 2.5743 2.5743 3.0481 3.0481 3.0544 3.0544 3.9404 3.9404 4.9619 4.9619 5.1301 5.1301 6.2614 6.2614 6.5813 6.5813 7.2845 7.2845 7.4160 7.4160 7.6211 7.6211 10.9950 10.9950 12.3915 12.3915 12.8523 12.8523 13.8889 13.8889 k = 0.2698 0.2698-0.0000 ( 2657 PWs) bands (ev): -9.1946 -9.1946 -9.0088 -9.0088 -8.3781 -8.3781 -8.3461 -8.3461 2.3033 2.3033 2.6249 2.6249 3.1309 3.1309 3.1502 3.1502 4.0444 4.0444 5.0832 5.0832 5.2074 5.2074 6.3701 6.3701 6.5562 6.5562 7.2590 7.2590 7.4601 7.4601 7.6482 7.6482 10.9446 10.9446 12.3530 12.3530 12.7753 12.7753 13.8315 13.8315 k = 0.2619 0.2619-0.0000 ( 2659 PWs) bands (ev): -9.2573 -9.2573 -9.0610 -9.0610 -8.4343 -8.4343 -8.3986 -8.3986 2.3288 2.3288 2.6769 2.6769 3.2158 3.2158 3.2495 3.2495 4.1482 4.1482 5.1965 5.1965 5.2921 5.2921 6.4700 6.4700 6.5354 6.5354 7.2339 7.2339 7.5032 7.5032 7.6774 7.6774 10.8978 10.8978 12.3121 12.3121 12.7015 12.7015 13.7773 13.7773 k = 0.2540 0.2540-0.0000 ( 2659 PWs) bands (ev): -9.3195 -9.3195 -9.1127 -9.1127 -8.4902 -8.4902 -8.4505 -8.4505 2.3550 2.3550 2.7306 2.7306 3.3036 3.3036 3.3512 3.3512 4.2515 4.2515 5.2940 5.2940 5.3910 5.3910 6.4897 6.4897 6.5903 6.5903 7.2093 7.2093 7.5451 7.5451 7.7084 7.7084 10.8550 10.8550 12.2691 12.2691 12.6314 12.6314 13.7265 13.7265 k = 0.2460 0.2460-0.0000 ( 2659 PWs) bands (ev): -9.3811 -9.3811 -9.1637 -9.1637 -8.5456 -8.5456 -8.5017 -8.5017 2.3817 2.3817 2.7860 2.7860 3.3940 3.3940 3.4549 3.4549 4.3542 4.3542 5.3764 5.3764 5.5029 5.5029 6.4629 6.4629 6.6868 6.6868 7.1856 7.1856 7.5855 7.5855 7.7404 7.7404 10.8160 10.8160 12.2248 12.2248 12.5653 12.5653 13.6788 13.6788 k = 0.2381 0.2381-0.0000 ( 2663 PWs) bands (ev): -9.4419 -9.4419 -9.2141 -9.2141 -8.6004 -8.6004 -8.5522 -8.5522 2.4088 2.4088 2.8433 2.8433 3.4868 3.4868 3.5607 3.5607 4.4561 4.4561 5.4511 5.4511 5.6198 5.6198 6.4329 6.4329 6.7813 6.7813 7.1631 7.1631 7.6239 7.6239 7.7730 7.7730 10.7812 10.7812 12.1798 12.1798 12.5036 12.5036 13.6341 13.6341 k = 0.2302 0.2302-0.0000 ( 2659 PWs) bands (ev): -9.5019 -9.5019 -9.2636 -9.2636 -8.6545 -8.6545 -8.6017 -8.6017 2.4363 2.4363 2.9023 2.9023 3.5816 3.5816 3.6684 3.6684 4.5570 4.5570 5.5220 5.5220 5.7369 5.7369 6.4019 6.4019 6.8714 6.8714 7.1422 7.1422 7.6602 7.6602 7.8055 7.8055 10.7505 10.7505 12.1350 12.1350 12.4468 12.4468 13.5921 13.5921 k = 0.2222 0.2222-0.0000 ( 2651 PWs) bands (ev): -9.5609 -9.5609 -9.3122 -9.3122 -8.7078 -8.7078 -8.6503 -8.6503 2.4641 2.4641 2.9633 2.9633 3.6782 3.6782 3.7778 3.7778 4.6568 4.6568 5.5908 5.5908 5.8516 5.8516 6.3706 6.3706 6.9559 6.9559 7.1235 7.1235 7.6942 7.6942 7.8373 7.8373 10.7240 10.7240 12.0912 12.0912 12.3953 12.3953 13.5524 13.5524 k = 0.2143 0.2143-0.0000 ( 2657 PWs) bands (ev): -9.6187 -9.6187 -9.3598 -9.3598 -8.7602 -8.7602 -8.6979 -8.6979 2.4921 2.4921 3.0260 3.0260 3.7763 3.7763 3.8887 3.8887 4.7552 4.7552 5.6578 5.6578 5.9625 5.9625 6.3393 6.3393 7.0341 7.0341 7.1079 7.1079 7.7255 7.7255 7.8679 7.8679 10.7015 10.7015 12.0492 12.0492 12.3495 12.3495 13.5147 13.5147 k = 0.2063 0.2063-0.0000 ( 2659 PWs) bands (ev): -9.6754 -9.6754 -9.4063 -9.4063 -8.8115 -8.8115 -8.7443 -8.7443 2.5202 2.5202 3.0905 3.0905 3.8757 3.8757 4.0011 4.0011 4.8523 4.8523 5.7233 5.7233 6.0677 6.0677 6.3083 6.3083 7.0917 7.0917 7.1101 7.1101 7.7540 7.7540 7.8965 7.8965 10.6831 10.6831 12.0101 12.0101 12.3099 12.3099 13.4786 13.4786 k = 0.1984 0.1984-0.0000 ( 2659 PWs) bands (ev): -9.7307 -9.7307 -9.4517 -9.4517 -8.8616 -8.8616 -8.7895 -8.7895 2.5484 2.5484 3.1568 3.1568 3.9760 3.9760 4.1148 4.1148 4.9478 4.9478 5.7875 5.7875 6.1654 6.1654 6.2783 6.2783 7.0873 7.0873 7.1720 7.1720 7.7797 7.7797 7.9226 7.9226 10.6685 10.6685 11.9746 11.9746 12.2767 12.2767 13.4439 13.4439 k = 0.1905 0.1905-0.0000 ( 2663 PWs) bands (ev): -9.7845 -9.7845 -9.4958 -9.4958 -8.9105 -8.9105 -8.8335 -8.8335 2.5766 2.5766 3.2247 3.2247 4.0771 4.0771 4.2295 4.2295 5.0417 5.0417 5.8503 5.8503 6.2380 6.2380 6.2652 6.2652 7.0869 7.0869 7.2287 7.2287 7.8025 7.8025 7.9455 7.9455 10.6576 10.6576 11.9437 11.9437 12.2504 12.2504 13.4101 13.4101 k = 0.1825 0.1825-0.0000 ( 2663 PWs) bands (ev): -9.8369 -9.8369 -9.5386 -9.5386 -8.9581 -8.9581 -8.8761 -8.8761 2.6046 2.6046 3.2942 3.2942 4.1786 4.1786 4.3450 4.3450 5.1339 5.1339 5.9115 5.9115 6.2163 6.2163 6.3362 6.3362 7.0947 7.0947 7.2773 7.2773 7.8224 7.8224 7.9648 7.9648 10.6500 10.6500 11.9179 11.9179 12.2312 12.2312 13.3771 13.3771 k = 0.1746 0.1746-0.0000 ( 2665 PWs) bands (ev): -9.8876 -9.8876 -9.5800 -9.5800 -9.0043 -9.0043 -8.9173 -8.9173 2.6324 2.6324 3.3651 3.3651 4.2802 4.2802 4.4612 4.4612 5.2241 5.2241 5.9713 5.9713 6.1889 6.1889 6.4010 6.4010 7.1125 7.1125 7.3175 7.3175 7.8396 7.8396 7.9797 7.9797 10.6455 10.6455 11.8980 11.8980 12.2193 12.2193 13.3444 13.3444 k = 0.1667 0.1667-0.0000 ( 2665 PWs) bands (ev): -9.9367 -9.9367 -9.6200 -9.6200 -9.0489 -9.0489 -8.9571 -8.9571 2.6600 2.6600 3.4373 3.4373 4.3816 4.3816 4.5777 4.5777 5.3122 5.3122 6.0294 6.0294 6.1629 6.1629 6.4517 6.4517 7.1412 7.1412 7.3489 7.3489 7.8541 7.8541 7.9901 7.9901 10.6436 10.6436 11.8844 11.8844 12.2147 12.2147 13.3120 13.3120 k = 0.1587 0.1587-0.0000 ( 2665 PWs) bands (ev): -9.9839 -9.9839 -9.6585 -9.6585 -9.0920 -9.0920 -8.9953 -8.9953 2.6871 2.6871 3.5106 3.5106 4.4825 4.4825 4.6943 4.6943 5.3978 5.3978 6.0853 6.0853 6.1392 6.1392 6.4882 6.4882 7.1807 7.1807 7.3716 7.3716 7.8662 7.8662 7.9954 7.9954 10.6439 10.6439 11.8775 11.8775 12.2175 12.2175 13.2795 13.2795 k = 0.1508 0.1508-0.0000 ( 2665 PWs) bands (ev): -10.0293 -10.0293 -9.6954 -9.6954 -9.1334 -9.1334 -9.0320 -9.0320 2.7138 2.7138 3.5850 3.5850 4.5825 4.5825 4.8107 4.8107 5.4804 5.4804 6.1142 6.1142 6.1433 6.1433 6.5118 6.5118 7.2292 7.2292 7.3856 7.3856 7.8761 7.8761 7.9955 7.9955 10.6461 10.6461 11.8775 11.8775 12.2275 12.2275 13.2444 13.2463 k = 0.1429 0.1429-0.0000 ( 2667 PWs) bands (ev): -10.0728 -10.0728 -9.7307 -9.7307 -9.1731 -9.1731 -9.0670 -9.0670 2.7398 2.7398 3.6602 3.6602 4.6813 4.6813 4.9266 4.9266 5.5591 5.5591 6.0976 6.0976 6.1945 6.1945 6.5248 6.5248 7.2838 7.2838 7.3913 7.3913 7.8842 7.8842 7.9902 7.9902 10.6497 10.6497 11.8845 11.8845 12.2444 12.2444 13.1067 13.1067 k = 0.1349 0.1349-0.0000 ( 2673 PWs) bands (ev): -10.1143 -10.1143 -9.7644 -9.7644 -9.2110 -9.2110 -9.1004 -9.1004 2.7652 2.7652 3.7359 3.7359 4.7785 4.7785 5.0417 5.0417 5.6324 5.6324 6.0850 6.0850 6.2449 6.2449 6.5299 6.5299 7.3402 7.3402 7.3908 7.3908 7.8907 7.8907 7.9797 7.9797 10.6543 10.6543 11.8984 11.8984 12.2677 12.2677 12.9652 12.9652 k = 0.1270 0.1270-0.0000 ( 2669 PWs) bands (ev): -10.1538 -10.1538 -9.7963 -9.7963 -9.2470 -9.2470 -9.1321 -9.1321 2.7898 2.7898 3.8120 3.8120 4.8736 4.8736 5.1555 5.1555 5.6978 5.6978 6.0802 6.0802 6.2931 6.2931 6.5291 6.5291 7.3692 7.3692 7.4112 7.4112 7.8958 7.8958 7.9642 7.9642 10.6594 10.6594 11.9190 11.9190 12.2969 12.2969 12.8262 12.8262 k = 0.1190 0.1190-0.0000 ( 2669 PWs) bands (ev): -10.1911 -10.1911 -9.8266 -9.8266 -9.2812 -9.2812 -9.1621 -9.1621 2.8135 2.8135 3.8882 3.8882 4.9663 4.9663 5.2676 5.2676 5.7514 5.7514 6.0871 6.0871 6.3388 6.3388 6.5244 6.5244 7.3550 7.3550 7.4669 7.4669 7.8989 7.8989 7.9451 7.9451 10.6647 10.6647 11.9458 11.9458 12.3309 12.3309 12.6903 12.6903 k = 0.1111 0.1111-0.0000 ( 2669 PWs) bands (ev): -10.2263 -10.2263 -9.8550 -9.8550 -9.3133 -9.3133 -9.1903 -9.1903 2.8363 2.8363 3.9641 3.9641 5.0560 5.0560 5.3777 5.3777 5.7893 5.7893 6.1100 6.1100 6.3815 6.3815 6.5172 6.5172 7.3313 7.3313 7.5234 7.5234 7.8952 7.8952 7.9278 7.9278 10.6697 10.6697 11.9784 11.9784 12.3684 12.3684 12.5591 12.5591 k = 0.1032 0.1032-0.0000 ( 2669 PWs) bands (ev): -10.2592 -10.2592 -9.8817 -9.8817 -9.3435 -9.3435 -9.2166 -9.2166 2.8580 2.8580 4.0394 4.0394 5.1422 5.1422 5.4852 5.4852 5.8106 5.8106 6.1496 6.1496 6.4209 6.4209 6.5084 6.5084 7.3015 7.3015 7.5770 7.5770 7.8743 7.8743 7.9239 7.9239 10.6742 10.6742 12.0162 12.0162 12.3940 12.3940 12.4475 12.4475 k = 0.0952 0.0952-0.0000 ( 2665 PWs) bands (ev): -10.2899 -10.2899 -9.9064 -9.9064 -9.3716 -9.3716 -9.2412 -9.2412 2.8785 2.8785 4.1136 4.1136 5.2246 5.2246 5.5898 5.5898 5.8187 5.8187 6.2028 6.2028 6.4564 6.4564 6.4991 6.4991 7.2669 7.2669 7.6259 7.6259 7.8420 7.8420 7.9285 7.9285 10.6778 10.6778 12.0584 12.0584 12.2989 12.2989 12.4644 12.4644 k = 0.0873 0.0873-0.0000 ( 2665 PWs) bands (ev): -10.3183 -10.3183 -9.9294 -9.9294 -9.3976 -9.3976 -9.2639 -9.2639 2.8978 2.8978 4.1864 4.1864 5.3025 5.3025 5.6908 5.6908 5.8186 5.8186 6.2644 6.2644 6.4815 6.4815 6.4959 6.4959 7.2287 7.2287 7.6685 7.6685 7.8057 7.8057 7.9363 7.9363 10.6804 10.6804 12.1023 12.1023 12.1852 12.1852 12.5093 12.5093 k = 0.0794 0.0794-0.0000 ( 2671 PWs) bands (ev): -10.3444 -10.3444 -9.9504 -9.9504 -9.4215 -9.4215 -9.2847 -9.2847 2.9157 2.9157 4.2570 4.2570 5.3754 5.3754 5.7878 5.7878 5.8142 5.8142 6.3308 6.3308 6.4761 6.4761 6.5190 6.5190 7.1880 7.1880 7.6983 7.6983 7.7727 7.7727 7.9466 7.9466 10.6817 10.6817 12.0660 12.0660 12.1602 12.1602 12.5562 12.5562 k = 0.0714 0.0714-0.0000 ( 2675 PWs) bands (ev): -10.3681 -10.3681 -9.9695 -9.9695 -9.4431 -9.4431 -9.3035 -9.3035 2.9322 2.9322 4.3250 4.3250 5.4427 5.4427 5.8074 5.8074 5.8807 5.8807 6.3991 6.3991 6.4671 6.4671 6.5416 6.5416 7.1460 7.1460 7.6898 7.6898 7.7694 7.7694 7.9591 7.9591 10.6816 10.6816 11.9638 11.9638 12.2104 12.2104 12.6030 12.6030 k = 0.0635 0.0635-0.0000 ( 2675 PWs) bands (ev): -10.3893 -10.3893 -9.9866 -9.9866 -9.4626 -9.4626 -9.3205 -9.3205 2.9473 2.9473 4.3895 4.3895 5.5038 5.5038 5.8003 5.8003 5.9684 5.9684 6.4540 6.4540 6.4724 6.4724 6.5595 6.5595 7.1039 7.1039 7.6486 7.6486 7.7909 7.7909 7.9734 7.9734 10.6802 10.6802 11.8680 11.8680 12.2640 12.2640 12.6483 12.6483 k = 0.0556 0.0556-0.0000 ( 2679 PWs) bands (ev): -10.4082 -10.4082 -10.0018 -10.0018 -9.4799 -9.4799 -9.3355 -9.3355 2.9607 2.9607 4.4498 4.4498 5.5582 5.5582 5.7937 5.7937 6.0507 6.0507 6.4481 6.4481 6.5388 6.5388 6.5721 6.5721 7.0631 7.0631 7.5993 7.5993 7.8137 7.8137 7.9889 7.9889 10.6773 10.6773 11.7811 11.7811 12.3185 12.3185 12.6910 12.6910 k = 0.0476 0.0476-0.0000 ( 2683 PWs) bands (ev): -10.4245 -10.4245 -10.0149 -10.0149 -9.4949 -9.4949 -9.3485 -9.3485 2.9725 2.9725 4.5050 4.5050 5.6051 5.6051 5.7883 5.7883 6.1273 6.1273 6.4408 6.4408 6.5790 6.5790 6.6060 6.6060 7.0251 7.0251 7.5469 7.5469 7.8340 7.8340 8.0045 8.0045 10.6733 10.6733 11.7040 11.7040 12.3724 12.3724 12.7295 12.7295 k = 0.0397 0.0397-0.0000 ( 2683 PWs) bands (ev): -10.4384 -10.4384 -10.0261 -10.0261 -9.5077 -9.5077 -9.3596 -9.3596 2.9826 2.9826 4.5541 4.5541 5.6438 5.6438 5.7848 5.7848 6.1975 6.1975 6.4344 6.4344 6.5801 6.5801 6.6704 6.6704 6.9914 6.9914 7.4936 7.4936 7.8513 7.8513 8.0194 8.0194 10.6684 10.6684 11.6378 11.6378 12.4239 12.4239 12.7620 12.7620 k = 0.0317 0.0317-0.0000 ( 2687 PWs) bands (ev): -10.4498 -10.4498 -10.0353 -10.0353 -9.5181 -9.5181 -9.3686 -9.3686 2.9909 2.9909 4.5961 4.5961 5.6736 5.6736 5.7839 5.7839 6.2608 6.2608 6.4293 6.4293 6.5754 6.5754 6.7296 6.7296 6.9642 6.9642 7.4409 7.4409 7.8656 7.8656 8.0327 8.0327 10.6632 10.6632 11.5830 11.5830 12.4707 12.4707 12.7849 12.7849 k = 0.0238 0.0238-0.0000 ( 2683 PWs) bands (ev): -10.4587 -10.4587 -10.0424 -10.0424 -9.5262 -9.5262 -9.3757 -9.3757 2.9974 2.9974 4.6301 4.6301 5.6941 5.6941 5.7859 5.7859 6.3162 6.3162 6.4260 6.4260 6.5652 6.5652 6.7798 6.7798 6.9463 6.9463 7.3910 7.3910 7.8770 7.8770 8.0438 8.0438 10.6581 10.6581 11.5401 11.5401 12.5101 12.5101 12.7974 12.7974 k = 0.0159 0.0159-0.0000 ( 2683 PWs) bands (ev): -10.4650 -10.4650 -10.0475 -10.0475 -9.5321 -9.5321 -9.3807 -9.3807 3.0021 3.0021 4.6551 4.6551 5.7062 5.7062 5.7897 5.7897 6.3611 6.3611 6.4256 6.4256 6.5506 6.5506 6.8148 6.8148 6.9413 6.9413 7.3477 7.3477 7.8853 7.8853 8.0520 8.0520 10.6539 10.6539 11.5093 11.5093 12.5394 12.5394 12.8055 12.8055 k = 0.0079 0.0079-0.0000 ( 2687 PWs) bands (ev): -10.4688 -10.4688 -10.0506 -10.0506 -9.5356 -9.5356 -9.3837 -9.3837 3.0049 3.0049 4.6705 4.6705 5.7122 5.7122 5.7934 5.7934 6.3893 6.3893 6.4310 6.4310 6.5350 6.5350 6.8313 6.8313 6.9475 6.9475 7.3166 7.3166 7.8903 7.8903 8.0571 8.0571 10.6511 10.6511 11.4909 11.4909 12.5570 12.5570 12.8123 12.8123 k = 0.0000 0.0000 0.0000 ( 2685 PWs) bands (ev): -10.4701 -10.4701 -10.0516 -10.0516 -9.5367 -9.5367 -9.3847 -9.3847 3.0058 3.0058 4.6756 4.6756 5.7139 5.7139 5.7949 5.7949 6.3972 6.3972 6.4371 6.4371 6.5271 6.5271 6.8353 6.8353 6.9523 6.9523 7.3051 7.3051 7.8920 7.8920 8.0588 8.0588 10.6501 10.6501 11.4847 11.4847 12.5628 12.5628 12.8151 12.8151 k = 0.0000 0.0000 0.0000 ( 2685 PWs) bands (ev): -10.4701 -10.4701 -10.0516 -10.0516 -9.5367 -9.5367 -9.3847 -9.3847 3.0058 3.0058 4.6756 4.6756 5.7139 5.7139 5.7949 5.7949 6.3972 6.3972 6.4371 6.4371 6.5271 6.5271 6.8353 6.8353 6.9523 6.9523 7.3051 7.3051 7.8920 7.8920 8.0588 8.0588 10.6501 10.6501 11.4847 11.4847 12.5628 12.5628 12.8151 12.8151 k = 0.0000 0.0000 0.0112 ( 2693 PWs) bands (ev): -10.4696 -10.4696 -10.0512 -10.0512 -9.5374 -9.5374 -9.3852 -9.3852 3.0073 3.0073 4.6774 4.6774 5.7138 5.7138 5.7947 5.7947 6.3949 6.3949 6.4344 6.4344 6.5216 6.5216 6.8384 6.8384 6.9547 6.9547 7.3055 7.3055 7.8920 7.8920 8.0586 8.0586 10.6534 10.6534 11.4853 11.4853 12.5620 12.5620 12.8160 12.8160 k = 0.0000 0.0000 0.0224 ( 2694 PWs) bands (ev): -10.4679 -10.4679 -10.0500 -10.0500 -9.5395 -9.5395 -9.3864 -9.3864 3.0117 3.0117 4.6827 4.6827 5.7137 5.7137 5.7943 5.7943 6.3884 6.3884 6.4265 6.4265 6.5054 6.5054 6.8473 6.8473 6.9620 6.9620 7.3065 7.3065 7.8917 7.8917 8.0582 8.0582 10.6633 10.6633 11.4872 11.4872 12.5597 12.5597 12.8188 12.8188 k = 0.0000 0.0000 0.0335 ( 2694 PWs) bands (ev): -10.4652 -10.4652 -10.0480 -10.0480 -9.5429 -9.5429 -9.3886 -9.3886 3.0190 3.0190 4.6915 4.6915 5.7134 5.7134 5.7937 5.7937 6.3777 6.3777 6.4141 6.4141 6.4791 6.4791 6.8614 6.8614 6.9738 6.9738 7.3075 7.3075 7.8913 7.8913 8.0574 8.0574 10.6798 10.6798 11.4902 11.4902 12.5558 12.5558 12.8233 12.8233 k = 0.0000 0.0000 0.0447 ( 2674 PWs) bands (ev): -10.4614 -10.4614 -10.0451 -10.0451 -9.5477 -9.5477 -9.3915 -9.3915 3.0292 3.0292 4.7038 4.7038 5.7130 5.7130 5.7928 5.7928 6.3633 6.3633 6.3982 6.3982 6.4440 6.4440 6.8798 6.8798 6.9895 6.9895 7.3079 7.3079 7.8908 7.8908 8.0564 8.0564 10.7028 10.7028 11.4945 11.4945 12.5503 12.5503 12.8297 12.8297 k = 0.0000 0.0000 0.0559 ( 2682 PWs) bands (ev): -10.4565 -10.4565 -10.0415 -10.0415 -9.5537 -9.5537 -9.3954 -9.3954 3.0423 3.0423 4.7195 4.7195 5.7126 5.7126 5.7916 5.7916 6.3448 6.3448 6.3795 6.3795 6.4017 6.4017 6.9016 6.9016 7.0086 7.0086 7.3068 7.3068 7.8901 7.8901 8.0550 8.0550 10.7321 10.7321 11.5000 11.5000 12.5433 12.5433 12.8380 12.8380 k = 0.0000 0.0000 0.0671 ( 2678 PWs) bands (ev): -10.4505 -10.4505 -10.0371 -10.0371 -9.5611 -9.5611 -9.4000 -9.4000 3.0582 3.0582 4.7387 4.7387 5.7120 5.7120 5.7903 5.7903 6.3189 6.3189 6.3574 6.3574 6.3589 6.3589 6.9260 6.9260 7.0305 7.0305 7.3033 7.3033 7.8893 7.8893 8.0532 8.0532 10.7677 10.7677 11.5067 11.5067 12.5348 12.5348 12.8480 12.8480 k = 0.0000 0.0000 0.0783 ( 2670 PWs) bands (ev): -10.4435 -10.4435 -10.0319 -10.0319 -9.5698 -9.5698 -9.4055 -9.4055 3.0771 3.0771 4.7613 4.7613 5.7114 5.7114 5.7887 5.7887 6.2753 6.2753 6.3228 6.3228 6.3370 6.3370 6.9523 6.9523 7.0546 7.0546 7.2968 7.2968 7.8882 7.8882 8.0512 8.0512 10.8093 10.8093 11.5146 11.5146 12.5249 12.5249 12.8598 12.8598 k = 0.0000 0.0000 0.0894 ( 2678 PWs) bands (ev): -10.4354 -10.4354 -10.0260 -10.0260 -9.5796 -9.5796 -9.4119 -9.4119 3.0988 3.0988 4.7872 4.7872 5.7108 5.7108 5.7869 5.7869 6.2160 6.2160 6.2973 6.2973 6.3142 6.3142 6.9800 6.9800 7.0804 7.0804 7.2867 7.2867 7.8870 7.8870 8.0488 8.0488 10.8568 10.8568 11.5237 11.5237 12.5135 12.5135 12.8733 12.8733 k = 0.0000 0.0000 0.1006 ( 2678 PWs) bands (ev): -10.4264 -10.4264 -10.0193 -10.0193 -9.5907 -9.5907 -9.4190 -9.4190 3.1234 3.1234 4.8164 4.8164 5.7101 5.7101 5.7849 5.7849 6.1492 6.1492 6.2740 6.2740 6.2911 6.2911 7.0087 7.0087 7.1075 7.1075 7.2726 7.2726 7.8857 7.8857 8.0460 8.0460 10.9099 10.9099 11.5339 11.5339 12.5008 12.5008 12.8886 12.8886 k = 0.0000 0.0000 0.1118 ( 2670 PWs) bands (ev): -10.4163 -10.4163 -10.0118 -10.0118 -9.6029 -9.6029 -9.4270 -9.4270 3.1508 3.1508 4.8488 4.8488 5.7094 5.7094 5.7827 5.7827 6.0777 6.0777 6.2511 6.2511 6.2679 6.2679 7.0381 7.0381 7.1355 7.1355 7.2542 7.2542 7.8841 7.8841 8.0429 8.0429 10.9684 10.9684 11.5453 11.5453 12.4866 12.4866 12.9057 12.9057 k = 0.0000 0.0000 0.1230 ( 2670 PWs) bands (ev): -10.4052 -10.4052 -10.0036 -10.0036 -9.6162 -9.6162 -9.4357 -9.4357 3.1810 3.1810 4.8843 4.8843 5.7088 5.7088 5.7802 5.7802 6.0026 6.0026 6.2284 6.2284 6.2449 6.2449 7.0678 7.0678 7.1640 7.1640 7.2315 7.2315 7.8824 7.8824 8.0393 8.0393 11.0319 11.0319 11.5578 11.5578 12.4712 12.4712 12.9244 12.9244 k = 0.0000 0.0000 0.1342 ( 2658 PWs) bands (ev): -10.3932 -10.3932 -9.9948 -9.9948 -9.6305 -9.6305 -9.4452 -9.4452 3.2140 3.2140 4.9229 4.9229 5.7082 5.7082 5.7775 5.7775 5.9247 5.9247 6.2060 6.2060 6.2221 6.2221 7.0977 7.0977 7.1912 7.1912 7.2059 7.2059 7.8805 7.8805 8.0354 8.0354 11.1002 11.1002 11.5714 11.5714 12.4546 12.4546 12.9447 12.9447 k = 0.0000 0.0000 0.1453 ( 2650 PWs) bands (ev): -10.3802 -10.3802 -9.9852 -9.9852 -9.6459 -9.6459 -9.4555 -9.4555 3.2498 3.2498 4.9645 4.9645 5.7076 5.7076 5.7736 5.7736 5.8453 5.8453 6.1840 6.1840 6.1999 6.1999 7.1275 7.1275 7.1714 7.1714 7.2230 7.2230 7.8785 7.8785 8.0310 8.0310 11.1730 11.1730 11.5861 11.5861 12.4367 12.4367 12.9666 12.9666 k = 0.0000 0.0000 0.1565 ( 2654 PWs) bands (ev): -10.3663 -10.3663 -9.9749 -9.9749 -9.6621 -9.6621 -9.4664 -9.4664 3.2882 3.2882 5.0089 5.0089 5.7072 5.7072 5.7514 5.7514 5.7823 5.7823 6.1626 6.1626 6.1782 6.1782 7.1355 7.1355 7.1572 7.1572 7.2515 7.2515 7.8763 7.8763 8.0262 8.0262 11.2499 11.2499 11.6018 11.6018 12.4178 12.4178 12.9901 12.9901 k = 0.0000 0.0000 0.1677 ( 2646 PWs) bands (ev): -10.3516 -10.3516 -9.9641 -9.9641 -9.6793 -9.6793 -9.4780 -9.4780 3.3294 3.3294 5.0562 5.0562 5.6735 5.6735 5.7068 5.7068 5.7733 5.7733 6.1418 6.1418 6.1573 6.1573 7.0952 7.0952 7.1865 7.1865 7.2800 7.2800 7.8739 7.8739 8.0210 8.0210 11.3307 11.3307 11.6185 11.6185 12.3977 12.3977 13.0150 13.0150 k = 0.0000 0.0000 0.1789 ( 2658 PWs) bands (ev): -10.3360 -10.3360 -9.9525 -9.9525 -9.6973 -9.6973 -9.4903 -9.4903 3.3732 3.3732 5.1060 5.1060 5.5888 5.5888 5.7066 5.7066 5.7698 5.7698 6.1218 6.1218 6.1371 6.1371 7.0509 7.0509 7.2154 7.2154 7.3079 7.3079 7.8715 7.8715 8.0152 8.0152 11.4149 11.4149 11.6362 11.6362 12.3767 12.3767 13.0413 13.0413 k = 0.0000 0.0000 0.1900 ( 2658 PWs) bands (ev): -10.3196 -10.3196 -9.9404 -9.9404 -9.7161 -9.7161 -9.5033 -9.5033 3.4196 3.4196 5.1585 5.1585 5.5026 5.5026 5.7066 5.7066 5.7668 5.7668 6.1026 6.1026 6.1179 6.1179 7.0028 7.0028 7.2437 7.2437 7.3350 7.3350 7.8690 7.8690 8.0091 8.0091 11.5022 11.5022 11.6549 11.6549 12.3548 12.3548 13.0690 13.0690 k = 0.0000 0.0000 0.2012 ( 2646 PWs) bands (ev): -10.3024 -10.3024 -9.9277 -9.9277 -9.7356 -9.7356 -9.5167 -9.5167 3.4686 3.4686 5.2134 5.2134 5.4156 5.4156 5.7067 5.7067 5.7640 5.7640 6.0844 6.0844 6.0995 6.0995 6.9513 6.9513 7.2712 7.2712 7.3612 7.3612 7.8665 7.8665 8.0024 8.0024 11.5924 11.5924 11.6745 11.6745 12.3319 12.3319 13.0978 13.0978 k = 0.0000 0.0000 0.2124 ( 2642 PWs) bands (ev): -10.2844 -10.2844 -9.9145 -9.9145 -9.7557 -9.7557 -9.5308 -9.5308 3.5201 3.5201 5.2705 5.2705 5.3282 5.3282 5.7071 5.7071 5.7613 5.7613 6.0673 6.0673 6.0822 6.0822 6.8964 6.8964 7.2980 7.2980 7.3862 7.3862 7.8640 7.8640 7.9953 7.9953 11.6850 11.6850 11.6949 11.6949 12.3084 12.3084 13.1276 13.1276 k = 0.0000 0.0000 0.2236 ( 2642 PWs) bands (ev): -10.2658 -10.2658 -9.9007 -9.9007 -9.7765 -9.7765 -9.5453 -9.5453 3.5741 3.5741 5.2405 5.2405 5.3299 5.3299 5.7077 5.7077 5.7586 5.7586 6.0512 6.0512 6.0660 6.0660 6.8386 6.8386 7.3239 7.3239 7.4098 7.4098 7.8618 7.8618 7.9877 7.9877 11.7162 11.7162 11.7797 11.7797 12.2841 12.2841 13.1584 13.1584 k = 0.0000 0.0000 0.2348 ( 2650 PWs) bands (ev): -10.2465 -10.2465 -9.8865 -9.8865 -9.7978 -9.7978 -9.5603 -9.5603 3.6306 3.6306 5.1528 5.1528 5.3912 5.3912 5.7085 5.7085 5.7559 5.7559 6.0364 6.0364 6.0508 6.0508 6.7781 6.7781 7.3487 7.3487 7.4318 7.4318 7.8598 7.8598 7.9797 7.9797 11.7382 11.7382 11.8761 11.8761 12.2591 12.2591 13.1897 13.1897 k = 0.0000 0.0000 0.2459 ( 2642 PWs) bands (ev): -10.2266 -10.2266 -9.8718 -9.8718 -9.8196 -9.8196 -9.5757 -9.5757 3.6894 3.6894 5.0653 5.0653 5.4545 5.4545 5.7095 5.7095 5.7532 5.7532 6.0229 6.0229 6.0368 6.0368 6.7152 6.7152 7.3724 7.3724 7.4520 7.4520 7.8582 7.8582 7.9712 7.9712 11.7610 11.7610 11.9738 11.9738 12.2336 12.2336 13.2210 13.2210 k = 0.0000 0.0000 0.2571 ( 2642 PWs) bands (ev): -10.2061 -10.2061 -9.8567 -9.8567 -9.8418 -9.8418 -9.5915 -9.5915 3.7505 3.7505 4.9782 4.9782 5.5194 5.5194 5.7108 5.7108 5.7505 5.7505 6.0107 6.0107 6.0241 6.0241 6.6501 6.6501 7.3949 7.3949 7.4701 7.4701 7.8572 7.8572 7.9623 7.9623 11.7845 11.7845 12.0724 12.0724 12.2077 12.2077 13.2506 13.2506 k = 0.0000 0.0000 0.2683 ( 2642 PWs) bands (ev): -10.1851 -10.1851 -9.8643 -9.8643 -9.8413 -9.8413 -9.6076 -9.6076 3.8139 3.8139 4.8917 4.8917 5.5859 5.5859 5.7124 5.7124 5.7478 5.7478 6.0000 6.0000 6.0125 6.0125 6.5832 6.5832 7.4161 7.4161 7.4858 7.4858 7.8570 7.8570 7.9531 7.9531 11.8087 11.8087 12.1703 12.1703 12.1825 12.1825 13.2641 13.2641 k = 0.0000 0.0000 0.2795 ( 2642 PWs) bands (ev): -10.1636 -10.1636 -9.8872 -9.8872 -9.8254 -9.8254 -9.6240 -9.6240 3.8794 3.8794 4.8060 4.8060 5.6537 5.6537 5.7143 5.7143 5.7451 5.7451 5.9907 5.9907 6.0024 6.0024 6.5147 6.5147 7.4358 7.4358 7.4989 7.4989 7.8578 7.8578 7.9436 7.9436 11.8334 11.8334 12.1543 12.1543 12.2710 12.2710 13.2344 13.2344 k = 0.0000 0.0000 0.2907 ( 2654 PWs) bands (ev): -10.1417 -10.1417 -9.9103 -9.9103 -9.8093 -9.8093 -9.6406 -9.6406 3.9470 3.9470 4.7211 4.7211 5.7139 5.7139 5.7251 5.7251 5.7424 5.7424 5.9829 5.9829 5.9936 5.9936 6.4449 6.4449 7.4539 7.4539 7.5092 7.5092 7.8596 7.8596 7.9339 7.9339 11.8587 11.8587 12.1274 12.1274 12.3696 12.3696 13.1873 13.1873 k = 0.0000 0.0000 0.3018 ( 2654 PWs) bands (ev): -10.1193 -10.1193 -9.9336 -9.9336 -9.7929 -9.7929 -9.6574 -9.6574 4.0167 4.0167 4.6372 4.6372 5.7179 5.7179 5.7396 5.7396 5.7932 5.7932 5.9766 5.9766 5.9865 5.9865 6.3740 6.3740 7.4703 7.4703 7.5164 7.5164 7.8627 7.8627 7.9241 7.9241 11.8844 11.8844 12.1002 12.1002 12.4673 12.4673 13.1309 13.1309 k = 0.0000 0.0000 0.3130 ( 2654 PWs) bands (ev): -10.0967 -10.0967 -9.9570 -9.9570 -9.7763 -9.7763 -9.6744 -9.6744 4.0884 4.0884 4.5544 4.5544 5.7204 5.7204 5.7368 5.7368 5.8633 5.8633 5.9718 5.9718 5.9814 5.9814 6.3024 6.3024 7.4848 7.4848 7.5206 7.5206 7.8670 7.8670 7.9144 7.9144 11.9106 11.9106 12.0729 12.0729 12.5634 12.5634 13.0666 13.0666 k = 0.0000 0.0000 0.3242 ( 2654 PWs) bands (ev): -10.0738 -10.0738 -9.9805 -9.9805 -9.7595 -9.7595 -9.6914 -9.6914 4.1619 4.1619 4.4730 4.4730 5.7229 5.7229 5.7339 5.7339 5.9305 5.9305 5.9686 5.9686 5.9813 5.9813 6.2302 6.2302 7.4972 7.4972 7.5217 7.5217 7.8726 7.8726 7.9049 7.9049 11.9371 11.9371 12.0455 12.0455 12.6573 12.6573 12.9954 12.9954 k = 0.0000 0.0000 0.3354 ( 2654 PWs) bands (ev): -10.0507 -10.0507 -10.0039 -10.0039 -9.7426 -9.7426 -9.7085 -9.7085 4.2372 4.2372 4.3929 4.3929 5.7256 5.7256 5.7311 5.7311 5.9634 5.9634 5.9667 5.9667 6.0175 6.0175 6.1580 6.1580 7.5072 7.5072 7.5197 7.5197 7.8794 7.8794 7.8957 7.8957 11.9640 11.9640 12.0182 12.0182 12.7482 12.7482 12.9180 12.9180 k = 0.0000 0.0000 0.3466 ( 2654 PWs) bands (ev): -10.0274 -10.0274 -10.0274 -10.0274 -9.7256 -9.7256 -9.7256 -9.7256 4.3143 4.3143 4.3143 4.3143 5.7283 5.7283 5.7283 5.7283 5.9659 5.9659 5.9659 5.9659 6.0861 6.0861 6.0861 6.0861 7.5148 7.5148 7.5148 7.5148 7.8872 7.8872 7.8872 7.8872 11.9910 11.9910 11.9910 11.9910 12.8353 12.8353 12.8353 12.8353 k = 0.0000 0.0000 0.3466 ( 2654 PWs) bands (ev): -10.0274 -10.0274 -10.0274 -10.0274 -9.7256 -9.7256 -9.7256 -9.7256 4.3143 4.3143 4.3143 4.3143 5.7283 5.7283 5.7283 5.7283 5.9659 5.9659 5.9659 5.9659 6.0861 6.0861 6.0861 6.0861 7.5148 7.5148 7.5148 7.5148 7.8872 7.8872 7.8872 7.8872 11.9910 11.9910 11.9910 11.9910 12.8353 12.8353 12.8353 12.8353 k = 0.0000 0.0114 0.3466 ( 2646 PWs) bands (ev): -10.0264 -10.0264 -10.0258 -10.0258 -9.7251 -9.7251 -9.7239 -9.7239 4.3123 4.3123 4.3138 4.3138 5.7240 5.7240 5.7264 5.7264 5.9471 5.9471 5.9649 5.9649 6.0846 6.0846 6.0992 6.0992 7.5132 7.5132 7.5189 7.5189 7.8846 7.8846 7.8879 7.8879 11.9938 11.9938 11.9972 11.9972 12.8291 12.8291 12.8359 12.8359 k = 0.0000 0.0227 0.3466 ( 2654 PWs) bands (ev): -10.0237 -10.0237 -10.0213 -10.0213 -9.7230 -9.7230 -9.7197 -9.7197 4.3071 4.3071 4.3121 4.3121 5.7133 5.7133 5.7187 5.7187 5.9052 5.9052 5.9576 5.9576 6.0891 6.0891 6.1193 6.1193 7.5096 7.5096 7.5296 7.5296 7.8787 7.8787 7.8880 7.8880 12.0044 12.0044 12.0133 12.0133 12.8167 12.8167 12.8312 12.8312 k = 0.0000 0.0341 0.3466 ( 2658 PWs) bands (ev): -10.0192 -10.0192 -10.0138 -10.0138 -9.7194 -9.7194 -9.7126 -9.7126 4.2984 4.2984 4.3091 4.3091 5.6967 5.6967 5.7054 5.7054 5.8504 5.8504 5.9454 5.9454 6.0965 6.0965 6.1382 6.1382 7.5037 7.5037 7.5461 7.5461 7.8690 7.8690 7.8879 7.8879 12.0221 12.0221 12.0397 12.0397 12.7979 12.7979 12.8216 12.8216 k = 0.0000 0.0455 0.3466 ( 2662 PWs) bands (ev): -10.0133 -10.0133 -10.0037 -10.0037 -9.7139 -9.7139 -9.7025 -9.7025 4.2863 4.2863 4.3048 4.3048 5.6751 5.6751 5.6867 5.6867 5.7880 5.7880 5.9286 5.9286 6.1051 6.1051 6.1530 6.1530 7.4957 7.4957 7.5670 7.5670 7.8551 7.8551 7.8877 7.8877 12.0466 12.0466 12.0760 12.0760 12.7727 12.7727 12.8073 12.8073 k = 0.0000 0.0568 0.3466 ( 2658 PWs) bands (ev): -10.0062 -10.0062 -9.9913 -9.9913 -9.7063 -9.7063 -9.6890 -9.6890 4.2709 4.2709 4.2989 4.2989 5.6482 5.6482 5.6623 5.6623 5.7223 5.7223 5.9074 5.9074 6.1137 6.1137 6.1628 6.1628 7.4861 7.4861 7.5900 7.5900 7.8364 7.8364 7.8876 7.8876 12.0776 12.0776 12.1216 12.1216 12.7413 12.7413 12.7886 12.7886 k = 0.0000 0.0682 0.3466 ( 2660 PWs) bands (ev): -9.9982 -9.9982 -9.9770 -9.9770 -9.6962 -9.6962 -9.6720 -9.6720 4.2521 4.2521 4.2912 4.2912 5.6095 5.6095 5.6324 5.6324 5.6625 5.6625 5.8819 5.8819 6.1213 6.1213 6.1681 6.1681 7.4750 7.4750 7.6131 7.6131 7.8125 7.8125 7.8874 7.8874 12.1144 12.1144 12.1759 12.1759 12.7045 12.7045 12.7657 12.7657 k = 0.0000 0.0795 0.3466 ( 2664 PWs) bands (ev): -9.9897 -9.9897 -9.9615 -9.9615 -9.6832 -9.6832 -9.6511 -9.6511 4.2301 4.2301 4.2815 4.2815 5.5472 5.5472 5.6014 5.6014 5.6189 5.6189 5.8521 5.8521 6.1272 6.1272 6.1692 6.1692 7.4629 7.4629 7.6339 7.6339 7.7831 7.7831 7.8871 7.8871 12.1567 12.1567 12.2380 12.2380 12.6632 12.6632 12.7390 12.7390 k = 0.0000 0.0909 0.3466 ( 2668 PWs) bands (ev): -9.9809 -9.9809 -9.9454 -9.9454 -9.6665 -9.6665 -9.6261 -9.6261 4.2050 4.2050 4.2693 4.2693 5.4727 5.4727 5.5701 5.5701 5.5815 5.5815 5.8183 5.8183 6.1307 6.1307 6.1668 6.1668 7.4499 7.4499 7.6504 7.6504 7.7479 7.7479 7.8866 7.8866 12.2037 12.2037 12.3070 12.3070 12.6188 12.6188 12.7095 12.7095 k = 0.0000 0.1023 0.3466 ( 2668 PWs) bands (ev): -9.9722 -9.9722 -9.9294 -9.9294 -9.6455 -9.6455 -9.5968 -9.5968 4.1770 4.1770 4.2542 4.2542 5.3950 5.3950 5.5352 5.5352 5.5466 5.5466 5.7806 5.7806 6.1311 6.1311 6.1616 6.1616 7.4362 7.4362 7.6592 7.6592 7.7082 7.7082 7.8855 7.8855 12.2547 12.2547 12.3815 12.3815 12.5731 12.5731 12.6780 12.6780 k = 0.0000 0.1136 0.3466 ( 2668 PWs) bands (ev): -9.9637 -9.9637 -9.9142 -9.9142 -9.6198 -9.6198 -9.5632 -9.5632 4.1463 4.1463 4.2357 4.2357 5.3174 5.3174 5.4945 5.4945 5.5152 5.5152 5.7393 5.7393 6.1280 6.1280 6.1543 6.1543 7.4216 7.4216 7.6445 7.6445 7.6788 7.6788 7.8836 7.8836 12.3087 12.3087 12.4577 12.4577 12.5305 12.5305 12.6457 12.6457 k = 0.0000 0.1250 0.3466 ( 2668 PWs) bands (ev): -9.9556 -9.9556 -9.9003 -9.9003 -9.5888 -9.5888 -9.5252 -9.5252 4.1131 4.1131 4.2131 4.2131 5.2413 5.2413 5.4502 5.4502 5.4851 5.4851 5.6946 5.6946 6.1207 6.1207 6.1456 6.1456 7.4052 7.4052 7.5962 7.5962 7.6695 7.6695 7.8804 7.8804 12.3646 12.3646 12.4734 12.4734 12.5536 12.5536 12.6141 12.6141 k = 0.0000 0.1364 0.3466 ( 2666 PWs) bands (ev): -9.9480 -9.9480 -9.8880 -9.8880 -9.5525 -9.5525 -9.4829 -9.4829 4.0777 4.0777 4.1860 4.1860 5.1682 5.1682 5.4034 5.4034 5.4556 5.4556 5.6470 5.6470 6.1096 6.1096 6.1354 6.1354 7.3845 7.3845 7.5405 7.5405 7.6558 7.6558 7.8758 7.8758 12.4153 12.4153 12.4404 12.4404 12.5843 12.5843 12.6369 12.6369 k = 0.0000 0.1477 0.3466 ( 2670 PWs) bands (ev): -9.9408 -9.9408 -9.8773 -9.8773 -9.5109 -9.5109 -9.4364 -9.4364 4.0403 4.0403 4.1537 4.1537 5.0990 5.0990 5.3546 5.3546 5.4261 5.4261 5.5968 5.5968 6.0952 6.0952 6.1234 6.1234 7.3531 7.3531 7.4880 7.4880 7.6330 7.6330 7.8699 7.8699 12.3929 12.3929 12.4777 12.4777 12.5617 12.5617 12.7236 12.7236 k = 0.0000 0.1591 0.3466 ( 2670 PWs) bands (ev): -9.9341 -9.9341 -9.8682 -9.8682 -9.4643 -9.4643 -9.3859 -9.3859 4.0013 4.0013 4.1158 4.1158 5.0344 5.0344 5.3043 5.3043 5.3965 5.3965 5.5444 5.5444 6.0782 6.0782 6.1089 6.1089 7.3017 7.3017 7.4494 7.4494 7.5998 7.5998 7.8631 7.8631 12.3598 12.3598 12.5019 12.5019 12.5698 12.5698 12.8104 12.8104 k = 0.0000 0.1705 0.3466 ( 2670 PWs) bands (ev): -9.9278 -9.9278 -9.8604 -9.8604 -9.4129 -9.4129 -9.3316 -9.3316 3.9610 3.9610 4.0720 4.0720 4.9751 4.9751 5.2527 5.2527 5.3663 5.3663 5.4903 5.4903 6.0591 6.0591 6.0913 6.0913 7.2297 7.2297 7.4263 7.4263 7.5555 7.5555 7.8559 7.8559 12.3312 12.3312 12.4887 12.4887 12.6179 12.6179 12.8956 12.8956 k = 0.0000 0.1818 0.3466 ( 2670 PWs) bands (ev): -9.9219 -9.9219 -9.8538 -9.8538 -9.3573 -9.3573 -9.2737 -9.2737 3.9197 3.9197 4.0223 4.0223 4.9212 4.9212 5.2002 5.2002 5.3347 5.3347 5.4351 5.4351 6.0382 6.0382 6.0706 6.0706 7.1446 7.1446 7.4126 7.4126 7.5003 7.5003 7.8484 7.8484 12.3079 12.3079 12.4698 12.4698 12.6734 12.6734 12.9774 12.9774 k = 0.0000 0.1932 0.3466 ( 2674 PWs) bands (ev): -9.9163 -9.9163 -9.8482 -9.8482 -9.2978 -9.2978 -9.2125 -9.2125 3.8776 3.8776 3.9671 3.9671 4.8724 4.8724 5.1472 5.1472 5.3008 5.3008 5.3797 5.3797 6.0153 6.0153 6.0467 6.0467 7.0525 7.0525 7.4034 7.4034 7.4352 7.4352 7.8410 7.8410 12.2898 12.2898 12.4518 12.4518 12.7288 12.7288 13.0543 13.0543 k = 0.0000 0.2045 0.3466 ( 2678 PWs) bands (ev): -9.9110 -9.9110 -9.8434 -9.8434 -9.2347 -9.2347 -9.1483 -9.1483 3.8350 3.8350 3.9070 3.9070 4.8282 4.8282 5.0940 5.0940 5.2631 5.2631 5.3249 5.3249 5.9897 5.9897 6.0203 6.0203 6.9573 6.9573 7.3580 7.3580 7.3998 7.3998 7.8337 7.8337 12.2766 12.2766 12.4355 12.4355 12.7825 12.7825 13.1253 13.1253 k = 0.0000 0.2159 0.3466 ( 2676 PWs) bands (ev): -9.9060 -9.9060 -9.8393 -9.8393 -9.1686 -9.1686 -9.0814 -9.0814 3.7919 3.7919 3.8430 3.8430 4.7879 4.7879 5.0409 5.0409 5.2198 5.2198 5.2720 5.2720 5.9598 5.9598 5.9927 5.9927 6.8621 6.8621 7.2750 7.2750 7.3961 7.3961 7.8264 7.8264 12.2677 12.2677 12.4210 12.4210 12.8338 12.8338 13.1893 13.1893 k = 0.0000 0.2273 0.3466 ( 2678 PWs) bands (ev): -9.9011 -9.9011 -9.8357 -9.8357 -9.0996 -9.0996 -9.0121 -9.0121 3.7473 3.7473 3.7772 3.7772 4.7506 4.7506 4.9881 4.9881 5.1703 5.1703 5.2207 5.2207 5.9240 5.9240 5.9658 5.9658 6.7697 6.7697 7.1851 7.1851 7.3946 7.3946 7.8191 7.8191 12.2624 12.2624 12.4080 12.4080 12.8825 12.8825 13.2460 13.2460 k = 0.0000 0.2386 0.3466 ( 2674 PWs) bands (ev): -9.8965 -9.8965 -9.8325 -9.8325 -9.0282 -9.0282 -8.9407 -8.9407 3.6937 3.6937 3.7183 3.7183 4.7153 4.7153 4.9360 4.9360 5.1159 5.1159 5.1684 5.1684 5.8822 5.8822 5.9401 5.9401 6.6824 6.6824 7.0901 7.0901 7.3946 7.3946 7.8117 7.8117 12.2600 12.2600 12.3963 12.3963 12.9285 12.9285 13.2953 13.2953 k = 0.0000 0.2500 0.3466 ( 2670 PWs) bands (ev): -9.8920 -9.8920 -9.8298 -9.8298 -8.9548 -8.9548 -8.8675 -8.8675 3.6256 3.6256 3.6728 3.6728 4.6809 4.6809 4.8848 4.8848 5.0585 5.0585 5.1120 5.1120 5.8362 5.8362 5.9151 5.9151 6.6023 6.6023 6.9919 6.9919 7.3960 7.3960 7.8042 7.8042 12.2597 12.2597 12.3854 12.3854 12.9717 12.9717 13.3377 13.3377 k = 0.0000 0.2614 0.3466 ( 2666 PWs) bands (ev): -9.8877 -9.8877 -9.8273 -9.8273 -8.8798 -8.8798 -8.7929 -8.7929 3.5531 3.5531 3.6315 3.6315 4.6467 4.6467 4.8346 4.8346 4.9984 4.9984 5.0499 5.0499 5.7878 5.7878 5.8905 5.8905 6.5305 6.5305 6.8923 6.8923 7.3986 7.3986 7.7965 7.7965 12.2608 12.2608 12.3752 12.3752 13.0122 13.0122 13.3737 13.3737 k = 0.0000 0.2727 0.3466 ( 2662 PWs) bands (ev): -9.8835 -9.8835 -9.8252 -9.8252 -8.8034 -8.8034 -8.7173 -8.7173 3.4795 3.4795 3.5919 3.5919 4.6116 4.6116 4.7858 4.7858 4.9331 4.9331 4.9837 4.9837 5.7396 5.7396 5.8661 5.8661 6.4673 6.4673 6.7930 6.7930 7.4022 7.4022 7.7887 7.7887 12.2627 12.2627 12.3656 12.3656 13.0503 13.0503 13.4042 13.4042 k = 0.0000 0.2841 0.3466 ( 2662 PWs) bands (ev): -9.8795 -9.8795 -9.8234 -9.8234 -8.7261 -8.7261 -8.6410 -8.6410 3.4061 3.4061 3.5537 3.5537 4.5750 4.5750 4.7384 4.7384 4.8571 4.8571 4.9190 4.9190 5.6938 5.6938 5.8416 5.8416 6.4122 6.4122 6.6958 6.6958 7.4068 7.4068 7.7807 7.7807 12.2650 12.2650 12.3563 12.3563 13.0860 13.0860 13.4298 13.4298 k = 0.0000 0.2955 0.3466 ( 2666 PWs) bands (ev): -9.8755 -9.8755 -9.8218 -9.8218 -8.6483 -8.6483 -8.5646 -8.5646 3.3334 3.3334 3.5167 3.5167 4.5360 4.5360 4.6928 4.6928 4.7675 4.7675 4.8597 4.8597 5.6518 5.6518 5.8172 5.8172 6.3644 6.3644 6.6022 6.6022 7.4123 7.4123 7.7724 7.7724 12.2672 12.2672 12.3473 12.3473 13.1196 13.1196 13.4512 13.4512 k = 0.0000 0.3068 0.3466 ( 2666 PWs) bands (ev): -9.8717 -9.8717 -9.8204 -9.8204 -8.5705 -8.5705 -8.4884 -8.4884 3.2621 3.2621 3.4809 3.4809 4.4937 4.4937 4.6489 4.6489 4.6675 4.6675 4.8047 4.8047 5.6147 5.6147 5.7925 5.7925 6.3228 6.3228 6.5137 6.5137 7.4185 7.4185 7.7640 7.7640 12.2690 12.2690 12.3386 12.3386 13.1513 13.1513 13.4691 13.4691 k = 0.0000 0.3182 0.3466 ( 2670 PWs) bands (ev): -9.8679 -9.8679 -9.8192 -9.8192 -8.4931 -8.4931 -8.4129 -8.4129 3.1926 3.1926 3.4461 3.4461 4.4464 4.4464 4.5620 4.5620 4.6072 4.6072 4.7529 4.7529 5.5824 5.5824 5.7677 5.7677 6.2862 6.2862 6.4316 6.4316 7.4255 7.4255 7.7553 7.7553 12.2703 12.2703 12.3302 12.3302 13.1811 13.1811 13.4839 13.4839 k = 0.0000 0.3295 0.3466 ( 2682 PWs) bands (ev): -9.8643 -9.8643 -9.8182 -9.8182 -8.4164 -8.4164 -8.3385 -8.3385 3.1256 3.1256 3.4120 3.4120 4.3881 4.3881 4.4606 4.4606 4.5675 4.5675 4.7038 4.7038 5.5547 5.5547 5.7425 5.7425 6.2539 6.2539 6.3568 6.3568 7.4331 7.4331 7.7464 7.7464 12.2709 12.2709 12.3222 12.3222 13.2093 13.2093 13.4960 13.4960 k = 0.0000 0.3409 0.3466 ( 2682 PWs) bands (ev): -9.8608 -9.8608 -9.8174 -9.8174 -8.3411 -8.3411 -8.2658 -8.2658 3.0613 3.0613 3.3783 3.3783 4.3034 4.3034 4.3817 4.3817 4.5301 4.5301 4.6572 4.6572 5.5311 5.5311 5.7171 5.7171 6.2250 6.2250 6.2900 6.2900 7.4412 7.4412 7.7372 7.7372 12.2708 12.2708 12.3145 12.3145 13.2360 13.2360 13.5058 13.5058 k = 0.0000 0.3523 0.3466 ( 2674 PWs) bands (ev): -9.8574 -9.8574 -9.8168 -9.8168 -8.2676 -8.2676 -8.1953 -8.1953 3.0004 3.0004 3.3443 3.3443 4.1995 4.1995 4.3211 4.3211 4.4952 4.4952 4.6130 4.6130 5.5110 5.5110 5.6915 5.6915 6.1989 6.1989 6.2317 6.2317 7.4500 7.4500 7.7278 7.7278 12.2699 12.2699 12.3072 12.3072 13.2612 13.2612 13.5135 13.5135 k = 0.0000 0.3636 0.3466 ( 2678 PWs) bands (ev): -9.8541 -9.8541 -9.8163 -9.8163 -8.1963 -8.1963 -8.1274 -8.1274 2.9433 2.9433 3.3091 3.3091 4.0945 4.0945 4.2642 4.2642 4.4627 4.4627 4.5714 4.5714 5.4941 5.4941 5.6658 5.6658 6.1739 6.1739 6.1830 6.1830 7.4591 7.4591 7.7182 7.7182 12.2683 12.2683 12.3003 12.3003 13.2851 13.2851 13.5194 13.5194 k = 0.0000 0.3750 0.3466 ( 2678 PWs) bands (ev): -9.8509 -9.8509 -9.8160 -9.8160 -8.1279 -8.1279 -8.0628 -8.0628 2.8905 2.8905 3.2718 3.2718 3.9953 3.9953 4.2075 4.2075 4.4329 4.4329 4.5325 4.5325 5.4799 5.4799 5.6404 5.6404 6.1382 6.1382 6.1552 6.1552 7.4687 7.4687 7.7084 7.7084 12.2662 12.2662 12.2939 12.2939 13.3078 13.3078 13.5236 13.5236 k = 0.0000 0.3864 0.3466 ( 2674 PWs) bands (ev): -9.8478 -9.8478 -9.8159 -9.8159 -8.0628 -8.0628 -8.0019 -8.0019 2.8426 2.8426 3.2310 3.2310 3.9058 3.9058 4.1506 4.1506 4.4058 4.4058 4.4963 4.4963 5.4680 5.4680 5.6156 5.6156 6.1039 6.1039 6.1352 6.1352 7.4787 7.4787 7.6984 7.6984 12.2636 12.2636 12.2880 12.2880 13.3292 13.3292 13.5263 13.5263 k = 0.0000 0.3977 0.3466 ( 2670 PWs) bands (ev): -9.8448 -9.8448 -9.8160 -9.8160 -8.0015 -8.0015 -7.9452 -7.9452 2.8001 2.8001 3.1858 3.1858 3.8287 3.8287 4.0939 4.0939 4.3815 4.3815 4.4629 4.4629 5.4583 5.4583 5.5917 5.5917 6.0761 6.0761 6.1170 6.1170 7.4889 7.4889 7.6881 7.6881 12.2608 12.2608 12.2825 12.2825 13.3495 13.3495 13.5275 13.5275 k = 0.0000 0.4091 0.3466 ( 2672 PWs) bands (ev): -9.8420 -9.8420 -9.8163 -9.8163 -7.9446 -7.9446 -7.8933 -7.8933 2.7634 2.7634 3.1357 3.1357 3.7658 3.7658 4.0380 4.0380 4.3601 4.3601 4.4323 4.4323 5.4506 5.4506 5.5690 5.5690 6.0542 6.0542 6.1004 6.1004 7.4995 7.4995 7.6777 7.6777 12.2580 12.2580 12.2774 12.2774 13.3687 13.3687 13.5274 13.5274 k = 0.0000 0.4205 0.3466 ( 2672 PWs) bands (ev): -9.8393 -9.8393 -9.8167 -9.8167 -7.8926 -7.8926 -7.8466 -7.8466 2.7332 2.7332 3.0813 3.0813 3.7176 3.7176 3.9837 3.9837 4.3415 4.3415 4.4047 4.4047 5.4447 5.4447 5.5479 5.5479 6.0374 6.0374 6.0852 6.0852 7.5103 7.5103 7.6671 7.6671 12.2554 12.2554 12.2726 12.2726 13.3867 13.3867 13.5260 13.5260 k = 0.0000 0.4318 0.3466 ( 2664 PWs) bands (ev): -9.8367 -9.8367 -9.8172 -9.8172 -7.8459 -7.8459 -7.8057 -7.8057 2.7099 2.7099 3.0239 3.0239 3.6837 3.6837 3.9315 3.9315 4.3259 4.3259 4.3801 4.3801 5.4406 5.4406 5.5285 5.5285 6.0250 6.0250 6.0712 6.0712 7.5212 7.5212 7.6563 7.6563 12.2531 12.2531 12.2682 12.2682 13.4037 13.4037 13.5233 13.5233 k = 0.0000 0.4432 0.3466 ( 2674 PWs) bands (ev): -9.8342 -9.8342 -9.8180 -9.8180 -7.8049 -7.8049 -7.7709 -7.7709 2.6940 2.6940 2.9660 2.9660 3.6625 3.6625 3.8822 3.8822 4.3134 4.3134 4.3584 4.3584 5.4383 5.4383 5.5110 5.5110 6.0165 6.0165 6.0586 6.0586 7.5324 7.5324 7.6454 7.6454 12.2512 12.2512 12.2641 12.2641 13.4196 13.4196 13.5194 13.5194 k = 0.0000 0.4545 0.3466 ( 2678 PWs) bands (ev): -9.8319 -9.8319 -9.8189 -9.8189 -7.7702 -7.7702 -7.7425 -7.7425 2.6859 2.6859 2.9097 2.9097 3.6524 3.6524 3.8362 3.8362 4.3038 4.3038 4.3399 4.3399 5.4376 5.4376 5.4954 5.4954 6.0112 6.0112 6.0471 6.0471 7.5436 7.5436 7.6343 7.6343 12.2499 12.2499 12.2605 12.2605 13.4344 13.4344 13.5144 13.5144 k = 0.0000 0.4659 0.3466 ( 2680 PWs) bands (ev): -9.8298 -9.8298 -9.8200 -9.8200 -7.7419 -7.7419 -7.7209 -7.7209 2.6860 2.6860 2.8571 2.8571 3.6519 3.6519 3.7942 3.7942 4.2974 4.2974 4.3244 4.3244 5.4386 5.4386 5.4817 5.4817 6.0088 6.0088 6.0370 6.0370 7.5549 7.5549 7.6232 7.6232 12.2491 12.2491 12.2572 12.2572 13.4482 13.4482 13.5083 13.5083 k = 0.0000 0.4773 0.3466 ( 2668 PWs) bands (ev): -9.8277 -9.8277 -9.8212 -9.8212 -7.7205 -7.7205 -7.7064 -7.7064 2.6944 2.6944 2.8099 2.8099 3.6597 3.6597 3.7566 3.7566 4.2941 4.2941 4.3121 4.3121 5.4413 5.4413 5.4699 5.4699 6.0088 6.0088 6.0282 6.0282 7.5663 7.5663 7.6119 7.6119 12.2489 12.2489 12.2544 12.2544 13.4609 13.4609 13.5010 13.5010 k = 0.0000 0.4886 0.3466 ( 2668 PWs) bands (ev): -9.8259 -9.8259 -9.8226 -9.8226 -7.7061 -7.7061 -7.6990 -7.6990 2.7111 2.7111 2.7693 2.7693 3.6748 3.6748 3.7238 3.7238 4.2939 4.2939 4.3029 4.3029 5.4458 5.4458 5.4600 5.4600 6.0110 6.0110 6.0209 6.0209 7.5777 7.5777 7.6006 7.6006 12.2494 12.2494 12.2522 12.2522 13.4725 13.4725 13.4926 13.4926 k = 0.0000 0.5000 0.3466 ( 2668 PWs) bands (ev): -9.8242 -9.8242 -9.8242 -9.8242 -7.6989 -7.6989 -7.6989 -7.6989 2.7362 2.7362 2.7362 2.7362 3.6964 3.6964 3.6964 3.6964 4.2968 4.2968 4.2968 4.2968 5.4520 5.4520 5.4520 5.4520 6.0151 6.0151 6.0151 6.0151 7.5892 7.5892 7.5892 7.5892 12.2505 12.2505 12.2505 12.2505 13.4831 13.4831 13.4831 13.4831 k = 0.0000 0.5000 0.3466 ( 2668 PWs) bands (ev): -9.8242 -9.8242 -9.8242 -9.8242 -7.6989 -7.6989 -7.6989 -7.6989 2.7362 2.7362 2.7362 2.7362 3.6964 3.6964 3.6964 3.6964 4.2968 4.2968 4.2968 4.2968 5.4520 5.4520 5.4520 5.4520 6.0151 6.0151 6.0151 6.0151 7.5892 7.5892 7.5892 7.5892 12.2505 12.2505 12.2505 12.2505 13.4831 13.4831 13.4831 13.4831 k = 0.0114 0.5000 0.3466 ( 2672 PWs) bands (ev): -9.8225 -9.8225 -9.8214 -9.8214 -7.6989 -7.6989 -7.6988 -7.6988 2.7359 2.7359 2.7363 2.7363 3.6940 3.6940 3.6960 3.6960 4.2897 4.2897 4.2928 4.2928 5.4466 5.4466 5.4505 5.4505 6.0202 6.0202 6.0208 6.0208 7.5862 7.5862 7.5934 7.5934 12.2441 12.2441 12.2514 12.2514 13.4793 13.4793 13.4849 13.4849 k = 0.0227 0.5000 0.3466 ( 2672 PWs) bands (ev): -9.8165 -9.8165 -9.8141 -9.8141 -7.6986 -7.6986 -7.6985 -7.6985 2.7354 2.7354 2.7362 2.7362 3.6887 3.6887 3.6928 3.6928 4.2720 4.2720 4.2782 4.2782 5.4341 5.4341 5.4419 5.4419 6.0360 6.0360 6.0374 6.0374 7.5845 7.5845 7.5987 7.5987 12.2323 12.2323 12.2467 12.2467 13.4737 13.4737 13.4848 13.4848 k = 0.0341 0.5000 0.3466 ( 2676 PWs) bands (ev): -9.8060 -9.8060 -9.8025 -9.8025 -7.6982 -7.6982 -7.6981 -7.6981 2.7347 2.7347 2.7359 2.7359 3.6801 3.6801 3.6863 3.6863 4.2453 4.2453 4.2545 4.2545 5.4141 5.4141 5.4258 5.4258 6.0623 6.0623 6.0646 6.0646 7.5835 7.5835 7.6044 7.6044 12.2152 12.2152 12.2366 12.2366 13.4667 13.4667 13.4831 13.4831 k = 0.0455 0.5000 0.3466 ( 2680 PWs) bands (ev): -9.7912 -9.7912 -9.7865 -9.7865 -7.6977 -7.6977 -7.6975 -7.6975 2.7338 2.7338 2.7354 2.7354 3.6676 3.6676 3.6759 3.6759 4.2117 4.2117 4.2238 4.2238 5.3862 5.3862 5.4016 5.4016 6.0986 6.0986 6.1019 6.1019 7.5824 7.5824 7.6096 7.6096 12.1933 12.1933 12.2213 12.2213 13.4589 13.4589 13.4804 13.4804 k = 0.0568 0.5000 0.3466 ( 2676 PWs) bands (ev): -9.7720 -9.7720 -9.7662 -9.7662 -7.6969 -7.6969 -7.6967 -7.6967 2.7327 2.7327 2.7347 2.7347 3.6501 3.6501 3.6605 3.6605 4.1740 4.1740 4.1888 4.1888 5.3506 5.3506 5.3694 5.3694 6.1437 6.1437 6.1480 6.1480 7.5802 7.5802 7.6130 7.6130 12.1670 12.1670 12.2011 12.2011 13.4513 13.4513 13.4775 13.4775 k = 0.0682 0.5000 0.3466 ( 2676 PWs) bands (ev): -9.7485 -9.7485 -9.7416 -9.7416 -7.6961 -7.6961 -7.6957 -7.6957 2.7313 2.7313 2.7337 2.7337 3.6265 3.6265 3.6390 3.6390 4.1352 4.1352 4.1525 4.1525 5.3078 5.3078 5.3295 5.3295 6.1962 6.1962 6.2016 6.2016 7.5756 7.5756 7.6134 7.6134 12.1369 12.1369 12.1766 12.1766 13.4448 13.4448 13.4752 13.4752 k = 0.0795 0.5000 0.3466 ( 2680 PWs) bands (ev): -9.7208 -9.7208 -9.7127 -9.7127 -7.6950 -7.6950 -7.6946 -7.6946 2.7295 2.7295 2.7324 2.7324 3.5958 3.5958 3.6099 3.6099 4.0981 4.0981 4.1174 4.1174 5.2586 5.2586 5.2828 5.2828 6.2548 6.2548 6.2611 6.2611 7.5673 7.5673 7.6094 7.6094 12.1038 12.1038 12.1484 12.1484 13.4402 13.4402 13.4743 13.4743 k = 0.0909 0.5000 0.3466 ( 2680 PWs) bands (ev): -9.6889 -9.6889 -9.6797 -9.6797 -7.6938 -7.6938 -7.6934 -7.6934 2.7275 2.7275 2.7307 2.7307 3.5571 3.5571 3.5723 3.5723 4.0651 4.0651 4.0858 4.0858 5.2040 5.2040 5.2301 5.2301 6.3177 6.3177 6.3249 6.3249 7.5539 7.5539 7.5997 7.5997 12.0686 12.0686 12.1173 12.1173 13.4384 13.4384 13.4756 13.4756 k = 0.1023 0.5000 0.3466 ( 2676 PWs) bands (ev): -9.6529 -9.6529 -9.6426 -9.6426 -7.6924 -7.6924 -7.6920 -7.6920 2.7250 2.7250 2.7287 2.7287 3.5103 3.5103 3.5259 3.5259 4.0377 4.0377 4.0591 4.0591 5.1450 5.1450 5.1726 5.1726 6.3835 6.3835 6.3916 6.3916 7.5342 7.5342 7.5829 7.5829 12.0322 12.0322 12.0844 12.0844 13.4404 13.4404 13.4800 13.4800 k = 0.1136 0.5000 0.3466 ( 2672 PWs) bands (ev): -9.6130 -9.6130 -9.6016 -9.6016 -7.6910 -7.6910 -7.6904 -7.6904 2.7220 2.7220 2.7262 2.7262 3.4557 3.4557 3.4712 3.4712 4.0163 4.0163 4.0378 4.0378 5.0826 5.0826 5.1111 5.1111 6.4510 6.4510 6.4600 6.4600 7.5070 7.5070 7.5580 7.5580 11.9958 11.9958 12.0505 12.0505 13.4467 13.4467 13.4880 13.4880 k = 0.1250 0.5000 0.3466 ( 2672 PWs) bands (ev): -9.5691 -9.5691 -9.5567 -9.5567 -7.6893 -7.6893 -7.6887 -7.6887 2.7186 2.7186 2.7232 2.7232 3.3946 3.3946 3.4094 3.4094 4.0005 4.0005 4.0215 4.0215 5.0177 5.0177 5.0468 5.0468 6.5188 6.5188 6.5288 6.5288 7.4716 7.4716 7.5241 7.5241 11.9601 11.9601 12.0168 12.0168 13.4579 13.4579 13.5002 13.5002 k = 0.1364 0.5000 0.3466 ( 2664 PWs) bands (ev): -9.5215 -9.5215 -9.5081 -9.5081 -7.6876 -7.6876 -7.6869 -7.6869 2.7145 2.7145 2.7196 2.7196 3.3281 3.3281 3.3420 3.3420 3.9892 3.9892 4.0096 4.0096 4.9512 4.9512 4.9804 4.9804 6.5858 6.5858 6.5969 6.5969 7.4274 7.4274 7.4807 7.4807 11.9262 11.9262 11.9840 11.9840 13.4744 13.4744 13.5172 13.5172 k = 0.1477 0.5000 0.3466 ( 2664 PWs) bands (ev): -9.4703 -9.4703 -9.4559 -9.4559 -7.6857 -7.6857 -7.6849 -7.6849 2.7096 2.7096 2.7152 2.7152 3.2577 3.2577 3.2707 3.2707 3.9816 3.9816 4.0013 4.0013 4.8839 4.8839 4.9130 4.9130 6.6507 6.6507 6.6633 6.6633 7.3745 7.3745 7.4276 7.4276 11.8947 11.8947 11.9530 11.9530 13.4965 13.4965 13.5391 13.5391 k = 0.1591 0.5000 0.3466 ( 2660 PWs) bands (ev): -9.4157 -9.4157 -9.4003 -9.4003 -7.6837 -7.6837 -7.6829 -7.6829 2.7039 2.7039 2.7101 2.7101 3.1847 3.1847 3.1966 3.1966 3.9766 3.9766 3.9955 3.9955 4.8166 4.8166 4.8452 4.8452 6.7116 6.7116 6.7266 6.7266 7.3138 7.3138 7.3655 7.3655 11.8662 11.8662 11.9244 11.9244 13.5245 13.5245 13.5664 13.5664 k = 0.1705 0.5000 0.3466 ( 2652 PWs) bands (ev): -9.3577 -9.3577 -9.3414 -9.3414 -7.6816 -7.6816 -7.6807 -7.6807 2.6972 2.6972 2.7039 2.7039 3.1101 3.1101 3.1210 3.1210 3.9732 3.9732 3.9915 3.9915 4.7501 4.7501 4.7779 4.7779 6.7659 6.7659 6.7845 6.7845 7.2477 7.2477 7.2961 7.2961 11.8411 11.8411 11.8986 11.8986 13.5585 13.5585 13.5991 13.5991 k = 0.1818 0.5000 0.3466 ( 2648 PWs) bands (ev): -9.2966 -9.2966 -9.2794 -9.2794 -7.6794 -7.6794 -7.6784 -7.6784 2.6892 2.6892 2.6966 2.6966 3.0349 3.0349 3.0447 3.0447 3.9708 3.9708 3.9886 3.9886 4.6852 4.6852 4.7118 4.7118 6.8075 6.8075 6.8327 6.8327 7.1820 7.1820 7.2237 7.2237 11.8195 11.8195 11.8759 11.8759 13.5984 13.5984 13.6374 13.6374 k = 0.1932 0.5000 0.3466 ( 2656 PWs) bands (ev): -9.2326 -9.2326 -9.2146 -9.2146 -7.6771 -7.6771 -7.6760 -7.6760 2.6796 2.6796 2.6877 2.6877 2.9599 2.9599 2.9687 2.9687 3.9686 3.9686 3.9861 3.9861 4.6226 4.6226 4.6479 4.6479 6.8231 6.8231 6.8605 6.8605 7.1303 7.1303 7.1594 7.1594 11.8013 11.8013 11.8561 11.8561 13.6442 13.6442 13.6812 13.6812 k = 0.2045 0.5000 0.3466 ( 2652 PWs) bands (ev): -9.1659 -9.1659 -9.1471 -9.1471 -7.6747 -7.6747 -7.6736 -7.6736 2.6679 2.6679 2.6770 2.6770 2.8862 2.8862 2.8939 2.8939 3.9658 3.9658 3.9831 3.9831 4.5633 4.5633 4.5870 4.5870 6.7941 6.7941 6.8460 6.8460 7.1117 7.1117 7.1254 7.1254 11.7863 11.7863 11.8393 11.8393 13.6958 13.6958 13.7305 13.7305 k = 0.2159 0.5000 0.3466 ( 2660 PWs) bands (ev): -9.0967 -9.0967 -9.0772 -9.0772 -7.6723 -7.6723 -7.6710 -7.6710 2.6530 2.6530 2.6633 2.6633 2.8151 2.8151 2.8214 2.8214 3.9617 3.9617 3.9789 3.9789 4.5081 4.5081 4.5300 4.5300 6.7207 6.7207 6.7795 6.7795 7.1266 7.1266 7.1323 7.1323 11.7744 11.7744 11.8252 11.8252 13.7527 13.7527 13.7850 13.7850 k = 0.2273 0.5000 0.3466 ( 2668 PWs) bands (ev): -9.0253 -9.0253 -9.0052 -9.0052 -7.6698 -7.6698 -7.6684 -7.6684 2.6324 2.6324 2.6445 2.6445 2.7494 2.7494 2.7539 2.7539 3.9555 3.9555 3.9728 3.9728 4.4581 4.4581 4.4780 4.4780 6.6204 6.6204 6.6798 6.6798 7.1587 7.1587 7.1622 7.1622 11.7650 11.7650 11.8136 11.8136 13.8148 13.8148 13.8445 13.8445 k = 0.2386 0.5000 0.3466 ( 2668 PWs) bands (ev): -8.9520 -8.9520 -8.9313 -8.9313 -7.6672 -7.6672 -7.6658 -7.6658 2.6005 2.6005 2.6142 2.6142 2.6948 2.6948 2.6976 2.6976 3.9464 3.9464 3.9639 3.9639 4.4141 4.4141 4.4319 4.4319 6.5054 6.5054 6.5634 6.5634 7.1965 7.1965 7.1998 7.1998 11.7579 11.7579 11.8040 11.8040 13.8816 13.8816 13.9086 13.9086 k = 0.2500 0.5000 0.3466 ( 2664 PWs) bands (ev): -8.8771 -8.8771 -8.8559 -8.8559 -7.6645 -7.6645 -7.6630 -7.6630 2.5526 2.5526 2.5658 2.5658 2.6560 2.6560 2.6593 2.6593 3.9339 3.9339 3.9516 3.9516 4.3771 4.3771 4.3927 4.3927 6.3818 6.3818 6.4376 6.4376 7.2354 7.2354 7.2389 7.2389 11.7527 11.7527 11.7962 11.7962 13.9525 13.9525 13.9769 13.9769 k = 0.2614 0.5000 0.3466 ( 2660 PWs) bands (ev): -8.8009 -8.8009 -8.7792 -8.7792 -7.6619 -7.6619 -7.6602 -7.6602 2.4942 2.4942 2.5060 2.5060 2.6277 2.6277 2.6325 2.6325 3.9177 3.9177 3.9356 3.9356 4.3473 4.3473 4.3608 4.3608 6.2528 6.2528 6.3061 6.3061 7.2732 7.2732 7.2769 7.2769 11.7489 11.7489 11.7898 11.7898 14.0271 14.0271 14.0488 14.0488 k = 0.2727 0.5000 0.3466 ( 2660 PWs) bands (ev): -8.7237 -8.7237 -8.7016 -8.7016 -7.6591 -7.6591 -7.6574 -7.6574 2.4325 2.4325 2.4432 2.4432 2.6027 2.6027 2.6088 2.6088 3.8981 3.8981 3.9158 3.9158 4.3248 4.3248 4.3364 4.3364 6.1204 6.1204 6.1712 6.1712 7.3089 7.3089 7.3128 7.3128 11.7463 11.7463 11.7845 11.7845 14.1047 14.1047 14.1239 14.1239 k = 0.2841 0.5000 0.3466 ( 2664 PWs) bands (ev): -8.6459 -8.6459 -8.6236 -8.6236 -7.6564 -7.6564 -7.6545 -7.6545 2.3710 2.3710 2.3808 2.3808 2.5777 2.5777 2.5847 2.5847 3.8758 3.8758 3.8932 3.8932 4.3090 4.3090 4.3190 4.3190 5.9865 5.9865 6.0345 6.0345 7.3421 7.3421 7.3461 7.3461 11.7446 11.7446 11.7802 11.7802 14.1847 14.1847 14.2014 14.2014 k = 0.2955 0.5000 0.3466 ( 2664 PWs) bands (ev): -8.5680 -8.5680 -8.5455 -8.5455 -7.6535 -7.6535 -7.6515 -7.6515 2.3109 2.3109 2.3201 2.3201 2.5515 2.5515 2.5592 2.5592 3.8519 3.8519 3.8686 3.8686 4.2990 4.2990 4.3077 4.3077 5.8524 5.8524 5.8975 5.8975 7.3726 7.3726 7.3767 7.3767 11.7436 11.7436 11.7766 11.7766 14.2665 14.2665 14.2808 14.2808 k = 0.3068 0.5000 0.3466 ( 2660 PWs) bands (ev): -8.4903 -8.4903 -8.4677 -8.4677 -7.6507 -7.6507 -7.6485 -7.6485 2.2528 2.2528 2.2616 2.2616 2.5236 2.5236 2.5318 2.5318 3.8276 3.8276 3.8434 3.8434 4.2936 4.2936 4.3012 4.3012 5.7193 5.7193 5.7615 5.7615 7.4004 7.4004 7.4045 7.4045 11.7430 11.7430 11.7735 11.7735 14.3492 14.3492 14.3615 14.3615 k = 0.3182 0.5000 0.3466 ( 2652 PWs) bands (ev): -8.4133 -8.4133 -8.3907 -8.3907 -7.6477 -7.6477 -7.6454 -7.6454 2.1972 2.1972 2.2056 2.2056 2.4938 2.4938 2.5024 2.5024 3.8040 3.8040 3.8187 3.8187 4.2919 4.2919 4.2986 4.2986 5.5883 5.5883 5.6274 5.6274 7.4254 7.4254 7.4296 7.4296 11.7427 11.7427 11.7708 11.7708 14.4322 14.4322 14.4425 14.4425 k = 0.3295 0.5000 0.3466 ( 2656 PWs) bands (ev): -8.3375 -8.3375 -8.3151 -8.3151 -7.6447 -7.6447 -7.6422 -7.6422 2.1443 2.1443 2.1523 2.1523 2.4621 2.4621 2.4711 2.4711 3.7819 3.7819 3.7955 3.7955 4.2928 4.2928 4.2989 4.2989 5.4604 5.4604 5.4964 5.4964 7.4478 7.4478 7.4519 7.4519 11.7427 11.7427 11.7684 11.7684 14.5148 14.5148 14.5234 14.5234 k = 0.3409 0.5000 0.3466 ( 2660 PWs) bands (ev): -8.2634 -8.2634 -8.2413 -8.2413 -7.6415 -7.6415 -7.6389 -7.6389 2.0941 2.0941 2.1019 2.1019 2.4287 2.4287 2.4379 2.4379 3.7621 3.7621 3.7745 3.7745 4.2957 4.2957 4.3012 4.3012 5.3363 5.3363 5.3694 5.3694 7.4677 7.4677 7.4716 7.4716 11.7427 11.7427 11.7661 11.7661 14.5962 14.5962 14.6033 14.6033 k = 0.3523 0.5000 0.3466 ( 2656 PWs) bands (ev): -8.1916 -8.1916 -8.1698 -8.1698 -7.6382 -7.6382 -7.6354 -7.6354 2.0470 2.0470 2.0544 2.0544 2.3939 2.3939 2.4033 2.4033 3.7450 3.7450 3.7561 3.7561 4.3001 4.3001 4.3050 4.3050 5.2170 5.2170 5.2470 5.2470 7.4852 7.4852 7.4890 7.4890 11.7427 11.7427 11.7641 11.7641 14.6758 14.6758 14.6815 14.6815 k = 0.3636 0.5000 0.3466 ( 2664 PWs) bands (ev): -8.1226 -8.1226 -8.1013 -8.1013 -7.6346 -7.6346 -7.6316 -7.6316 2.0029 2.0029 2.0101 2.0101 2.3582 2.3582 2.3676 2.3676 3.7308 3.7308 3.7408 3.7408 4.3053 4.3053 4.3098 4.3098 5.1031 5.1031 5.1301 5.1301 7.5005 7.5005 7.5041 7.5041 11.7428 11.7428 11.7621 11.7621 14.7529 14.7529 14.7574 14.7574 k = 0.3750 0.5000 0.3466 ( 2664 PWs) bands (ev): -8.0570 -8.0570 -8.0365 -8.0365 -7.6306 -7.6306 -7.6275 -7.6275 1.9620 1.9620 1.9689 1.9689 2.3221 2.3221 2.3314 2.3314 3.7198 3.7198 3.7286 3.7286 4.3112 4.3112 4.3152 4.3152 4.9951 4.9951 5.0193 5.0193 7.5137 7.5137 7.5172 7.5172 11.7429 11.7429 11.7602 11.7602 14.8266 14.8266 14.8302 14.8302 k = 0.3864 0.5000 0.3466 ( 2668 PWs) bands (ev): -7.9956 -7.9956 -7.9759 -7.9759 -7.6261 -7.6261 -7.6229 -7.6229 1.9244 1.9244 1.9309 1.9309 2.2861 2.2861 2.2951 2.2951 3.7119 3.7119 3.7196 3.7196 4.3172 4.3172 4.3209 4.3209 4.8937 4.8937 4.9151 4.9151 7.5251 7.5251 7.5283 7.5283 11.7429 11.7429 11.7583 11.7583 14.8965 14.8965 14.8992 14.8992 k = 0.3977 0.5000 0.3466 ( 2660 PWs) bands (ev): -7.9390 -7.9390 -7.9204 -7.9204 -7.6209 -7.6209 -7.6176 -7.6176 1.8901 1.8901 1.8962 1.8962 2.2508 2.2508 2.2595 2.2595 3.7069 3.7069 3.7137 3.7137 4.3233 4.3233 4.3266 4.3266 4.7994 4.7994 4.8181 4.8181 7.5348 7.5348 7.5378 7.5378 11.7429 11.7429 11.7566 11.7566 14.9617 14.9617 14.9638 14.9638 k = 0.4091 0.5000 0.3466 ( 2664 PWs) bands (ev): -7.8880 -7.8880 -7.8707 -7.8707 -7.6147 -7.6147 -7.6114 -7.6114 1.8591 1.8591 1.8649 1.8649 2.2170 2.2170 2.2252 2.2252 3.7048 3.7048 3.7107 3.7107 4.3293 4.3293 4.3321 4.3321 4.7126 4.7126 4.7288 4.7288 7.5430 7.5430 7.5457 7.5457 11.7429 11.7429 11.7549 11.7549 15.0216 15.0216 15.0233 15.0233 k = 0.4205 0.5000 0.3466 ( 2664 PWs) bands (ev): -7.8433 -7.8433 -7.8277 -7.8277 -7.6072 -7.6072 -7.6042 -7.6042 1.8317 1.8317 1.8370 1.8370 2.1854 2.1854 2.1928 2.1928 3.7051 3.7051 3.7102 3.7102 4.3348 4.3348 4.3373 4.3373 4.6338 4.6338 4.6476 4.6476 7.5499 7.5499 7.5523 7.5523 11.7430 11.7430 11.7533 11.7533 15.0757 15.0757 15.0770 15.0770 k = 0.4318 0.5000 0.3466 ( 2672 PWs) bands (ev): -7.8056 -7.8056 -7.7919 -7.7919 -7.5983 -7.5983 -7.5957 -7.5957 1.8078 1.8078 1.8125 1.8125 2.1564 2.1564 2.1631 2.1631 3.7076 3.7076 3.7119 3.7119 4.3400 4.3400 4.3421 4.3421 4.5635 4.5635 4.5750 4.5750 7.5555 7.5555 7.5576 7.5576 11.7430 11.7430 11.7518 11.7518 15.1232 15.1232 15.1243 15.1243 k = 0.4432 0.5000 0.3466 ( 2676 PWs) bands (ev): -7.7751 -7.7751 -7.7637 -7.7637 -7.5879 -7.5879 -7.5860 -7.5860 1.7875 1.7875 1.7916 1.7916 2.1309 2.1309 2.1366 2.1366 3.7117 3.7117 3.7152 3.7152 4.3445 4.3445 4.3462 4.3462 4.5022 4.5022 4.5116 4.5116 7.5601 7.5601 7.5618 7.5618 11.7432 11.7432 11.7504 11.7504 15.1633 15.1633 15.1645 15.1645 k = 0.4545 0.5000 0.3466 ( 2672 PWs) bands (ev): -7.7518 -7.7518 -7.7429 -7.7429 -7.5769 -7.5769 -7.5757 -7.5757 1.7709 1.7709 1.7743 1.7743 2.1093 2.1093 2.1140 2.1140 3.7167 3.7167 3.7195 3.7195 4.3483 4.3483 4.3497 4.3497 4.4507 4.4507 4.4580 4.4580 7.5637 7.5637 7.5651 7.5651 11.7433 11.7433 11.7491 11.7491 15.1953 15.1953 15.1966 15.1966 k = 0.4659 0.5000 0.3466 ( 2676 PWs) bands (ev): -7.7349 -7.7349 -7.7285 -7.7285 -7.5664 -7.5664 -7.5657 -7.5657 1.7580 1.7580 1.7607 1.7607 2.0922 2.0922 2.0957 2.0957 3.7219 3.7219 3.7240 3.7240 4.3514 4.3514 4.3523 4.3523 4.4096 4.4096 4.4150 4.4150 7.5664 7.5664 7.5675 7.5675 11.7436 11.7436 11.7479 11.7479 15.2184 15.2184 15.2199 15.2199 k = 0.4773 0.5000 0.3466 ( 2676 PWs) bands (ev): -7.7236 -7.7236 -7.7195 -7.7195 -7.5577 -7.5577 -7.5574 -7.5574 1.7489 1.7489 1.7507 1.7507 2.0798 2.0798 2.0822 2.0822 3.7265 3.7265 3.7279 3.7279 4.3536 4.3536 4.3540 4.3540 4.3800 4.3800 4.3833 4.3833 7.5684 7.5684 7.5691 7.5691 11.7440 11.7440 11.7468 11.7468 15.2327 15.2327 15.2341 15.2341 k = 0.4886 0.5000 0.3466 ( 2684 PWs) bands (ev): -7.7169 -7.7169 -7.7148 -7.7148 -7.5520 -7.5520 -7.5519 -7.5519 1.7437 1.7437 1.7446 1.7446 2.0725 2.0725 2.0737 2.0737 3.7298 3.7298 3.7305 3.7305 4.3542 4.3542 4.3545 4.3545 4.3630 4.3630 4.3641 4.3641 7.5696 7.5696 7.5699 7.5699 11.7445 11.7445 11.7459 11.7459 15.2401 15.2401 15.2410 15.2410 k = 0.5000 0.5000 0.3466 ( 2688 PWs) bands (ev): -7.7140 -7.7140 -7.7140 -7.7140 -7.5500 -7.5500 -7.5500 -7.5500 1.7422 1.7422 1.7422 1.7422 2.0705 2.0705 2.0705 2.0705 3.7312 3.7312 3.7312 3.7312 4.3530 4.3530 4.3530 4.3530 4.3590 4.3590 4.3590 4.3590 7.5701 7.5701 7.5701 7.5701 11.7452 11.7452 11.7452 11.7452 15.2426 15.2426 15.2426 15.2426 k = 0.5000 0.5000 0.3466 ( 2688 PWs) bands (ev): -7.7140 -7.7140 -7.7140 -7.7140 -7.5500 -7.5500 -7.5500 -7.5500 1.7422 1.7422 1.7422 1.7422 2.0705 2.0705 2.0705 2.0705 3.7312 3.7312 3.7312 3.7312 4.3530 4.3530 4.3530 4.3530 4.3590 4.3590 4.3590 4.3590 7.5701 7.5701 7.5701 7.5701 11.7452 11.7452 11.7452 11.7452 15.2426 15.2426 15.2426 15.2427 k = 0.4921 0.4921 0.3466 ( 2684 PWs) bands (ev): -7.7168 -7.7168 -7.7148 -7.7148 -7.5520 -7.5520 -7.5519 -7.5519 1.7436 1.7436 1.7445 1.7445 2.0725 2.0725 2.0737 2.0737 3.7299 3.7299 3.7306 3.7306 4.3542 4.3542 4.3561 4.3561 4.3623 4.3623 4.3629 4.3629 7.5696 7.5696 7.5699 7.5699 11.7445 11.7445 11.7459 11.7459 15.2402 15.2402 15.2411 15.2411 k = 0.4841 0.4841 0.3466 ( 2680 PWs) bands (ev): -7.7230 -7.7230 -7.7191 -7.7191 -7.5577 -7.5577 -7.5577 -7.5577 1.7488 1.7488 1.7506 1.7506 2.0796 2.0796 2.0820 2.0820 3.7266 3.7266 3.7280 3.7280 4.3566 4.3566 4.3606 4.3606 4.3756 4.3756 4.3770 4.3770 7.5684 7.5684 7.5691 7.5691 11.7440 11.7440 11.7468 11.7468 15.2338 15.2338 15.2356 15.2356 k = 0.4762 0.4762 0.3466 ( 2672 PWs) bands (ev): -7.7327 -7.7327 -7.7269 -7.7269 -7.5673 -7.5673 -7.5672 -7.5672 1.7576 1.7576 1.7603 1.7603 2.0919 2.0919 2.0955 2.0955 3.7219 3.7219 3.7238 3.7238 4.3600 4.3600 4.3659 4.3659 4.3991 4.3991 4.4010 4.4010 7.5665 7.5665 7.5676 7.5676 11.7437 11.7437 11.7479 11.7479 15.2230 15.2230 15.2257 15.2257 k = 0.4683 0.4683 0.3466 ( 2668 PWs) bands (ev): -7.7459 -7.7459 -7.7381 -7.7381 -7.5806 -7.5806 -7.5805 -7.5805 1.7702 1.7702 1.7737 1.7737 2.1092 2.1092 2.1139 2.1139 3.7163 3.7163 3.7188 3.7188 4.3650 4.3650 4.3728 4.3728 4.4316 4.4316 4.4338 4.4338 7.5640 7.5640 7.5654 7.5654 11.7435 11.7435 11.7491 11.7491 15.2074 15.2074 15.2111 15.2111 k = 0.4603 0.4603 0.3466 ( 2664 PWs) bands (ev): -7.7624 -7.7624 -7.7528 -7.7528 -7.5976 -7.5976 -7.5974 -7.5974 1.7865 1.7865 1.7906 1.7906 2.1315 2.1315 2.1373 2.1373 3.7105 3.7105 3.7134 3.7134 4.3717 4.3717 4.3815 4.3815 4.4719 4.4719 4.4744 4.4744 7.5607 7.5607 7.5625 7.5625 11.7435 11.7435 11.7505 11.7505 15.1868 15.1868 15.1913 15.1913 k = 0.4524 0.4524 0.3466 ( 2672 PWs) bands (ev): -7.7822 -7.7822 -7.7708 -7.7708 -7.6182 -7.6182 -7.6180 -7.6180 1.8064 1.8064 1.8112 1.8112 2.1586 2.1586 2.1654 2.1654 3.7051 3.7051 3.7083 3.7083 4.3802 4.3802 4.3921 4.3921 4.5196 4.5196 4.5222 4.5222 7.5566 7.5566 7.5588 7.5588 11.7436 11.7436 11.7521 11.7521 15.1609 15.1609 15.1660 15.1660 k = 0.4444 0.4444 0.3466 ( 2668 PWs) bands (ev): -7.8052 -7.8052 -7.7920 -7.7920 -7.6422 -7.6422 -7.6419 -7.6419 1.8298 1.8298 1.8352 1.8352 2.1904 2.1904 2.1982 2.1982 3.7006 3.7006 3.7041 3.7041 4.3907 4.3907 4.4047 4.4047 4.5737 4.5737 4.5765 4.5765 7.5518 7.5518 7.5543 7.5543 11.7440 11.7440 11.7540 11.7540 15.1297 15.1297 15.1354 15.1354 k = 0.4365 0.4365 0.3466 ( 2664 PWs) bands (ev): -7.8312 -7.8312 -7.8165 -7.8165 -7.6696 -7.6696 -7.6692 -7.6692 1.8568 1.8568 1.8627 1.8627 2.2266 2.2266 2.2352 2.2352 3.6974 3.6974 3.7011 3.7011 4.4033 4.4033 4.4196 4.4196 4.6338 4.6338 4.6366 4.6366 7.5461 7.5461 7.5490 7.5490 11.7447 11.7447 11.7561 11.7561 15.0935 15.0935 15.0997 15.0997 k = 0.4286 0.4286 0.3466 ( 2658 PWs) bands (ev): -7.8602 -7.8602 -7.8439 -7.8439 -7.7001 -7.7001 -7.6997 -7.6997 1.8873 1.8873 1.8936 1.8936 2.2671 2.2671 2.2764 2.2764 3.6957 3.6957 3.6996 3.6996 4.4182 4.4182 4.4369 4.4369 4.6992 4.6992 4.7020 4.7020 7.5396 7.5396 7.5429 7.5429 11.7456 11.7456 11.7586 11.7586 15.0525 15.0525 15.0592 15.0592 k = 0.4206 0.4206 0.3466 ( 2650 PWs) bands (ev): -7.8920 -7.8920 -7.8743 -7.8743 -7.7337 -7.7337 -7.7331 -7.7331 1.9211 1.9211 1.9278 1.9278 2.3115 2.3115 2.3214 2.3214 3.6958 3.6958 3.6999 3.6999 4.4355 4.4355 4.4567 4.4567 4.7696 4.7696 4.7723 4.7723 7.5322 7.5322 7.5358 7.5358 11.7469 11.7469 11.7615 11.7615 15.0071 15.0071 15.0142 15.0142 k = 0.4127 0.4127 0.3466 ( 2646 PWs) bands (ev): -7.9265 -7.9265 -7.9075 -7.9075 -7.7702 -7.7702 -7.7694 -7.7694 1.9584 1.9584 1.9653 1.9653 2.3597 2.3597 2.3698 2.3698 3.6978 3.6978 3.7021 3.7021 4.4555 4.4555 4.4794 4.4794 4.8445 4.8445 4.8471 4.8471 7.5239 7.5239 7.5279 7.5279 11.7485 11.7485 11.7647 11.7647 14.9576 14.9576 14.9651 14.9651 k = 0.4048 0.4048 0.3466 ( 2648 PWs) bands (ev): -7.9635 -7.9635 -7.9434 -7.9434 -7.8093 -7.8093 -7.8083 -7.8083 1.9989 1.9989 2.0061 2.0061 2.4112 2.4112 2.4214 2.4214 3.7018 3.7018 3.7062 3.7062 4.4784 4.4784 4.5051 4.5051 4.9236 4.9236 4.9260 4.9260 7.5145 7.5145 7.5189 7.5189 11.7504 11.7504 11.7683 11.7683 14.9042 14.9042 14.9123 14.9123 k = 0.3968 0.3968 0.3466 ( 2656 PWs) bands (ev): -8.0029 -8.0029 -7.9819 -7.9819 -7.8509 -7.8509 -7.8496 -7.8496 2.0427 2.0427 2.0501 2.0501 2.4657 2.4657 2.4758 2.4758 3.7078 3.7078 3.7123 3.7123 4.5043 4.5043 4.5340 4.5340 5.0065 5.0065 5.0087 5.0087 7.5042 7.5042 7.5090 7.5090 11.7528 11.7528 11.7724 11.7724 14.8474 14.8474 14.8560 14.8560 k = 0.3889 0.3889 0.3466 ( 2656 PWs) bands (ev): -8.0446 -8.0446 -8.0227 -8.0227 -7.8948 -7.8948 -7.8932 -7.8932 2.0897 2.0897 2.0973 2.0973 2.5230 2.5230 2.5326 2.5326 3.7157 3.7157 3.7204 3.7204 4.5336 4.5336 4.5664 4.5664 5.0929 5.0929 5.0949 5.0949 7.4929 7.4929 7.4980 7.4980 11.7556 11.7556 11.7769 11.7769 14.7874 14.7874 14.7965 14.7965 k = 0.3810 0.3810 0.3466 ( 2664 PWs) bands (ev): -8.0884 -8.0884 -8.0659 -8.0659 -7.9408 -7.9408 -7.9388 -7.9388 2.1398 2.1398 2.1475 2.1475 2.5825 2.5825 2.5914 2.5914 3.7255 3.7255 3.7304 3.7304 4.5665 4.5665 4.6026 4.6026 5.1825 5.1825 5.1842 5.1842 7.4805 7.4805 7.4860 7.4860 11.7588 11.7588 11.7820 11.7820 14.7245 14.7245 14.7342 14.7342 k = 0.3730 0.3730 0.3466 ( 2670 PWs) bands (ev): -8.1341 -8.1341 -8.1111 -8.1111 -7.9886 -7.9886 -7.9861 -7.9861 2.1930 2.1930 2.2008 2.2008 2.6439 2.6439 2.6518 2.6518 3.7371 3.7371 3.7423 3.7423 4.6031 4.6031 4.6427 4.6427 5.2750 5.2750 5.2764 5.2764 7.4670 7.4670 7.4729 7.4729 11.7625 11.7625 11.7875 11.7875 14.6592 14.6592 14.6694 14.6694 k = 0.3651 0.3651 0.3466 ( 2670 PWs) bands (ev): -8.1815 -8.1815 -8.1583 -8.1583 -8.0381 -8.0381 -8.0351 -8.0351 2.2492 2.2492 2.2572 2.2572 2.7069 2.7069 2.7135 2.7135 3.7505 3.7505 3.7560 3.7560 4.6437 4.6437 4.6868 4.6868 5.3701 5.3701 5.3712 5.3712 7.4525 7.4525 7.4588 7.4588 11.7666 11.7666 11.7935 11.7935 14.5916 14.5916 14.6024 14.6024 k = 0.3571 0.3571 0.3466 ( 2670 PWs) bands (ev): -8.2306 -8.2306 -8.2073 -8.2073 -8.0891 -8.0891 -8.0853 -8.0853 2.3084 2.3084 2.3164 2.3164 2.7711 2.7711 2.7761 2.7761 3.7655 3.7655 3.7714 3.7714 4.6885 4.6885 4.7353 4.7353 5.4674 5.4674 5.4683 5.4683 7.4369 7.4369 7.4436 7.4436 11.7712 11.7712 11.8001 11.8001 14.5222 14.5222 14.5335 14.5335 k = 0.3492 0.3492 0.3466 ( 2674 PWs) bands (ev): -8.2812 -8.2812 -8.2580 -8.2580 -8.1413 -8.1413 -8.1368 -8.1368 2.3705 2.3705 2.3786 2.3786 2.8361 2.8361 2.8392 2.8392 3.7821 3.7821 3.7885 3.7885 4.7376 4.7376 4.7881 4.7881 5.5668 5.5668 5.5673 5.5673 7.4203 7.4203 7.4274 7.4274 11.7762 11.7762 11.8071 11.8071 14.4512 14.4512 14.4631 14.4631 k = 0.3413 0.3413 0.3466 ( 2672 PWs) bands (ev): -8.3331 -8.3331 -8.3102 -8.3102 -8.1945 -8.1945 -8.1892 -8.1892 2.4354 2.4354 2.4436 2.4436 2.9015 2.9015 2.9024 2.9024 3.8003 3.8003 3.8072 3.8072 4.7911 4.7911 4.8454 4.8454 5.6679 5.6679 5.6679 5.6679 7.4028 7.4028 7.4102 7.4102 11.7816 11.7816 11.8146 11.8146 14.3790 14.3790 14.3914 14.3914 k = 0.3333 0.3333 0.3466 ( 2670 PWs) bands (ev): -8.3862 -8.3862 -8.3638 -8.3638 -8.2486 -8.2486 -8.2423 -8.2423 2.5030 2.5030 2.5113 2.5113 2.9656 2.9656 2.9671 2.9671 3.8200 3.8200 3.8276 3.8276 4.8490 4.8490 4.9071 4.9071 5.7699 5.7699 5.7703 5.7703 7.3843 7.3843 7.3920 7.3920 11.7874 11.7874 11.8226 11.8226 14.3059 14.3059 14.3188 14.3188 k = 0.3254 0.3254 0.3466 ( 2668 PWs) bands (ev): -8.4403 -8.4403 -8.4185 -8.4185 -8.3033 -8.3033 -8.2959 -8.2959 2.5733 2.5733 2.5817 2.5817 3.0284 3.0284 3.0325 3.0325 3.8411 3.8411 3.8496 3.8496 4.9112 4.9112 4.9731 4.9731 5.8730 5.8730 5.8738 5.8738 7.3650 7.3650 7.3730 7.3730 11.7937 11.7937 11.8310 11.8310 14.2323 14.2323 14.2457 14.2457 k = 0.3175 0.3175 0.3466 ( 2668 PWs) bands (ev): -8.4953 -8.4953 -8.4744 -8.4744 -8.3584 -8.3584 -8.3500 -8.3500 2.6462 2.6462 2.6546 2.6546 3.0905 3.0905 3.0975 3.0975 3.8639 3.8639 3.8732 3.8732 4.9778 4.9778 5.0432 5.0432 5.9767 5.9767 5.9780 5.9780 7.3449 7.3449 7.3532 7.3532 11.8002 11.8002 11.8398 11.8398 14.1585 14.1585 14.1722 14.1722 k = 0.3095 0.3095 0.3466 ( 2668 PWs) bands (ev): -8.5511 -8.5511 -8.5310 -8.5310 -8.4138 -8.4138 -8.4043 -8.4043 2.7215 2.7215 2.7300 2.7300 3.1519 3.1519 3.1618 3.1618 3.8882 3.8882 3.8985 3.8985 5.0483 5.0483 5.1173 5.1173 6.0808 6.0808 6.0826 6.0826 7.3242 7.3242 7.3327 7.3327 11.8072 11.8072 11.8491 11.8491 14.0848 14.0848 14.0989 14.0989 k = 0.3016 0.3016 0.3466 ( 2658 PWs) bands (ev): -8.6075 -8.6075 -8.5884 -8.5884 -8.4693 -8.4693 -8.4586 -8.4586 2.7991 2.7991 2.8076 2.8076 3.2123 3.2123 3.2251 3.2251 3.9142 3.9142 3.9256 3.9256 5.1227 5.1227 5.1950 5.1950 6.1848 6.1848 6.1871 6.1871 7.3030 7.3030 7.3116 7.3116 11.8145 11.8145 11.8588 11.8588 14.0115 14.0115 14.0260 14.0260 k = 0.2937 0.2937 0.3466 ( 2662 PWs) bands (ev): -8.6643 -8.6643 -8.6463 -8.6463 -8.5247 -8.5247 -8.5129 -8.5129 2.8789 2.8789 2.8875 2.8875 3.2716 3.2716 3.2875 3.2875 3.9421 3.9421 3.9547 3.9547 5.2004 5.2004 5.2758 5.2758 6.2884 6.2884 6.2913 6.2913 7.2815 7.2815 7.2902 7.2902 11.8222 11.8222 11.8688 11.8688 13.9391 13.9391 13.9538 13.9538 k = 0.2857 0.2857 0.3466 ( 2666 PWs) bands (ev): -8.7215 -8.7215 -8.7046 -8.7046 -8.5798 -8.5798 -8.5670 -8.5670 2.9606 2.9606 2.9692 2.9692 3.3297 3.3297 3.3486 3.3486 3.9719 3.9719 3.9857 3.9857 5.2811 5.2811 5.3594 5.3594 6.3912 6.3912 6.3947 6.3947 7.2599 7.2599 7.2686 7.2686 11.8302 11.8302 11.8792 11.8792 13.8678 13.8678 13.8827 13.8827 k = 0.2778 0.2778 0.3466 ( 2666 PWs) bands (ev): -8.7789 -8.7789 -8.7631 -8.7631 -8.6346 -8.6346 -8.6208 -8.6208 3.0440 3.0440 3.0526 3.0526 3.3868 3.3868 3.4085 3.4085 4.0040 4.0040 4.0189 4.0189 5.3643 5.3643 5.4450 5.4450 6.4928 6.4928 6.4968 6.4968 7.2385 7.2385 7.2470 7.2470 11.8386 11.8386 11.8900 11.8900 13.7980 13.7980 13.8131 13.8131 k = 0.2698 0.2698 0.3466 ( 2662 PWs) bands (ev): -8.8363 -8.8363 -8.8216 -8.8216 -8.6889 -8.6889 -8.6742 -8.6742 3.1288 3.1288 3.1373 3.1373 3.4429 3.4429 3.4672 3.4672 4.0384 4.0384 4.0545 4.0545 5.4494 5.4494 5.5322 5.5322 6.5926 6.5926 6.5973 6.5973 7.2176 7.2176 7.2259 7.2259 11.8474 11.8474 11.9013 11.9013 13.7300 13.7300 13.7451 13.7451 k = 0.2619 0.2619 0.3466 ( 2662 PWs) bands (ev): -8.8936 -8.8936 -8.8800 -8.8800 -8.7425 -8.7425 -8.7271 -8.7271 3.2145 3.2145 3.2228 3.2228 3.4983 3.4983 3.5249 3.5249 4.0754 4.0754 4.0924 4.0924 5.5357 5.5357 5.6202 5.6202 6.6902 6.6902 6.6956 6.6956 7.1978 7.1978 7.2056 7.2056 11.8567 11.8567 11.9130 11.9130 13.6641 13.6641 13.6793 13.6793 k = 0.2540 0.2540 0.3466 ( 2666 PWs) bands (ev): -8.9507 -8.9507 -8.9380 -8.9380 -8.7955 -8.7955 -8.7793 -8.7793 3.3005 3.3005 3.3082 3.3082 3.5538 3.5538 3.5819 3.5819 4.1151 4.1151 4.1330 4.1330 5.6224 5.6224 5.7081 5.7081 6.7848 6.7848 6.7908 6.7908 7.1797 7.1797 7.1867 7.1867 11.8666 11.8666 11.9253 11.9253 13.6007 13.6007 13.6159 13.6159 k = 0.2460 0.2460 0.3466 ( 2666 PWs) bands (ev): -9.0073 -9.0073 -8.9957 -8.9957 -8.8476 -8.8476 -8.8308 -8.8308 3.3857 3.3857 3.3921 3.3921 3.6105 3.6105 3.6391 3.6391 4.1578 4.1578 4.1761 4.1761 5.7088 5.7088 5.7950 5.7950 6.8752 6.8752 6.8820 6.8820 7.1646 7.1646 7.1706 7.1706 11.8771 11.8771 11.9382 11.9382 13.5402 13.5402 13.5553 13.5553 k = 0.2381 0.2381 0.3466 ( 2664 PWs) bands (ev): -9.0634 -9.0634 -9.0527 -9.0527 -8.8987 -8.8987 -8.8815 -8.8815 3.4685 3.4685 3.4726 3.4726 3.6702 3.6702 3.6979 3.6979 4.2034 4.2034 4.2219 4.2219 5.7939 5.7939 5.8800 5.8800 6.9590 6.9590 6.9666 6.9666 7.1551 7.1551 7.1596 7.1596 11.8884 11.8884 11.9519 11.9519 13.4827 13.4827 13.4977 13.4977 k = 0.2302 0.2302 0.3466 ( 2668 PWs) bands (ev): -9.1189 -9.1189 -9.1090 -9.1090 -8.9489 -8.9489 -8.9313 -8.9313 3.5469 3.5469 3.5470 3.5470 3.7356 3.7356 3.7603 3.7603 4.2519 4.2519 4.2704 4.2704 5.8766 5.8766 5.9617 5.9617 7.0289 7.0289 7.0371 7.0371 7.1592 7.1592 7.1613 7.1613 11.9006 11.9006 11.9664 11.9664 13.4287 13.4287 13.4435 13.4435 k = 0.2222 0.2222 0.3466 ( 2668 PWs) bands (ev): -9.1736 -9.1736 -9.1645 -9.1645 -8.9980 -8.9980 -8.9802 -8.9802 3.6130 3.6130 3.6182 3.6182 3.8088 3.8088 3.8287 3.8287 4.3033 4.3033 4.3214 4.3214 5.9558 5.9558 6.0389 6.0389 7.0684 7.0684 7.0762 7.0762 7.1926 7.1926 7.1944 7.1944 11.9139 11.9139 11.9819 11.9819 13.3783 13.3783 13.3929 13.3929 k = 0.2143 0.2143 0.3466 ( 2672 PWs) bands (ev): -9.2274 -9.2274 -9.2190 -9.2190 -9.0460 -9.0460 -9.0279 -9.0279 3.6701 3.6701 3.6810 3.6810 3.8903 3.8903 3.9048 3.9048 4.3575 4.3575 4.3749 4.3749 6.0302 6.0302 6.1101 6.1101 7.0797 7.0797 7.0891 7.0891 7.2517 7.2517 7.2563 7.2563 11.9284 11.9284 11.9986 11.9986 13.3319 13.3319 13.3462 13.3462 k = 0.2063 0.2063 0.3466 ( 2684 PWs) bands (ev): -9.2801 -9.2801 -9.2724 -9.2724 -9.0927 -9.0927 -9.0746 -9.0746 3.7199 3.7199 3.7353 3.7353 3.9784 3.9784 3.9882 3.9882 4.4142 4.4142 4.4307 4.4307 6.0985 6.0985 6.1739 6.1739 7.0835 7.0835 7.0970 7.0970 7.3183 7.3183 7.3243 7.3243 11.9444 11.9444 12.0166 12.0166 13.2895 13.2895 13.3036 13.3036 k = 0.1984 0.1984 0.3466 ( 2684 PWs) bands (ev): -9.3317 -9.3317 -9.3247 -9.3247 -9.1381 -9.1381 -9.1201 -9.1201 3.7643 3.7643 3.7827 3.7827 4.0712 4.0712 4.0775 4.0775 4.4733 4.4733 4.4887 4.4887 6.1591 6.1591 6.2288 6.2288 7.0892 7.0892 7.1085 7.1085 7.3839 7.3839 7.3907 7.3907 11.9619 11.9619 12.0360 12.0360 13.2514 13.2514 13.2652 13.2652 k = 0.1905 0.1905 0.3466 ( 2668 PWs) bands (ev): -9.3821 -9.3821 -9.3756 -9.3756 -9.1822 -9.1822 -9.1643 -9.1643 3.8047 3.8047 3.8250 3.8250 4.1670 4.1670 4.1709 4.1709 4.5345 4.5345 4.5487 4.5487 6.2110 6.2110 6.2738 6.2738 7.0999 7.0999 7.1261 7.1261 7.4458 7.4458 7.4530 7.4530 11.9812 11.9812 12.0570 12.0570 13.2176 13.2176 13.2310 13.2310 k = 0.1825 0.1825 0.3466 ( 2668 PWs) bands (ev): -9.4310 -9.4310 -9.4251 -9.4251 -9.2248 -9.2248 -9.2072 -9.2072 3.8423 3.8423 3.8635 3.8635 4.2646 4.2646 4.2669 4.2669 4.5977 4.5977 4.6105 4.6105 6.2531 6.2531 6.3083 6.3083 7.1171 7.1171 7.1508 7.1508 7.5030 7.5030 7.5104 7.5104 12.0023 12.0023 12.0797 12.0797 13.1879 13.1879 13.2008 13.2008 k = 0.1746 0.1746 0.3466 ( 2668 PWs) bands (ev): -9.4786 -9.4786 -9.4732 -9.4732 -9.2660 -9.2660 -9.2487 -9.2487 3.8778 3.8778 3.8992 3.8992 4.3632 4.3632 4.3645 4.3645 4.6625 4.6625 4.6739 4.6739 6.2852 6.2852 6.3325 6.3325 7.1410 7.1410 7.1823 7.1823 7.5548 7.5548 7.5622 7.5622 12.0254 12.0254 12.1043 12.1043 13.1619 13.1619 13.1744 13.1744 k = 0.1667 0.1667 0.3466 ( 2672 PWs) bands (ev): -9.5246 -9.5246 -9.5197 -9.5197 -9.3057 -9.3057 -9.2887 -9.2887 3.9115 3.9115 3.9327 3.9327 4.4621 4.4621 4.4627 4.4627 4.7288 4.7288 4.7387 4.7387 6.3075 6.3075 6.3474 6.3474 7.1712 7.1712 7.2194 7.2194 7.6011 7.6011 7.6084 7.6084 12.0505 12.0505 12.1306 12.1306 13.1390 13.1390 13.1508 13.1508 k = 0.1587 0.1587 0.3466 ( 2676 PWs) bands (ev): -9.5690 -9.5690 -9.5645 -9.5645 -9.3439 -9.3439 -9.3273 -9.3273 3.9437 3.9437 3.9645 3.9645 4.5607 4.5607 4.5610 4.5610 4.7963 4.7963 4.8049 4.8049 6.3209 6.3209 6.3542 6.3542 7.2065 7.2065 7.2607 7.2607 7.6417 7.6417 7.6487 7.6487 12.0774 12.0774 12.1587 12.1587 13.1176 13.1176 13.1284 13.1284 k = 0.1508 0.1508 0.3466 ( 2660 PWs) bands (ev): -9.6117 -9.6117 -9.6076 -9.6076 -9.3803 -9.3803 -9.3643 -9.3643 3.9747 3.9747 3.9947 3.9947 4.6585 4.6585 4.6587 4.6587 4.8649 4.8649 4.8722 4.8722 6.3267 6.3267 6.3544 6.3544 7.2456 7.2456 7.3044 7.3044 7.6766 7.6766 7.6833 7.6833 12.1061 12.1061 12.1883 12.1883 13.0952 13.0952 13.1046 13.1046 k = 0.1429 0.1429 0.3466 ( 2664 PWs) bands (ev): -9.6527 -9.6527 -9.6489 -9.6489 -9.4152 -9.4152 -9.3997 -9.3997 4.0046 4.0046 4.0237 4.0237 4.7547 4.7547 4.7553 4.7553 4.9345 4.9345 4.9406 4.9406 6.3262 6.3262 6.3496 6.3496 7.2866 7.2866 7.3487 7.3487 7.7061 7.7061 7.7124 7.7124 12.1362 12.1362 12.2193 12.2193 13.0676 13.0676 13.0749 13.0749 k = 0.1349 0.1349 0.3466 ( 2664 PWs) bands (ev): -9.6917 -9.6917 -9.6883 -9.6883 -9.4484 -9.4484 -9.4334 -9.4334 4.0334 4.0334 4.0515 4.0515 4.8489 4.8489 4.8501 4.8501 5.0048 5.0048 5.0099 5.0099 6.3208 6.3208 6.3409 6.3409 7.3281 7.3281 7.3922 7.3922 7.7305 7.7305 7.7362 7.7362 12.1673 12.1673 12.2511 12.2511 13.0295 13.0295 13.0345 13.0345 k = 0.1270 0.1270 0.3466 ( 2672 PWs) bands (ev): -9.7289 -9.7289 -9.7258 -9.7258 -9.4798 -9.4798 -9.4655 -9.4655 4.0612 4.0612 4.0783 4.0783 4.9404 4.9404 4.9425 4.9425 5.0758 5.0758 5.0802 5.0802 6.3117 6.3117 6.3294 6.3294 7.3686 7.3686 7.4334 7.4334 7.7501 7.7501 7.7554 7.7554 12.1987 12.1987 12.2830 12.2830 12.9782 12.9782 12.9817 12.9817 k = 0.1190 0.1190 0.3466 ( 2676 PWs) bands (ev): -9.7641 -9.7641 -9.7613 -9.7613 -9.5095 -9.5095 -9.4959 -9.4959 4.0880 4.0880 4.1039 4.1039 5.0284 5.0284 5.0318 5.0318 5.1474 5.1474 5.1513 5.1513 6.2999 6.2999 6.3160 6.3160 7.4069 7.4069 7.4712 7.4712 7.7657 7.7657 7.7706 7.7706 12.2292 12.2292 12.3138 12.3138 12.9167 12.9167 12.9201 12.9201 k = 0.1111 0.1111 0.3466 ( 2672 PWs) bands (ev): -9.7973 -9.7973 -9.7947 -9.7947 -9.5373 -9.5373 -9.5245 -9.5245 4.1137 4.1137 4.1285 4.1285 5.1122 5.1122 5.1173 5.1173 5.2195 5.2195 5.2231 5.2231 6.2862 6.2862 6.3014 6.3014 7.4418 7.4418 7.5044 7.5044 7.7779 7.7779 7.7827 7.7827 12.2572 12.2572 12.3417 12.3417 12.8513 12.8513 12.8555 12.8555 k = 0.1032 0.1032 0.3466 ( 2676 PWs) bands (ev): -9.8284 -9.8284 -9.8261 -9.8261 -9.5633 -9.5633 -9.5513 -9.5513 4.1383 4.1383 4.1519 4.1519 5.1915 5.1915 5.1984 5.1984 5.2918 5.2918 5.2953 5.2953 6.2712 6.2712 6.2861 6.2861 7.4725 7.4725 7.5320 7.5320 7.7877 7.7877 7.7929 7.7929 12.2803 12.2803 12.3633 12.3633 12.7891 12.7891 12.7939 12.7939 k = 0.0952 0.0952 0.3466 ( 2674 PWs) bands (ev): -9.8574 -9.8574 -9.8553 -9.8553 -9.5875 -9.5875 -9.5763 -9.5763 4.1617 4.1617 4.1741 4.1741 5.2660 5.2660 5.2746 5.2746 5.3640 5.3640 5.3672 5.3672 6.2554 6.2554 6.2706 6.2706 7.4979 7.4979 7.5533 7.5533 7.7960 7.7960 7.8022 7.8022 12.2945 12.2945 12.3736 12.3736 12.7378 12.7378 12.7412 12.7412 k = 0.0873 0.0873 0.3466 ( 2668 PWs) bands (ev): -9.8842 -9.8842 -9.8823 -9.8823 -9.6098 -9.6098 -9.5994 -9.5994 4.1838 4.1838 4.1951 4.1951 5.3356 5.3356 5.3457 5.3457 5.4354 5.4354 5.4380 5.4380 6.2394 6.2394 6.2552 6.2552 7.5177 7.5177 7.5677 7.5677 7.8039 7.8039 7.8115 7.8115 12.2956 12.2956 12.3663 12.3663 12.7034 12.7034 12.7051 12.7051 k = 0.0794 0.0794 0.3466 ( 2668 PWs) bands (ev): -9.9088 -9.9088 -9.9072 -9.9072 -9.6302 -9.6302 -9.6206 -9.6206 4.2046 4.2046 4.2148 4.2148 5.4004 5.4004 5.4117 5.4117 5.5051 5.5051 5.5067 5.5067 6.2232 6.2232 6.2400 6.2400 7.5314 7.5314 7.5753 7.5753 7.8120 7.8120 7.8214 7.8214 12.2805 12.2805 12.3392 12.3392 12.6842 12.6842 12.6943 12.6943 k = 0.0714 0.0714 0.3466 ( 2668 PWs) bands (ev): -9.9312 -9.9312 -9.9297 -9.9297 -9.6486 -9.6486 -9.6400 -9.6400 4.2239 4.2239 4.2330 4.2330 5.4603 5.4603 5.4723 5.4723 5.5725 5.5725 5.5726 5.5726 6.2072 6.2072 6.2252 6.2252 7.5394 7.5394 7.5769 7.5769 7.8208 7.8208 7.8319 7.8319 12.2507 12.2507 12.2969 12.2969 12.6829 12.6829 12.7013 12.7013 k = 0.0635 0.0635 0.3466 ( 2666 PWs) bands (ev): -9.9513 -9.9513 -9.9500 -9.9500 -9.6651 -9.6651 -9.6574 -9.6574 4.2416 4.2416 4.2496 4.2496 5.5151 5.5151 5.5272 5.5272 5.6350 5.6350 5.6369 5.6369 6.1914 6.1914 6.2107 6.2107 7.5422 7.5422 7.5736 7.5736 7.8303 7.8303 7.8426 7.8426 12.2115 12.2115 12.2473 12.2473 12.6946 12.6946 12.7187 12.7187 k = 0.0556 0.0556 0.3466 ( 2662 PWs) bands (ev): -9.9691 -9.9691 -9.9680 -9.9680 -9.6797 -9.6797 -9.6729 -9.6729 4.2577 4.2577 4.2646 4.2646 5.5642 5.5642 5.5760 5.5760 5.6937 5.6937 5.6979 5.6979 6.1758 6.1758 6.1963 6.1963 7.5411 7.5411 7.5668 7.5668 7.8403 7.8403 7.8530 7.8530 12.1683 12.1683 12.1961 12.1961 12.7139 12.7139 12.7408 12.7408 k = 0.0476 0.0476 0.3466 ( 2658 PWs) bands (ev): -9.9845 -9.9845 -9.9836 -9.9836 -9.6922 -9.6922 -9.6864 -9.6864 4.2719 4.2719 4.2777 4.2777 5.6073 5.6073 5.6183 5.6183 5.7485 5.7485 5.7552 5.7552 6.1602 6.1602 6.1818 6.1818 7.5372 7.5372 7.5578 7.5578 7.8502 7.8502 7.8626 7.8626 12.1257 12.1257 12.1473 12.1473 12.7368 12.7368 12.7640 12.7640 k = 0.0397 0.0397 0.3466 ( 2662 PWs) bands (ev): -9.9977 -9.9977 -9.9969 -9.9969 -9.7028 -9.7028 -9.6979 -9.6979 4.2842 4.2842 4.2890 4.2890 5.6439 5.6439 5.6537 5.6537 5.7993 5.7993 5.8086 5.8086 6.1445 6.1445 6.1668 6.1668 7.5317 7.5317 7.5479 7.5479 7.8595 7.8595 7.8709 7.8709 12.0864 12.0864 12.1031 12.1031 12.7603 12.7603 12.7860 12.7860 k = 0.0317 0.0317 0.3466 ( 2662 PWs) bands (ev): -10.0084 -10.0084 -10.0078 -10.0078 -9.7114 -9.7114 -9.7075 -9.7075 4.2945 4.2945 4.2984 4.2984 5.6738 5.6738 5.6820 5.6820 5.8459 5.8459 5.8574 5.8574 6.1284 6.1284 6.1508 6.1508 7.5259 7.5259 7.5382 7.5382 7.8680 7.8680 7.8778 7.8778 12.0524 12.0524 12.0650 12.0650 12.7827 12.7827 12.8051 12.8051 k = 0.0238 0.0238 0.3466 ( 2654 PWs) bands (ev): -10.0167 -10.0167 -10.0163 -10.0163 -9.7180 -9.7180 -9.7150 -9.7150 4.3028 4.3028 4.3056 4.3056 5.6971 5.6971 5.7035 5.7035 5.8877 5.8877 5.9006 5.9006 6.1121 6.1121 6.1335 6.1335 7.5206 7.5206 7.5294 7.5294 7.8751 7.8751 7.8829 7.8829 12.0251 12.0251 12.0342 12.0342 12.8023 12.8023 12.8203 12.8203 k = 0.0159 0.0159 0.3466 ( 2654 PWs) bands (ev): -10.0227 -10.0227 -10.0224 -10.0224 -9.7225 -9.7225 -9.7205 -9.7205 4.3088 4.3088 4.3107 4.3107 5.7138 5.7138 5.7182 5.7182 5.9237 5.9237 5.9364 5.9364 6.0969 6.0969 6.1154 6.1154 7.5167 7.5167 7.5224 7.5224 7.8808 7.8808 7.8862 7.8862 12.0054 12.0054 12.0113 12.0113 12.8181 12.8181 12.8307 12.8307 k = 0.0079 0.0079 0.3466 ( 2646 PWs) bands (ev): -10.0262 -10.0262 -10.0261 -10.0261 -9.7250 -9.7250 -9.7241 -9.7241 4.3127 4.3127 4.3136 4.3136 5.7241 5.7241 5.7264 5.7264 5.9515 5.9515 5.9604 5.9604 6.0861 6.0861 6.0980 6.0980 7.5146 7.5146 7.5174 7.5174 7.8849 7.8849 7.8876 7.8876 11.9939 11.9939 11.9968 11.9968 12.8293 12.8293 12.8358 12.8358 k = 0.0000 0.0000 0.3466 ( 2654 PWs) bands (ev): -10.0274 -10.0274 -10.0274 -10.0274 -9.7256 -9.7256 -9.7256 -9.7256 4.3143 4.3143 4.3143 4.3143 5.7283 5.7283 5.7283 5.7283 5.9659 5.9659 5.9659 5.9659 6.0861 6.0861 6.0861 6.0861 7.5148 7.5148 7.5148 7.5148 7.8872 7.8872 7.8872 7.8872 11.9910 11.9910 11.9910 11.9910 12.8353 12.8353 12.8353 12.8353 k = 0.0000 0.5000-0.0000 ( 2648 PWs) bands (ev): -9.8574 -9.8574 -9.8574 -9.8574 -7.6236 -7.6236 -7.6236 -7.6236 2.7680 2.7680 2.7680 2.7680 2.8570 2.8570 2.8570 2.8570 4.3953 4.3953 4.3953 4.3953 5.5733 5.5733 5.5733 5.5733 6.9710 6.9710 6.9710 6.9710 7.4710 7.4710 7.4710 7.4710 12.2408 12.2408 12.2408 12.2408 13.2020 13.2020 13.2020 13.2020 k = 0.0000 0.5000 0.0112 ( 2652 PWs) bands (ev): -9.8573 -9.8573 -9.8573 -9.8573 -7.6238 -7.6238 -7.6238 -7.6238 2.7673 2.7673 2.7673 2.7673 2.8593 2.8593 2.8593 2.8593 4.3951 4.3951 4.3951 4.3951 5.5736 5.5736 5.5736 5.5736 6.9684 6.9684 6.9684 6.9684 7.4713 7.4713 7.4713 7.4713 12.2410 12.2410 12.2410 12.2410 13.2027 13.2027 13.2027 13.2027 k = 0.0000 0.5000 0.0224 ( 2648 PWs) bands (ev): -9.8571 -9.8571 -9.8571 -9.8571 -7.6243 -7.6243 -7.6243 -7.6243 2.7652 2.7652 2.7652 2.7652 2.8660 2.8660 2.8660 2.8660 4.3943 4.3943 4.3943 4.3943 5.5744 5.5744 5.5744 5.5744 6.9606 6.9606 6.9606 6.9606 7.4722 7.4722 7.4722 7.4722 12.2418 12.2418 12.2418 12.2418 13.2047 13.2047 13.2047 13.2047 k = 0.0000 0.5000 0.0335 ( 2654 PWs) bands (ev): -9.8566 -9.8566 -9.8566 -9.8566 -7.6253 -7.6253 -7.6253 -7.6253 2.7622 2.7622 2.7622 2.7622 2.8765 2.8765 2.8765 2.8765 4.3930 4.3930 4.3930 4.3930 5.5756 5.5756 5.5756 5.5756 6.9476 6.9476 6.9476 6.9476 7.4738 7.4738 7.4738 7.4738 12.2430 12.2430 12.2430 12.2430 13.2079 13.2079 13.2079 13.2079 k = 0.0000 0.5000 0.0447 ( 2650 PWs) bands (ev): -9.8561 -9.8561 -9.8561 -9.8561 -7.6266 -7.6266 -7.6266 -7.6266 2.7590 2.7590 2.7590 2.7590 2.8903 2.8903 2.8903 2.8903 4.3912 4.3912 4.3912 4.3912 5.5774 5.5774 5.5774 5.5774 6.9295 6.9295 6.9295 6.9295 7.4759 7.4759 7.4759 7.4759 12.2446 12.2446 12.2446 12.2446 13.2125 13.2125 13.2125 13.2125 k = 0.0000 0.5000 0.0559 ( 2658 PWs) bands (ev): -9.8553 -9.8553 -9.8553 -9.8553 -7.6283 -7.6283 -7.6283 -7.6283 2.7557 2.7557 2.7557 2.7557 2.9071 2.9071 2.9071 2.9071 4.3889 4.3889 4.3889 4.3889 5.5795 5.5795 5.5795 5.5795 6.9067 6.9067 6.9067 6.9067 7.4787 7.4787 7.4787 7.4787 12.2466 12.2466 12.2466 12.2466 13.2183 13.2183 13.2183 13.2183 k = 0.0000 0.5000 0.0671 ( 2654 PWs) bands (ev): -9.8545 -9.8545 -9.8545 -9.8545 -7.6303 -7.6303 -7.6303 -7.6303 2.7526 2.7526 2.7526 2.7526 2.9266 2.9266 2.9266 2.9266 4.3861 4.3861 4.3861 4.3861 5.5821 5.5821 5.5821 5.5821 6.8792 6.8792 6.8792 6.8792 7.4819 7.4819 7.4819 7.4819 12.2489 12.2489 12.2489 12.2489 13.2253 13.2253 13.2253 13.2253 k = 0.0000 0.5000 0.0783 ( 2654 PWs) bands (ev): -9.8535 -9.8535 -9.8535 -9.8535 -7.6326 -7.6326 -7.6326 -7.6326 2.7497 2.7497 2.7497 2.7497 2.9487 2.9487 2.9487 2.9487 4.3830 4.3830 4.3830 4.3830 5.5849 5.5849 5.5849 5.5849 6.8474 6.8474 6.8474 6.8474 7.4857 7.4857 7.4857 7.4857 12.2513 12.2513 12.2513 12.2513 13.2334 13.2334 13.2334 13.2334 k = 0.0000 0.5000 0.0894 ( 2654 PWs) bands (ev): -9.8523 -9.8523 -9.8523 -9.8523 -7.6352 -7.6352 -7.6352 -7.6352 2.7473 2.7473 2.7473 2.7473 2.9731 2.9731 2.9731 2.9731 4.3794 4.3794 4.3794 4.3794 5.5880 5.5880 5.5880 5.5880 6.8115 6.8115 6.8115 6.8115 7.4899 7.4899 7.4899 7.4899 12.2538 12.2538 12.2538 12.2538 13.2426 13.2426 13.2426 13.2426 k = 0.0000 0.5000 0.1006 ( 2664 PWs) bands (ev): -9.8511 -9.8511 -9.8511 -9.8511 -7.6381 -7.6381 -7.6381 -7.6381 2.7451 2.7451 2.7451 2.7451 2.9998 2.9998 2.9998 2.9998 4.3755 4.3755 4.3755 4.3755 5.5913 5.5913 5.5913 5.5913 6.7719 6.7719 6.7719 6.7719 7.4946 7.4946 7.4946 7.4946 12.2562 12.2562 12.2562 12.2562 13.2528 13.2528 13.2528 13.2528 k = 0.0000 0.5000 0.1118 ( 2670 PWs) bands (ev): -9.8497 -9.8497 -9.8497 -9.8497 -7.6413 -7.6413 -7.6413 -7.6413 2.7433 2.7433 2.7433 2.7433 3.0287 3.0287 3.0287 3.0287 4.3713 4.3713 4.3713 4.3713 5.5945 5.5945 5.5945 5.5945 6.7291 6.7291 6.7291 6.7291 7.4996 7.4996 7.4996 7.4996 12.2586 12.2586 12.2586 12.2586 13.2639 13.2639 13.2639 13.2639 k = 0.0000 0.5000 0.1230 ( 2666 PWs) bands (ev): -9.8483 -9.8483 -9.8483 -9.8483 -7.6446 -7.6446 -7.6446 -7.6446 2.7417 2.7417 2.7417 2.7417 3.0598 3.0598 3.0598 3.0598 4.3669 4.3669 4.3669 4.3669 5.5977 5.5977 5.5977 5.5977 6.6833 6.6833 6.6833 6.6833 7.5050 7.5050 7.5050 7.5050 12.2607 12.2607 12.2607 12.2607 13.2758 13.2758 13.2758 13.2758 k = 0.0000 0.5000 0.1342 ( 2666 PWs) bands (ev): -9.8467 -9.8467 -9.8467 -9.8467 -7.6481 -7.6481 -7.6481 -7.6481 2.7404 2.7404 2.7404 2.7404 3.0928 3.0928 3.0928 3.0928 4.3622 4.3622 4.3622 4.3622 5.6006 5.6006 5.6006 5.6006 6.6352 6.6352 6.6352 6.6352 7.5106 7.5106 7.5106 7.5106 12.2626 12.2626 12.2626 12.2626 13.2884 13.2884 13.2884 13.2884 k = 0.0000 0.5000 0.1453 ( 2666 PWs) bands (ev): -9.8452 -9.8452 -9.8452 -9.8452 -7.6517 -7.6517 -7.6517 -7.6517 2.7394 2.7394 2.7394 2.7394 3.1276 3.1276 3.1276 3.1276 4.3574 4.3574 4.3574 4.3574 5.6030 5.6030 5.6030 5.6030 6.5852 6.5852 6.5852 6.5852 7.5163 7.5163 7.5163 7.5163 12.2641 12.2641 12.2641 12.2641 13.3016 13.3016 13.3016 13.3016 k = 0.0000 0.5000 0.1565 ( 2666 PWs) bands (ev): -9.8435 -9.8435 -9.8435 -9.8435 -7.6555 -7.6555 -7.6555 -7.6555 2.7385 2.7385 2.7385 2.7385 3.1641 3.1641 3.1641 3.1641 4.3525 4.3525 4.3525 4.3525 5.6049 5.6049 5.6049 5.6049 6.5339 6.5339 6.5339 6.5339 7.5223 7.5223 7.5223 7.5223 12.2652 12.2652 12.2652 12.2652 13.3153 13.3153 13.3153 13.3153 k = 0.0000 0.5000 0.1677 ( 2664 PWs) bands (ev): -9.8418 -9.8418 -9.8418 -9.8418 -7.6592 -7.6592 -7.6592 -7.6592 2.7378 2.7378 2.7378 2.7378 3.2020 3.2020 3.2020 3.2020 4.3475 4.3475 4.3475 4.3475 5.6059 5.6059 5.6059 5.6059 6.4818 6.4818 6.4818 6.4818 7.5282 7.5282 7.5282 7.5282 12.2660 12.2660 12.2660 12.2660 13.3293 13.3293 13.3293 13.3293 k = 0.0000 0.5000 0.1789 ( 2658 PWs) bands (ev): -9.8402 -9.8402 -9.8402 -9.8402 -7.6631 -7.6631 -7.6631 -7.6631 2.7373 2.7373 2.7373 2.7373 3.2412 3.2412 3.2412 3.2412 4.3425 4.3425 4.3425 4.3425 5.6058 5.6058 5.6058 5.6058 6.4297 6.4297 6.4297 6.4297 7.5342 7.5342 7.5342 7.5342 12.2663 12.2663 12.2663 12.2663 13.3435 13.3435 13.3435 13.3435 k = 0.0000 0.5000 0.1900 ( 2662 PWs) bands (ev): -9.8385 -9.8385 -9.8385 -9.8385 -7.6669 -7.6669 -7.6669 -7.6669 2.7369 2.7369 2.7369 2.7369 3.2814 3.2814 3.2814 3.2814 4.3375 4.3375 4.3375 4.3375 5.6044 5.6044 5.6044 5.6044 6.3782 6.3782 6.3782 6.3782 7.5402 7.5402 7.5402 7.5402 12.2662 12.2662 12.2662 12.2662 13.3577 13.3577 13.3577 13.3577 k = 0.0000 0.5000 0.2012 ( 2682 PWs) bands (ev): -9.8368 -9.8368 -9.8368 -9.8368 -7.6706 -7.6706 -7.6706 -7.6706 2.7366 2.7366 2.7366 2.7366 3.3223 3.3223 3.3223 3.3223 4.3327 4.3327 4.3327 4.3327 5.6012 5.6012 5.6012 5.6012 6.3280 6.3280 6.3280 6.3280 7.5460 7.5460 7.5460 7.5460 12.2657 12.2657 12.2657 12.2657 13.3719 13.3719 13.3719 13.3719 k = 0.0000 0.5000 0.2124 ( 2688 PWs) bands (ev): -9.8352 -9.8352 -9.8352 -9.8352 -7.6743 -7.6743 -7.6743 -7.6743 2.7364 2.7364 2.7364 2.7364 3.3635 3.3635 3.3635 3.3635 4.3280 4.3280 4.3280 4.3280 5.5961 5.5961 5.5961 5.5961 6.2799 6.2799 6.2799 6.2799 7.5516 7.5516 7.5516 7.5516 12.2649 12.2649 12.2649 12.2649 13.3858 13.3858 13.3858 13.3858 k = 0.0000 0.5000 0.2236 ( 2680 PWs) bands (ev): -9.8337 -9.8337 -9.8337 -9.8337 -7.6778 -7.6778 -7.6778 -7.6778 2.7362 2.7362 2.7362 2.7362 3.4047 3.4047 3.4047 3.4047 4.3235 4.3235 4.3235 4.3235 5.5888 5.5888 5.5888 5.5888 6.2347 6.2347 6.2347 6.2347 7.5570 7.5570 7.5570 7.5570 12.2637 12.2637 12.2637 12.2637 13.3993 13.3993 13.3993 13.3993 k = 0.0000 0.5000 0.2348 ( 2684 PWs) bands (ev): -9.8322 -9.8322 -9.8322 -9.8322 -7.6811 -7.6811 -7.6811 -7.6811 2.7361 2.7361 2.7361 2.7361 3.4454 3.4454 3.4454 3.4454 4.3192 4.3192 4.3192 4.3192 5.5791 5.5791 5.5791 5.5791 6.1931 6.1931 6.1931 6.1931 7.5622 7.5622 7.5622 7.5622 12.2624 12.2624 12.2624 12.2624 13.4123 13.4123 13.4123 13.4123 k = 0.0000 0.5000 0.2459 ( 2676 PWs) bands (ev): -9.8308 -9.8308 -9.8308 -9.8308 -7.6843 -7.6843 -7.6843 -7.6843 2.7361 2.7361 2.7361 2.7361 3.4851 3.4851 3.4851 3.4851 4.3152 4.3152 4.3152 4.3152 5.5669 5.5669 5.5669 5.5669 6.1557 6.1557 6.1557 6.1557 7.5670 7.5670 7.5670 7.5670 12.2608 12.2608 12.2608 12.2608 13.4245 13.4245 13.4245 13.4245 k = 0.0000 0.5000 0.2571 ( 2670 PWs) bands (ev): -9.8295 -9.8295 -9.8295 -9.8295 -7.6872 -7.6872 -7.6872 -7.6872 2.7361 2.7361 2.7361 2.7361 3.5232 3.5232 3.5232 3.5232 4.3115 4.3115 4.3115 4.3115 5.5525 5.5525 5.5525 5.5525 6.1229 6.1229 6.1229 6.1229 7.5714 7.5714 7.5714 7.5714 12.2592 12.2592 12.2592 12.2592 13.4360 13.4360 13.4360 13.4360 k = 0.0000 0.5000 0.2683 ( 2674 PWs) bands (ev): -9.8283 -9.8283 -9.8283 -9.8283 -7.6898 -7.6898 -7.6898 -7.6898 2.7361 2.7361 2.7361 2.7361 3.5593 3.5593 3.5593 3.5593 4.3082 4.3082 4.3082 4.3082 5.5364 5.5364 5.5364 5.5364 6.0950 6.0950 6.0950 6.0950 7.5754 7.5754 7.5754 7.5754 12.2575 12.2575 12.2575 12.2575 13.4464 13.4464 13.4464 13.4464 k = 0.0000 0.5000 0.2795 ( 2670 PWs) bands (ev): -9.8272 -9.8272 -9.8272 -9.8272 -7.6921 -7.6921 -7.6921 -7.6921 2.7361 2.7361 2.7361 2.7361 3.5925 3.5925 3.5925 3.5925 4.3053 4.3053 4.3053 4.3053 5.5192 5.5192 5.5192 5.5192 6.0718 6.0718 6.0718 6.0718 7.5790 7.5790 7.5790 7.5790 12.2559 12.2559 12.2559 12.2559 13.4558 13.4558 13.4558 13.4558 k = 0.0000 0.5000 0.2907 ( 2672 PWs) bands (ev): -9.8263 -9.8263 -9.8263 -9.8263 -7.6942 -7.6942 -7.6942 -7.6942 2.7361 2.7361 2.7361 2.7361 3.6223 3.6223 3.6223 3.6223 4.3027 4.3027 4.3027 4.3027 5.5020 5.5020 5.5020 5.5020 6.0532 6.0532 6.0532 6.0532 7.5820 7.5820 7.5820 7.5820 12.2544 12.2544 12.2544 12.2544 13.4639 13.4639 13.4639 13.4639 k = 0.0000 0.5000 0.3018 ( 2672 PWs) bands (ev): -9.8255 -9.8255 -9.8255 -9.8255 -7.6959 -7.6959 -7.6959 -7.6959 2.7362 2.7362 2.7362 2.7362 3.6478 3.6478 3.6478 3.6478 4.3006 4.3006 4.3006 4.3006 5.4859 5.4859 5.4859 5.4859 6.0387 6.0387 6.0387 6.0387 7.5846 7.5846 7.5846 7.5846 12.2531 12.2531 12.2531 12.2531 13.4707 13.4707 13.4707 13.4707 k = 0.0000 0.5000 0.3130 ( 2668 PWs) bands (ev): -9.8249 -9.8249 -9.8249 -9.8249 -7.6972 -7.6972 -7.6972 -7.6972 2.7362 2.7362 2.7362 2.7362 3.6685 3.6685 3.6685 3.6685 4.2989 4.2989 4.2989 4.2989 5.4719 5.4719 5.4719 5.4719 6.0281 6.0281 6.0281 6.0281 7.5866 7.5866 7.5866 7.5866 12.2520 12.2520 12.2520 12.2520 13.4761 13.4761 13.4761 13.4761 k = 0.0000 0.5000 0.3242 ( 2668 PWs) bands (ev): -9.8245 -9.8245 -9.8245 -9.8245 -7.6981 -7.6981 -7.6981 -7.6981 2.7362 2.7362 2.7362 2.7362 3.6838 3.6838 3.6838 3.6838 4.2977 4.2977 4.2977 4.2977 5.4611 5.4611 5.4611 5.4611 6.0207 6.0207 6.0207 6.0207 7.5880 7.5880 7.5880 7.5880 12.2512 12.2512 12.2512 12.2512 13.4800 13.4800 13.4800 13.4800 k = 0.0000 0.5000 0.3354 ( 2668 PWs) bands (ev): -9.8242 -9.8242 -9.8242 -9.8242 -7.6987 -7.6987 -7.6987 -7.6987 2.7362 2.7362 2.7362 2.7362 3.6932 3.6932 3.6932 3.6932 4.2970 4.2970 4.2970 4.2970 5.4543 5.4543 5.4543 5.4543 6.0165 6.0165 6.0165 6.0165 7.5889 7.5889 7.5889 7.5889 12.2507 12.2507 12.2507 12.2507 13.4823 13.4823 13.4823 13.4823 k = 0.0000 0.5000 0.3466 ( 2668 PWs) bands (ev): -9.8242 -9.8242 -9.8242 -9.8242 -7.6989 -7.6989 -7.6989 -7.6989 2.7362 2.7362 2.7362 2.7362 3.6964 3.6964 3.6964 3.6964 4.2968 4.2968 4.2968 4.2968 5.4520 5.4520 5.4520 5.4520 6.0151 6.0151 6.0151 6.0151 7.5892 7.5892 7.5892 7.5892 12.2505 12.2505 12.2505 12.2505 13.4831 13.4831 13.4831 13.4831 k = 0.5000 0.5000-0.0000 ( 2652 PWs) bands (ev): -7.9396 -7.9396 -7.9396 -7.9396 -7.2657 -7.2657 -7.2657 -7.2657 1.5929 1.5929 1.5929 1.5929 2.0345 2.0345 2.0345 2.0345 2.5763 2.5763 2.5763 2.5763 3.7710 3.7710 3.7710 3.7710 6.6308 6.6308 6.6308 6.6308 7.7368 7.7368 7.7368 7.7368 12.6496 12.6496 12.6496 12.6496 14.8690 14.8690 14.8690 14.8690 k = 0.5000 0.5000 0.0112 ( 2652 PWs) bands (ev): -7.9393 -7.9393 -7.9393 -7.9393 -7.2662 -7.2662 -7.2662 -7.2662 1.5933 1.5933 1.5933 1.5933 2.0345 2.0345 2.0345 2.0345 2.5784 2.5784 2.5784 2.5784 3.7709 3.7709 3.7709 3.7709 6.6272 6.6272 6.6272 6.6272 7.7364 7.7364 7.7364 7.7364 12.6465 12.6465 12.6465 12.6465 14.8701 14.8701 14.8701 14.8701 k = 0.5000 0.5000 0.0224 ( 2648 PWs) bands (ev): -7.9382 -7.9382 -7.9382 -7.9382 -7.2677 -7.2677 -7.2677 -7.2677 1.5944 1.5944 1.5944 1.5944 2.0347 2.0347 2.0347 2.0347 2.5848 2.5848 2.5848 2.5848 3.7707 3.7707 3.7707 3.7707 6.6166 6.6166 6.6166 6.6166 7.7352 7.7352 7.7352 7.7352 12.6373 12.6373 12.6373 12.6373 14.8733 14.8733 14.8733 14.8733 k = 0.5000 0.5000 0.0335 ( 2648 PWs) bands (ev): -7.9366 -7.9366 -7.9366 -7.9366 -7.2701 -7.2701 -7.2701 -7.2701 1.5963 1.5963 1.5963 1.5963 2.0350 2.0350 2.0350 2.0350 2.5954 2.5954 2.5954 2.5954 3.7702 3.7702 3.7702 3.7702 6.5989 6.5989 6.5989 6.5989 7.7333 7.7333 7.7333 7.7333 12.6223 12.6223 12.6223 12.6223 14.8785 14.8785 14.8785 14.8785 k = 0.5000 0.5000 0.0447 ( 2640 PWs) bands (ev): -7.9342 -7.9342 -7.9342 -7.9342 -7.2735 -7.2735 -7.2735 -7.2735 1.5990 1.5990 1.5990 1.5990 2.0355 2.0355 2.0355 2.0355 2.6103 2.6103 2.6103 2.6103 3.7696 3.7696 3.7696 3.7696 6.5744 6.5744 6.5744 6.5744 7.7306 7.7306 7.7306 7.7306 12.6017 12.6017 12.6017 12.6017 14.8858 14.8858 14.8858 14.8858 k = 0.5000 0.5000 0.0559 ( 2652 PWs) bands (ev): -7.9312 -7.9312 -7.9312 -7.9312 -7.2779 -7.2779 -7.2779 -7.2779 1.6024 1.6024 1.6024 1.6024 2.0360 2.0360 2.0360 2.0360 2.6293 2.6293 2.6293 2.6293 3.7689 3.7689 3.7689 3.7689 6.5431 6.5431 6.5431 6.5431 7.7272 7.7272 7.7272 7.7272 12.5759 12.5759 12.5759 12.5759 14.8948 14.8949 14.8949 14.8949 k = 0.5000 0.5000 0.0671 ( 2644 PWs) bands (ev): -7.9275 -7.9275 -7.9275 -7.9275 -7.2832 -7.2832 -7.2832 -7.2832 1.6064 1.6064 1.6064 1.6064 2.0367 2.0367 2.0367 2.0367 2.6525 2.6525 2.6525 2.6525 3.7680 3.7680 3.7680 3.7680 6.5053 6.5053 6.5053 6.5053 7.7230 7.7230 7.7230 7.7230 12.5455 12.5455 12.5455 12.5455 14.9056 14.9056 14.9056 14.9056 k = 0.5000 0.5000 0.0783 ( 2644 PWs) bands (ev): -7.9231 -7.9231 -7.9231 -7.9231 -7.2894 -7.2894 -7.2894 -7.2894 1.6111 1.6111 1.6111 1.6111 2.0375 2.0375 2.0375 2.0375 2.6798 2.6798 2.6798 2.6798 3.7669 3.7669 3.7669 3.7669 6.4612 6.4612 6.4612 6.4612 7.7182 7.7182 7.7182 7.7182 12.5111 12.5111 12.5111 12.5111 14.9180 14.9180 14.9180 14.9180 k = 0.5000 0.5000 0.0894 ( 2644 PWs) bands (ev): -7.9181 -7.9181 -7.9181 -7.9181 -7.2965 -7.2965 -7.2965 -7.2965 1.6164 1.6164 1.6164 1.6164 2.0384 2.0384 2.0384 2.0384 2.7112 2.7112 2.7112 2.7112 3.7656 3.7656 3.7656 3.7656 6.4111 6.4111 6.4111 6.4111 7.7128 7.7128 7.7128 7.7128 12.4732 12.4732 12.4732 12.4732 14.9316 14.9316 14.9316 14.9316 k = 0.5000 0.5000 0.1006 ( 2636 PWs) bands (ev): -7.9125 -7.9125 -7.9125 -7.9125 -7.3044 -7.3044 -7.3044 -7.3044 1.6222 1.6222 1.6222 1.6222 2.0394 2.0394 2.0394 2.0394 2.7466 2.7466 2.7466 2.7466 3.7643 3.7643 3.7643 3.7643 6.3552 6.3552 6.3552 6.3552 7.7067 7.7067 7.7067 7.7067 12.4325 12.4325 12.4325 12.4325 14.9464 14.9464 14.9464 14.9464 k = 0.5000 0.5000 0.1118 ( 2636 PWs) bands (ev): -7.9062 -7.9062 -7.9062 -7.9062 -7.3131 -7.3131 -7.3131 -7.3131 1.6285 1.6285 1.6285 1.6285 2.0406 2.0406 2.0406 2.0406 2.7860 2.7860 2.7860 2.7860 3.7628 3.7628 3.7628 3.7628 6.2939 6.2939 6.2939 6.2939 7.7001 7.7001 7.7001 7.7001 12.3895 12.3895 12.3895 12.3895 14.9622 14.9622 14.9622 14.9622 k = 0.5000 0.5000 0.1230 ( 2644 PWs) bands (ev): -7.8993 -7.8993 -7.8993 -7.8993 -7.3226 -7.3226 -7.3226 -7.3226 1.6352 1.6352 1.6352 1.6352 2.0418 2.0418 2.0418 2.0418 2.8292 2.8292 2.8292 2.8292 3.7612 3.7612 3.7612 3.7612 6.2276 6.2276 6.2276 6.2276 7.6931 7.6931 7.6931 7.6931 12.3449 12.3449 12.3449 12.3449 14.9787 14.9787 14.9787 14.9787 k = 0.5000 0.5000 0.1342 ( 2644 PWs) bands (ev): -7.8919 -7.8919 -7.8919 -7.8919 -7.3328 -7.3328 -7.3328 -7.3328 1.6422 1.6422 1.6422 1.6422 2.0432 2.0432 2.0432 2.0432 2.8763 2.8763 2.8763 2.8763 3.7594 3.7594 3.7594 3.7594 6.1565 6.1565 6.1565 6.1565 7.6856 7.6856 7.6856 7.6856 12.2993 12.2993 12.2993 12.2993 14.9957 14.9957 14.9957 14.9957 k = 0.5000 0.5000 0.1453 ( 2644 PWs) bands (ev): -7.8838 -7.8838 -7.8838 -7.8838 -7.3437 -7.3437 -7.3437 -7.3437 1.6495 1.6495 1.6495 1.6495 2.0447 2.0447 2.0447 2.0447 2.9271 2.9271 2.9271 2.9271 3.7576 3.7576 3.7576 3.7576 6.0811 6.0811 6.0811 6.0811 7.6777 7.6777 7.6777 7.6777 12.2532 12.2532 12.2532 12.2532 15.0131 15.0131 15.0131 15.0131 k = 0.5000 0.5000 0.1565 ( 2644 PWs) bands (ev): -7.8753 -7.8753 -7.8753 -7.8753 -7.3552 -7.3552 -7.3552 -7.3552 1.6570 1.6570 1.6570 1.6570 2.0463 2.0463 2.0463 2.0463 2.9816 2.9816 2.9816 2.9816 3.7557 3.7557 3.7557 3.7557 6.0016 6.0016 6.0016 6.0016 7.6696 7.6696 7.6696 7.6696 12.2071 12.2071 12.2071 12.2071 15.0307 15.0307 15.0307 15.0307 k = 0.5000 0.5000 0.1677 ( 2644 PWs) bands (ev): -7.8662 -7.8662 -7.8662 -7.8662 -7.3673 -7.3673 -7.3673 -7.3673 1.6646 1.6646 1.6646 1.6646 2.0479 2.0479 2.0479 2.0479 3.0396 3.0396 3.0396 3.0396 3.7538 3.7538 3.7538 3.7538 5.9185 5.9185 5.9185 5.9185 7.6613 7.6613 7.6613 7.6613 12.1616 12.1616 12.1616 12.1616 15.0483 15.0483 15.0483 15.0483 k = 0.5000 0.5000 0.1789 ( 2644 PWs) bands (ev): -7.8566 -7.8566 -7.8566 -7.8566 -7.3799 -7.3799 -7.3799 -7.3799 1.6722 1.6722 1.6722 1.6722 2.0497 2.0497 2.0497 2.0497 3.1011 3.1011 3.1011 3.1011 3.7518 3.7518 3.7518 3.7518 5.8320 5.8320 5.8320 5.8320 7.6529 7.6529 7.6529 7.6529 12.1169 12.1169 12.1169 12.1169 15.0657 15.0657 15.0657 15.0657 k = 0.5000 0.5000 0.1900 ( 2636 PWs) bands (ev): -7.8465 -7.8465 -7.8465 -7.8465 -7.3929 -7.3929 -7.3929 -7.3929 1.6798 1.6798 1.6798 1.6798 2.0515 2.0515 2.0515 2.0515 3.1659 3.1659 3.1659 3.1659 3.7497 3.7497 3.7497 3.7497 5.7426 5.7426 5.7426 5.7426 7.6444 7.6444 7.6444 7.6444 12.0736 12.0736 12.0736 12.0736 15.0829 15.0829 15.0829 15.0829 k = 0.5000 0.5000 0.2012 ( 2648 PWs) bands (ev): -7.8360 -7.8360 -7.8360 -7.8360 -7.4063 -7.4063 -7.4063 -7.4063 1.6872 1.6872 1.6872 1.6872 2.0534 2.0534 2.0534 2.0534 3.2340 3.2340 3.2340 3.2340 3.7477 3.7477 3.7477 3.7477 5.6506 5.6506 5.6506 5.6506 7.6360 7.6360 7.6360 7.6360 12.0320 12.0320 12.0320 12.0320 15.0997 15.0997 15.0997 15.0997 k = 0.5000 0.5000 0.2124 ( 2648 PWs) bands (ev): -7.8252 -7.8252 -7.8252 -7.8252 -7.4199 -7.4199 -7.4199 -7.4199 1.6944 1.6944 1.6944 1.6944 2.0553 2.0553 2.0553 2.0553 3.3052 3.3052 3.3052 3.3052 3.7457 3.7457 3.7457 3.7457 5.5564 5.5564 5.5564 5.5564 7.6277 7.6277 7.6277 7.6277 11.9923 11.9923 11.9923 11.9923 15.1160 15.1160 15.1160 15.1160 k = 0.5000 0.5000 0.2236 ( 2648 PWs) bands (ev): -7.8140 -7.8140 -7.8140 -7.8140 -7.4338 -7.4338 -7.4338 -7.4338 1.7013 1.7013 1.7013 1.7013 2.0572 2.0572 2.0572 2.0572 3.3795 3.3795 3.3795 3.3795 3.7437 3.7437 3.7437 3.7437 5.4602 5.4602 5.4602 5.4602 7.6197 7.6197 7.6197 7.6197 11.9550 11.9550 11.9550 11.9550 15.1317 15.1317 15.1317 15.1317 k = 0.5000 0.5000 0.2348 ( 2676 PWs) bands (ev): -7.8025 -7.8025 -7.8025 -7.8025 -7.4479 -7.4479 -7.4479 -7.4479 1.7079 1.7079 1.7079 1.7079 2.0591 2.0591 2.0591 2.0591 3.4566 3.4566 3.4566 3.4566 3.7418 3.7418 3.7418 3.7418 5.3623 5.3623 5.3623 5.3623 7.6120 7.6120 7.6120 7.6120 11.9201 11.9201 11.9201 11.9201 15.1468 15.1468 15.1468 15.1468 k = 0.5000 0.5000 0.2459 ( 2668 PWs) bands (ev): -7.7909 -7.7909 -7.7909 -7.7909 -7.4619 -7.4619 -7.4619 -7.4619 1.7140 1.7140 1.7140 1.7140 2.0609 2.0609 2.0609 2.0609 3.5365 3.5365 3.5365 3.5365 3.7400 3.7400 3.7400 3.7400 5.2631 5.2631 5.2631 5.2631 7.6047 7.6047 7.6047 7.6047 11.8880 11.8880 11.8880 11.8880 15.1612 15.1612 15.1612 15.1612 k = 0.5000 0.5000 0.2571 ( 2668 PWs) bands (ev): -7.7792 -7.7792 -7.7792 -7.7792 -7.4758 -7.4758 -7.4758 -7.4758 1.7196 1.7196 1.7196 1.7196 2.0627 2.0627 2.0627 2.0627 3.6191 3.6191 3.6191 3.6191 3.7384 3.7384 3.7384 3.7384 5.1629 5.1629 5.1629 5.1629 7.5980 7.5980 7.5980 7.5980 11.8588 11.8588 11.8588 11.8588 15.1748 15.1748 15.1748 15.1748 k = 0.5000 0.5000 0.2683 ( 2668 PWs) bands (ev): -7.7676 -7.7676 -7.7676 -7.7676 -7.4894 -7.4894 -7.4894 -7.4894 1.7247 1.7247 1.7247 1.7247 2.0643 2.0643 2.0643 2.0643 3.7041 3.7041 3.7041 3.7041 3.7368 3.7368 3.7368 3.7368 5.0620 5.0620 5.0620 5.0620 7.5918 7.5918 7.5918 7.5918 11.8327 11.8327 11.8327 11.8327 15.1877 15.1877 15.1877 15.1877 k = 0.5000 0.5000 0.2795 ( 2668 PWs) bands (ev): -7.7563 -7.7563 -7.7563 -7.7563 -7.5025 -7.5025 -7.5025 -7.5025 1.7293 1.7293 1.7293 1.7293 2.0658 2.0658 2.0658 2.0658 3.7353 3.7353 3.7353 3.7353 3.7915 3.7915 3.7915 3.7915 4.9606 4.9606 4.9606 4.9606 7.5863 7.5863 7.5863 7.5863 11.8098 11.8098 11.8098 11.8098 15.1997 15.1997 15.1997 15.1997 k = 0.5000 0.5000 0.2907 ( 2676 PWs) bands (ev): -7.7455 -7.7455 -7.7455 -7.7455 -7.5149 -7.5149 -7.5149 -7.5149 1.7331 1.7331 1.7331 1.7331 2.0672 2.0672 2.0672 2.0672 3.7341 3.7341 3.7341 3.7341 3.8811 3.8811 3.8811 3.8811 4.8590 4.8590 4.8590 4.8590 7.5814 7.5814 7.5814 7.5814 11.7902 11.7902 11.7902 11.7902 15.2107 15.2107 15.2107 15.2107 k = 0.5000 0.5000 0.3018 ( 2668 PWs) bands (ev): -7.7355 -7.7355 -7.7355 -7.7355 -7.5262 -7.5262 -7.5262 -7.5262 1.7364 1.7364 1.7364 1.7364 2.0683 2.0683 2.0683 2.0683 3.7331 3.7331 3.7331 3.7331 3.9727 3.9727 3.9727 3.9727 4.7574 4.7574 4.7574 4.7574 7.5774 7.5774 7.5774 7.5774 11.7741 11.7741 11.7741 11.7741 15.2206 15.2206 15.2206 15.2207 k = 0.5000 0.5000 0.3130 ( 2676 PWs) bands (ev): -7.7268 -7.7268 -7.7268 -7.7268 -7.5359 -7.5359 -7.5359 -7.5359 1.7389 1.7389 1.7389 1.7389 2.0692 2.0692 2.0692 2.0692 3.7323 3.7323 3.7323 3.7323 4.0661 4.0661 4.0661 4.0661 4.6560 4.6560 4.6560 4.6560 7.5743 7.5743 7.5743 7.5743 11.7615 11.7615 11.7615 11.7615 15.2293 15.2293 15.2293 15.2293 k = 0.5000 0.5000 0.3242 ( 2680 PWs) bands (ev): -7.7200 -7.7200 -7.7200 -7.7200 -7.5434 -7.5434 -7.5434 -7.5434 1.7407 1.7407 1.7407 1.7407 2.0699 2.0699 2.0699 2.0699 3.7317 3.7317 3.7317 3.7317 4.1613 4.1613 4.1613 4.1613 4.5552 4.5552 4.5552 4.5552 7.5720 7.5720 7.5720 7.5720 11.7524 11.7524 11.7524 11.7524 15.2363 15.2363 15.2363 15.2363 k = 0.5000 0.5000 0.3354 ( 2680 PWs) bands (ev): -7.7156 -7.7156 -7.7156 -7.7156 -7.5483 -7.5483 -7.5483 -7.5483 1.7418 1.7418 1.7418 1.7418 2.0703 2.0703 2.0703 2.0703 3.7314 3.7314 3.7314 3.7314 4.2579 4.2579 4.2579 4.2579 4.4552 4.4552 4.4552 4.4552 7.5706 7.5706 7.5706 7.5706 11.7470 11.7470 11.7470 11.7470 15.2409 15.2410 15.2410 15.2410 k = 0.5000 0.5000 0.3466 ( 2688 PWs) bands (ev): -7.7140 -7.7140 -7.7140 -7.7140 -7.5500 -7.5500 -7.5500 -7.5500 1.7422 1.7422 1.7422 1.7422 2.0705 2.0705 2.0705 2.0705 3.7312 3.7312 3.7312 3.7312 4.3530 4.3530 4.3530 4.3530 4.3590 4.3590 4.3590 4.3590 7.5701 7.5701 7.5701 7.5701 11.7452 11.7452 11.7452 11.7452 15.2426 15.2426 15.2426 15.2426 Writing output data file ZrO2.save init_run : 0.15s CPU 0.27s WALL ( 1 calls) electrons : 134.56s CPU 137.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 134.56s CPU 137.48s 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 : 0.00s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 404 calls) cegterg : 125.88s CPU 128.25s WALL ( 810 calls) Called by sum_band: Called by *egterg: h_psi : 57.98s CPU 59.45s WALL ( 13567 calls) s_psi : 1.66s CPU 1.64s WALL ( 13567 calls) g_psi : 0.23s CPU 0.20s WALL ( 12353 calls) cdiaghg : 60.92s CPU 62.08s WALL ( 12757 calls) cegterg:over : 4.57s CPU 4.65s WALL ( 12353 calls) cegterg:upda : 3.30s CPU 3.30s WALL ( 12353 calls) cegterg:last : 2.06s CPU 2.07s WALL ( 2069 calls) cdiaghg:chol : 2.91s CPU 3.12s WALL ( 12757 calls) cdiaghg:inve : 1.73s CPU 1.77s WALL ( 12757 calls) cdiaghg:para : 3.40s CPU 3.53s WALL ( 25514 calls) Called by h_psi: h_psi:vloc : 51.90s CPU 53.18s WALL ( 13567 calls) h_psi:vnl : 5.94s CPU 6.14s WALL ( 13567 calls) add_vuspsi : 2.50s CPU 2.49s WALL ( 13567 calls) General routines calbec : 3.39s CPU 3.62s WALL ( 13567 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 48.42s CPU 49.55s WALL ( 1040084 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.15s CPU 0.22s WALL ( 808 calls) Parallel routines fft_scatter : 24.10s CPU 24.68s WALL ( 1040107 calls) PWSCF : 2m26.19s CPU 2m43.47s WALL This run was terminated on: 21: 1: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=