Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:58:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./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 33 20 6 1255 598 100 Max 34 21 7 1262 615 105 Sum 1201 749 221 45265 21897 3645 bravais-lattice index = 14 lattice parameter (alat) = 6.8257 a.u. unit-cell volume = 458.8771 (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)= 6.825690 celldm(2)= 1.000000 celldm(3)= 1.442968 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 1.442968 ) 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 0.693016 ) 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 ) ( 0.7214839 ) 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 ) ( 0.7214839 ) 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 ) ( -0.7214839 ) 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 ) ( -0.7214839 ) 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 ) ( -0.7214839 ) 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 ) ( -0.7214839 ) 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 ) ( 0.7214839 ) 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 ) ( 0.7214839 ) 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= 402 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024876 k( 2) = ( 0.0000000 0.0113636 -0.0000000), wk = 0.0024876 k( 3) = ( 0.0000000 0.0227273 -0.0000000), wk = 0.0024876 k( 4) = ( 0.0000000 0.0340909 -0.0000000), wk = 0.0024876 k( 5) = ( 0.0000000 0.0454546 -0.0000000), wk = 0.0024876 k( 6) = ( 0.0000000 0.0568182 -0.0000000), wk = 0.0024876 k( 7) = ( 0.0000000 0.0681818 -0.0000000), wk = 0.0024876 k( 8) = ( 0.0000000 0.0795455 -0.0000000), wk = 0.0024876 k( 9) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0024876 k( 10) = ( 0.0000000 0.1022727 -0.0000000), wk = 0.0024876 k( 11) = ( 0.0000000 0.1136364 -0.0000000), wk = 0.0024876 k( 12) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0024876 k( 13) = ( 0.0000000 0.1363636 -0.0000000), wk = 0.0024876 k( 14) = ( 0.0000000 0.1477273 -0.0000000), wk = 0.0024876 k( 15) = ( 0.0000000 0.1590909 -0.0000000), wk = 0.0024876 k( 16) = ( 0.0000000 0.1704546 -0.0000000), wk = 0.0024876 k( 17) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0024876 k( 18) = ( 0.0000000 0.1931818 -0.0000000), wk = 0.0024876 k( 19) = ( 0.0000000 0.2045454 -0.0000000), wk = 0.0024876 k( 20) = ( 0.0000000 0.2159091 -0.0000000), wk = 0.0024876 k( 21) = ( 0.0000000 0.2272727 -0.0000000), wk = 0.0024876 k( 22) = ( 0.0000000 0.2386364 -0.0000000), wk = 0.0024876 k( 23) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0024876 k( 24) = ( 0.0000000 0.2613636 -0.0000000), wk = 0.0024876 k( 25) = ( 0.0000000 0.2727273 -0.0000000), wk = 0.0024876 k( 26) = ( 0.0000000 0.2840909 -0.0000000), wk = 0.0024876 k( 27) = ( 0.0000000 0.2954545 -0.0000000), wk = 0.0024876 k( 28) = ( 0.0000000 0.3068182 -0.0000000), wk = 0.0024876 k( 29) = ( 0.0000000 0.3181818 -0.0000000), wk = 0.0024876 k( 30) = ( 0.0000000 0.3295455 -0.0000000), wk = 0.0024876 k( 31) = ( 0.0000000 0.3409091 -0.0000000), wk = 0.0024876 k( 32) = ( 0.0000000 0.3522727 -0.0000000), wk = 0.0024876 k( 33) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0024876 k( 34) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0024876 k( 35) = ( 0.0000000 0.3863636 -0.0000000), wk = 0.0024876 k( 36) = ( 0.0000000 0.3977273 -0.0000000), wk = 0.0024876 k( 37) = ( 0.0000000 0.4090909 -0.0000000), wk = 0.0024876 k( 38) = ( 0.0000000 0.4204545 -0.0000000), wk = 0.0024876 k( 39) = ( 0.0000000 0.4318182 -0.0000000), wk = 0.0024876 k( 40) = ( 0.0000000 0.4431818 -0.0000000), wk = 0.0024876 k( 41) = ( 0.0000000 0.4545455 -0.0000000), wk = 0.0024876 k( 42) = ( 0.0000000 0.4659091 -0.0000000), wk = 0.0024876 k( 43) = ( 0.0000000 0.4772727 -0.0000000), wk = 0.0024876 k( 44) = ( 0.0000000 0.4886364 -0.0000000), wk = 0.0024876 k( 45) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024876 k( 46) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024876 k( 47) = ( 0.0113636 0.5000000 -0.0000000), wk = 0.0024876 k( 48) = ( 0.0227273 0.5000000 -0.0000000), wk = 0.0024876 k( 49) = ( 0.0340909 0.5000000 -0.0000000), wk = 0.0024876 k( 50) = ( 0.0454546 0.5000000 -0.0000000), wk = 0.0024876 k( 51) = ( 0.0568182 0.5000000 -0.0000000), wk = 0.0024876 k( 52) = ( 0.0681818 0.5000000 -0.0000000), wk = 0.0024876 k( 53) = ( 0.0795455 0.5000000 -0.0000000), wk = 0.0024876 k( 54) = ( 0.0909091 0.5000000 -0.0000000), wk = 0.0024876 k( 55) = ( 0.1022727 0.5000000 -0.0000000), wk = 0.0024876 k( 56) = ( 0.1136364 0.5000000 -0.0000000), wk = 0.0024876 k( 57) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0024876 k( 58) = ( 0.1363636 0.5000000 -0.0000000), wk = 0.0024876 k( 59) = ( 0.1477273 0.5000000 -0.0000000), wk = 0.0024876 k( 60) = ( 0.1590909 0.5000000 -0.0000000), wk = 0.0024876 k( 61) = ( 0.1704546 0.5000000 -0.0000000), wk = 0.0024876 k( 62) = ( 0.1818182 0.5000000 -0.0000000), wk = 0.0024876 k( 63) = ( 0.1931818 0.5000000 -0.0000000), wk = 0.0024876 k( 64) = ( 0.2045454 0.5000000 -0.0000000), wk = 0.0024876 k( 65) = ( 0.2159091 0.5000000 -0.0000000), wk = 0.0024876 k( 66) = ( 0.2272727 0.5000000 -0.0000000), wk = 0.0024876 k( 67) = ( 0.2386364 0.5000000 -0.0000000), wk = 0.0024876 k( 68) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0024876 k( 69) = ( 0.2613636 0.5000000 -0.0000000), wk = 0.0024876 k( 70) = ( 0.2727273 0.5000000 -0.0000000), wk = 0.0024876 k( 71) = ( 0.2840909 0.5000000 -0.0000000), wk = 0.0024876 k( 72) = ( 0.2954545 0.5000000 -0.0000000), wk = 0.0024876 k( 73) = ( 0.3068182 0.5000000 -0.0000000), wk = 0.0024876 k( 74) = ( 0.3181818 0.5000000 -0.0000000), wk = 0.0024876 k( 75) = ( 0.3295455 0.5000000 -0.0000000), wk = 0.0024876 k( 76) = ( 0.3409091 0.5000000 -0.0000000), wk = 0.0024876 k( 77) = ( 0.3522727 0.5000000 -0.0000000), wk = 0.0024876 k( 78) = ( 0.3636364 0.5000000 -0.0000000), wk = 0.0024876 k( 79) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0024876 k( 80) = ( 0.3863636 0.5000000 -0.0000000), wk = 0.0024876 k( 81) = ( 0.3977273 0.5000000 -0.0000000), wk = 0.0024876 k( 82) = ( 0.4090909 0.5000000 -0.0000000), wk = 0.0024876 k( 83) = ( 0.4204545 0.5000000 -0.0000000), wk = 0.0024876 k( 84) = ( 0.4318182 0.5000000 -0.0000000), wk = 0.0024876 k( 85) = ( 0.4431818 0.5000000 -0.0000000), wk = 0.0024876 k( 86) = ( 0.4545455 0.5000000 -0.0000000), wk = 0.0024876 k( 87) = ( 0.4659091 0.5000000 -0.0000000), wk = 0.0024876 k( 88) = ( 0.4772727 0.5000000 -0.0000000), wk = 0.0024876 k( 89) = ( 0.4886364 0.5000000 -0.0000000), wk = 0.0024876 k( 90) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024876 k( 91) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024876 k( 92) = ( 0.4919355 0.4919355 -0.0000000), wk = 0.0024876 k( 93) = ( 0.4838710 0.4838710 -0.0000000), wk = 0.0024876 k( 94) = ( 0.4758064 0.4758064 -0.0000000), wk = 0.0024876 k( 95) = ( 0.4677419 0.4677419 -0.0000000), wk = 0.0024876 k( 96) = ( 0.4596774 0.4596774 -0.0000000), wk = 0.0024876 k( 97) = ( 0.4516129 0.4516129 -0.0000000), wk = 0.0024876 k( 98) = ( 0.4435484 0.4435484 -0.0000000), wk = 0.0024876 k( 99) = ( 0.4354839 0.4354839 -0.0000000), wk = 0.0024876 k( 100) = ( 0.4274193 0.4274193 -0.0000000), wk = 0.0024876 k( 101) = ( 0.4193548 0.4193548 -0.0000000), wk = 0.0024876 k( 102) = ( 0.4112903 0.4112903 -0.0000000), wk = 0.0024876 k( 103) = ( 0.4032258 0.4032258 -0.0000000), wk = 0.0024876 k( 104) = ( 0.3951613 0.3951613 -0.0000000), wk = 0.0024876 k( 105) = ( 0.3870968 0.3870968 -0.0000000), wk = 0.0024876 k( 106) = ( 0.3790323 0.3790323 -0.0000000), wk = 0.0024876 k( 107) = ( 0.3709677 0.3709677 -0.0000000), wk = 0.0024876 k( 108) = ( 0.3629032 0.3629032 -0.0000000), wk = 0.0024876 k( 109) = ( 0.3548387 0.3548387 -0.0000000), wk = 0.0024876 k( 110) = ( 0.3467742 0.3467742 -0.0000000), wk = 0.0024876 k( 111) = ( 0.3387097 0.3387097 -0.0000000), wk = 0.0024876 k( 112) = ( 0.3306452 0.3306452 -0.0000000), wk = 0.0024876 k( 113) = ( 0.3225807 0.3225806 -0.0000000), wk = 0.0024876 k( 114) = ( 0.3145161 0.3145161 -0.0000000), wk = 0.0024876 k( 115) = ( 0.3064516 0.3064516 -0.0000000), wk = 0.0024876 k( 116) = ( 0.2983871 0.2983871 -0.0000000), wk = 0.0024876 k( 117) = ( 0.2903226 0.2903226 -0.0000000), wk = 0.0024876 k( 118) = ( 0.2822581 0.2822581 -0.0000000), wk = 0.0024876 k( 119) = ( 0.2741936 0.2741936 -0.0000000), wk = 0.0024876 k( 120) = ( 0.2661290 0.2661290 -0.0000000), wk = 0.0024876 k( 121) = ( 0.2580645 0.2580645 -0.0000000), wk = 0.0024876 k( 122) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0024876 k( 123) = ( 0.2419355 0.2419355 -0.0000000), wk = 0.0024876 k( 124) = ( 0.2338710 0.2338710 -0.0000000), wk = 0.0024876 k( 125) = ( 0.2258064 0.2258064 -0.0000000), wk = 0.0024876 k( 126) = ( 0.2177419 0.2177419 -0.0000000), wk = 0.0024876 k( 127) = ( 0.2096774 0.2096774 -0.0000000), wk = 0.0024876 k( 128) = ( 0.2016129 0.2016129 -0.0000000), wk = 0.0024876 k( 129) = ( 0.1935484 0.1935484 -0.0000000), wk = 0.0024876 k( 130) = ( 0.1854839 0.1854839 -0.0000000), wk = 0.0024876 k( 131) = ( 0.1774194 0.1774193 -0.0000000), wk = 0.0024876 k( 132) = ( 0.1693548 0.1693548 -0.0000000), wk = 0.0024876 k( 133) = ( 0.1612903 0.1612903 -0.0000000), wk = 0.0024876 k( 134) = ( 0.1532258 0.1532258 -0.0000000), wk = 0.0024876 k( 135) = ( 0.1451613 0.1451613 -0.0000000), wk = 0.0024876 k( 136) = ( 0.1370968 0.1370968 -0.0000000), wk = 0.0024876 k( 137) = ( 0.1290323 0.1290323 -0.0000000), wk = 0.0024876 k( 138) = ( 0.1209677 0.1209677 -0.0000000), wk = 0.0024876 k( 139) = ( 0.1129032 0.1129032 -0.0000000), wk = 0.0024876 k( 140) = ( 0.1048387 0.1048387 -0.0000000), wk = 0.0024876 k( 141) = ( 0.0967742 0.0967742 -0.0000000), wk = 0.0024876 k( 142) = ( 0.0887097 0.0887097 -0.0000000), wk = 0.0024876 k( 143) = ( 0.0806452 0.0806452 -0.0000000), wk = 0.0024876 k( 144) = ( 0.0725806 0.0725806 -0.0000000), wk = 0.0024876 k( 145) = ( 0.0645161 0.0645161 -0.0000000), wk = 0.0024876 k( 146) = ( 0.0564516 0.0564516 -0.0000000), wk = 0.0024876 k( 147) = ( 0.0483871 0.0483871 -0.0000000), wk = 0.0024876 k( 148) = ( 0.0403226 0.0403226 -0.0000000), wk = 0.0024876 k( 149) = ( 0.0322581 0.0322581 -0.0000000), wk = 0.0024876 k( 150) = ( 0.0241936 0.0241935 -0.0000000), wk = 0.0024876 k( 151) = ( 0.0161290 0.0161290 -0.0000000), wk = 0.0024876 k( 152) = ( 0.0080645 0.0080645 -0.0000000), wk = 0.0024876 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024876 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024876 k( 155) = ( 0.0000000 0.0000000 0.0111777), wk = 0.0024876 k( 156) = ( 0.0000000 0.0000000 0.0223554), wk = 0.0024876 k( 157) = ( 0.0000000 0.0000000 0.0335330), wk = 0.0024876 k( 158) = ( 0.0000000 0.0000000 0.0447107), wk = 0.0024876 k( 159) = ( 0.0000000 0.0000000 0.0558884), wk = 0.0024876 k( 160) = ( 0.0000000 0.0000000 0.0670661), wk = 0.0024876 k( 161) = ( 0.0000000 0.0000000 0.0782438), wk = 0.0024876 k( 162) = ( 0.0000000 0.0000000 0.0894214), wk = 0.0024876 k( 163) = ( 0.0000000 0.0000000 0.1005991), wk = 0.0024876 k( 164) = ( 0.0000000 0.0000000 0.1117768), wk = 0.0024876 k( 165) = ( 0.0000000 0.0000000 0.1229545), wk = 0.0024876 k( 166) = ( 0.0000000 0.0000000 0.1341322), wk = 0.0024876 k( 167) = ( 0.0000000 0.0000000 0.1453098), wk = 0.0024876 k( 168) = ( 0.0000000 0.0000000 0.1564875), wk = 0.0024876 k( 169) = ( 0.0000000 0.0000000 0.1676652), wk = 0.0024876 k( 170) = ( 0.0000000 0.0000000 0.1788429), wk = 0.0024876 k( 171) = ( 0.0000000 0.0000000 0.1900205), wk = 0.0024876 k( 172) = ( 0.0000000 0.0000000 0.2011982), wk = 0.0024876 k( 173) = ( 0.0000000 0.0000000 0.2123759), wk = 0.0024876 k( 174) = ( 0.0000000 0.0000000 0.2235536), wk = 0.0024876 k( 175) = ( 0.0000000 0.0000000 0.2347313), wk = 0.0024876 k( 176) = ( 0.0000000 0.0000000 0.2459089), wk = 0.0024876 k( 177) = ( 0.0000000 0.0000000 0.2570866), wk = 0.0024876 k( 178) = ( 0.0000000 0.0000000 0.2682643), wk = 0.0024876 k( 179) = ( 0.0000000 0.0000000 0.2794420), wk = 0.0024876 k( 180) = ( 0.0000000 0.0000000 0.2906197), wk = 0.0024876 k( 181) = ( 0.0000000 0.0000000 0.3017973), wk = 0.0024876 k( 182) = ( 0.0000000 0.0000000 0.3129750), wk = 0.0024876 k( 183) = ( 0.0000000 0.0000000 0.3241527), wk = 0.0024876 k( 184) = ( 0.0000000 0.0000000 0.3353304), wk = 0.0024876 k( 185) = ( 0.0000000 0.0000000 0.3465081), wk = 0.0024876 k( 186) = ( 0.0000000 0.0000000 0.3465081), wk = 0.0024876 k( 187) = ( 0.0000000 0.0113636 0.3465081), wk = 0.0024876 k( 188) = ( 0.0000000 0.0227273 0.3465081), wk = 0.0024876 k( 189) = ( 0.0000000 0.0340909 0.3465081), wk = 0.0024876 k( 190) = ( 0.0000000 0.0454546 0.3465081), wk = 0.0024876 k( 191) = ( 0.0000000 0.0568182 0.3465081), wk = 0.0024876 k( 192) = ( 0.0000000 0.0681818 0.3465081), wk = 0.0024876 k( 193) = ( 0.0000000 0.0795455 0.3465081), wk = 0.0024876 k( 194) = ( 0.0000000 0.0909091 0.3465081), wk = 0.0024876 k( 195) = ( 0.0000000 0.1022727 0.3465081), wk = 0.0024876 k( 196) = ( 0.0000000 0.1136364 0.3465081), wk = 0.0024876 k( 197) = ( 0.0000000 0.1250000 0.3465081), wk = 0.0024876 k( 198) = ( 0.0000000 0.1363636 0.3465081), wk = 0.0024876 k( 199) = ( 0.0000000 0.1477273 0.3465081), wk = 0.0024876 k( 200) = ( 0.0000000 0.1590909 0.3465081), wk = 0.0024876 k( 201) = ( 0.0000000 0.1704546 0.3465081), wk = 0.0024876 k( 202) = ( 0.0000000 0.1818182 0.3465081), wk = 0.0024876 k( 203) = ( 0.0000000 0.1931818 0.3465081), wk = 0.0024876 k( 204) = ( 0.0000000 0.2045454 0.3465081), wk = 0.0024876 k( 205) = ( 0.0000000 0.2159091 0.3465081), wk = 0.0024876 k( 206) = ( 0.0000000 0.2272727 0.3465081), wk = 0.0024876 k( 207) = ( 0.0000000 0.2386364 0.3465081), wk = 0.0024876 k( 208) = ( 0.0000000 0.2500000 0.3465081), wk = 0.0024876 k( 209) = ( 0.0000000 0.2613636 0.3465081), wk = 0.0024876 k( 210) = ( 0.0000000 0.2727273 0.3465081), wk = 0.0024876 k( 211) = ( 0.0000000 0.2840909 0.3465081), wk = 0.0024876 k( 212) = ( 0.0000000 0.2954545 0.3465081), wk = 0.0024876 k( 213) = ( 0.0000000 0.3068182 0.3465081), wk = 0.0024876 k( 214) = ( 0.0000000 0.3181818 0.3465081), wk = 0.0024876 k( 215) = ( 0.0000000 0.3295455 0.3465081), wk = 0.0024876 k( 216) = ( 0.0000000 0.3409091 0.3465081), wk = 0.0024876 k( 217) = ( 0.0000000 0.3522727 0.3465081), wk = 0.0024876 k( 218) = ( 0.0000000 0.3636364 0.3465081), wk = 0.0024876 k( 219) = ( 0.0000000 0.3750000 0.3465081), wk = 0.0024876 k( 220) = ( 0.0000000 0.3863636 0.3465081), wk = 0.0024876 k( 221) = ( 0.0000000 0.3977273 0.3465081), wk = 0.0024876 k( 222) = ( 0.0000000 0.4090909 0.3465081), wk = 0.0024876 k( 223) = ( 0.0000000 0.4204545 0.3465081), wk = 0.0024876 k( 224) = ( 0.0000000 0.4318182 0.3465081), wk = 0.0024876 k( 225) = ( 0.0000000 0.4431818 0.3465081), wk = 0.0024876 k( 226) = ( 0.0000000 0.4545455 0.3465081), wk = 0.0024876 k( 227) = ( 0.0000000 0.4659091 0.3465081), wk = 0.0024876 k( 228) = ( 0.0000000 0.4772727 0.3465081), wk = 0.0024876 k( 229) = ( 0.0000000 0.4886364 0.3465081), wk = 0.0024876 k( 230) = ( 0.0000000 0.5000000 0.3465081), wk = 0.0024876 k( 231) = ( 0.0000000 0.5000000 0.3465081), wk = 0.0024876 k( 232) = ( 0.0113636 0.5000000 0.3465081), wk = 0.0024876 k( 233) = ( 0.0227273 0.5000000 0.3465081), wk = 0.0024876 k( 234) = ( 0.0340909 0.5000000 0.3465081), wk = 0.0024876 k( 235) = ( 0.0454546 0.5000000 0.3465081), wk = 0.0024876 k( 236) = ( 0.0568182 0.5000000 0.3465081), wk = 0.0024876 k( 237) = ( 0.0681818 0.5000000 0.3465081), wk = 0.0024876 k( 238) = ( 0.0795455 0.5000000 0.3465081), wk = 0.0024876 k( 239) = ( 0.0909091 0.5000000 0.3465081), wk = 0.0024876 k( 240) = ( 0.1022727 0.5000000 0.3465081), wk = 0.0024876 k( 241) = ( 0.1136364 0.5000000 0.3465081), wk = 0.0024876 k( 242) = ( 0.1250000 0.5000000 0.3465081), wk = 0.0024876 k( 243) = ( 0.1363636 0.5000000 0.3465081), wk = 0.0024876 k( 244) = ( 0.1477273 0.5000000 0.3465081), wk = 0.0024876 k( 245) = ( 0.1590909 0.5000000 0.3465081), wk = 0.0024876 k( 246) = ( 0.1704546 0.5000000 0.3465081), wk = 0.0024876 k( 247) = ( 0.1818182 0.5000000 0.3465081), wk = 0.0024876 k( 248) = ( 0.1931818 0.5000000 0.3465081), wk = 0.0024876 k( 249) = ( 0.2045454 0.5000000 0.3465081), wk = 0.0024876 k( 250) = ( 0.2159091 0.5000000 0.3465081), wk = 0.0024876 k( 251) = ( 0.2272727 0.5000000 0.3465081), wk = 0.0024876 k( 252) = ( 0.2386364 0.5000000 0.3465081), wk = 0.0024876 k( 253) = ( 0.2500000 0.5000000 0.3465081), wk = 0.0024876 k( 254) = ( 0.2613636 0.5000000 0.3465081), wk = 0.0024876 k( 255) = ( 0.2727273 0.5000000 0.3465081), wk = 0.0024876 k( 256) = ( 0.2840909 0.5000000 0.3465081), wk = 0.0024876 k( 257) = ( 0.2954545 0.5000000 0.3465081), wk = 0.0024876 k( 258) = ( 0.3068182 0.5000000 0.3465081), wk = 0.0024876 k( 259) = ( 0.3181818 0.5000000 0.3465081), wk = 0.0024876 k( 260) = ( 0.3295455 0.5000000 0.3465081), wk = 0.0024876 k( 261) = ( 0.3409091 0.5000000 0.3465081), wk = 0.0024876 k( 262) = ( 0.3522727 0.5000000 0.3465081), wk = 0.0024876 k( 263) = ( 0.3636364 0.5000000 0.3465081), wk = 0.0024876 k( 264) = ( 0.3750000 0.5000000 0.3465081), wk = 0.0024876 k( 265) = ( 0.3863636 0.5000000 0.3465081), wk = 0.0024876 k( 266) = ( 0.3977273 0.5000000 0.3465081), wk = 0.0024876 k( 267) = ( 0.4090909 0.5000000 0.3465081), wk = 0.0024876 k( 268) = ( 0.4204545 0.5000000 0.3465081), wk = 0.0024876 k( 269) = ( 0.4318182 0.5000000 0.3465081), wk = 0.0024876 k( 270) = ( 0.4431818 0.5000000 0.3465081), wk = 0.0024876 k( 271) = ( 0.4545455 0.5000000 0.3465081), wk = 0.0024876 k( 272) = ( 0.4659091 0.5000000 0.3465081), wk = 0.0024876 k( 273) = ( 0.4772727 0.5000000 0.3465081), wk = 0.0024876 k( 274) = ( 0.4886364 0.5000000 0.3465081), wk = 0.0024876 k( 275) = ( 0.5000000 0.5000000 0.3465081), wk = 0.0024876 k( 276) = ( 0.5000000 0.5000000 0.3465081), wk = 0.0024876 k( 277) = ( 0.4919355 0.4919355 0.3465081), wk = 0.0024876 k( 278) = ( 0.4838710 0.4838710 0.3465081), wk = 0.0024876 k( 279) = ( 0.4758064 0.4758064 0.3465081), wk = 0.0024876 k( 280) = ( 0.4677419 0.4677419 0.3465081), wk = 0.0024876 k( 281) = ( 0.4596774 0.4596774 0.3465081), wk = 0.0024876 k( 282) = ( 0.4516129 0.4516129 0.3465081), wk = 0.0024876 k( 283) = ( 0.4435484 0.4435484 0.3465081), wk = 0.0024876 k( 284) = ( 0.4354839 0.4354839 0.3465081), wk = 0.0024876 k( 285) = ( 0.4274193 0.4274193 0.3465081), wk = 0.0024876 k( 286) = ( 0.4193548 0.4193548 0.3465081), wk = 0.0024876 k( 287) = ( 0.4112903 0.4112903 0.3465081), wk = 0.0024876 k( 288) = ( 0.4032258 0.4032258 0.3465081), wk = 0.0024876 k( 289) = ( 0.3951613 0.3951613 0.3465081), wk = 0.0024876 k( 290) = ( 0.3870968 0.3870968 0.3465081), wk = 0.0024876 k( 291) = ( 0.3790323 0.3790323 0.3465081), wk = 0.0024876 k( 292) = ( 0.3709677 0.3709677 0.3465081), wk = 0.0024876 k( 293) = ( 0.3629032 0.3629032 0.3465081), wk = 0.0024876 k( 294) = ( 0.3548387 0.3548387 0.3465081), wk = 0.0024876 k( 295) = ( 0.3467742 0.3467742 0.3465081), wk = 0.0024876 k( 296) = ( 0.3387097 0.3387097 0.3465081), wk = 0.0024876 k( 297) = ( 0.3306452 0.3306452 0.3465081), wk = 0.0024876 k( 298) = ( 0.3225807 0.3225806 0.3465081), wk = 0.0024876 k( 299) = ( 0.3145161 0.3145161 0.3465081), wk = 0.0024876 k( 300) = ( 0.3064516 0.3064516 0.3465081), wk = 0.0024876 k( 301) = ( 0.2983871 0.2983871 0.3465081), wk = 0.0024876 k( 302) = ( 0.2903226 0.2903226 0.3465081), wk = 0.0024876 k( 303) = ( 0.2822581 0.2822581 0.3465081), wk = 0.0024876 k( 304) = ( 0.2741936 0.2741936 0.3465081), wk = 0.0024876 k( 305) = ( 0.2661290 0.2661290 0.3465081), wk = 0.0024876 k( 306) = ( 0.2580645 0.2580645 0.3465081), wk = 0.0024876 k( 307) = ( 0.2500000 0.2500000 0.3465081), wk = 0.0024876 k( 308) = ( 0.2419355 0.2419355 0.3465081), wk = 0.0024876 k( 309) = ( 0.2338710 0.2338710 0.3465081), wk = 0.0024876 k( 310) = ( 0.2258064 0.2258064 0.3465081), wk = 0.0024876 k( 311) = ( 0.2177419 0.2177419 0.3465081), wk = 0.0024876 k( 312) = ( 0.2096774 0.2096774 0.3465081), wk = 0.0024876 k( 313) = ( 0.2016129 0.2016129 0.3465081), wk = 0.0024876 k( 314) = ( 0.1935484 0.1935484 0.3465081), wk = 0.0024876 k( 315) = ( 0.1854839 0.1854839 0.3465081), wk = 0.0024876 k( 316) = ( 0.1774194 0.1774193 0.3465081), wk = 0.0024876 k( 317) = ( 0.1693548 0.1693548 0.3465081), wk = 0.0024876 k( 318) = ( 0.1612903 0.1612903 0.3465081), wk = 0.0024876 k( 319) = ( 0.1532258 0.1532258 0.3465081), wk = 0.0024876 k( 320) = ( 0.1451613 0.1451613 0.3465081), wk = 0.0024876 k( 321) = ( 0.1370968 0.1370968 0.3465081), wk = 0.0024876 k( 322) = ( 0.1290323 0.1290323 0.3465081), wk = 0.0024876 k( 323) = ( 0.1209677 0.1209677 0.3465081), wk = 0.0024876 k( 324) = ( 0.1129032 0.1129032 0.3465081), wk = 0.0024876 k( 325) = ( 0.1048387 0.1048387 0.3465081), wk = 0.0024876 k( 326) = ( 0.0967742 0.0967742 0.3465081), wk = 0.0024876 k( 327) = ( 0.0887097 0.0887097 0.3465081), wk = 0.0024876 k( 328) = ( 0.0806452 0.0806452 0.3465081), wk = 0.0024876 k( 329) = ( 0.0725806 0.0725806 0.3465081), wk = 0.0024876 k( 330) = ( 0.0645161 0.0645161 0.3465081), wk = 0.0024876 k( 331) = ( 0.0564516 0.0564516 0.3465081), wk = 0.0024876 k( 332) = ( 0.0483871 0.0483871 0.3465081), wk = 0.0024876 k( 333) = ( 0.0403226 0.0403226 0.3465081), wk = 0.0024876 k( 334) = ( 0.0322581 0.0322581 0.3465081), wk = 0.0024876 k( 335) = ( 0.0241936 0.0241935 0.3465081), wk = 0.0024876 k( 336) = ( 0.0161290 0.0161290 0.3465081), wk = 0.0024876 k( 337) = ( 0.0080645 0.0080645 0.3465081), wk = 0.0024876 k( 338) = ( 0.0000000 0.0000000 0.3465081), wk = 0.0024876 k( 339) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024876 k( 340) = ( 0.0000000 0.5000000 0.0111777), wk = 0.0024876 k( 341) = ( 0.0000000 0.5000000 0.0223554), wk = 0.0024876 k( 342) = ( 0.0000000 0.5000000 0.0335330), wk = 0.0024876 k( 343) = ( 0.0000000 0.5000000 0.0447107), wk = 0.0024876 k( 344) = ( 0.0000000 0.5000000 0.0558884), wk = 0.0024876 k( 345) = ( 0.0000000 0.5000000 0.0670661), wk = 0.0024876 k( 346) = ( 0.0000000 0.5000000 0.0782438), wk = 0.0024876 k( 347) = ( 0.0000000 0.5000000 0.0894214), wk = 0.0024876 k( 348) = ( 0.0000000 0.5000000 0.1005991), wk = 0.0024876 k( 349) = ( 0.0000000 0.5000000 0.1117768), wk = 0.0024876 k( 350) = ( 0.0000000 0.5000000 0.1229545), wk = 0.0024876 k( 351) = ( 0.0000000 0.5000000 0.1341322), wk = 0.0024876 k( 352) = ( 0.0000000 0.5000000 0.1453098), wk = 0.0024876 k( 353) = ( 0.0000000 0.5000000 0.1564875), wk = 0.0024876 k( 354) = ( 0.0000000 0.5000000 0.1676652), wk = 0.0024876 k( 355) = ( 0.0000000 0.5000000 0.1788429), wk = 0.0024876 k( 356) = ( 0.0000000 0.5000000 0.1900205), wk = 0.0024876 k( 357) = ( 0.0000000 0.5000000 0.2011982), wk = 0.0024876 k( 358) = ( 0.0000000 0.5000000 0.2123759), wk = 0.0024876 k( 359) = ( 0.0000000 0.5000000 0.2235536), wk = 0.0024876 k( 360) = ( 0.0000000 0.5000000 0.2347313), wk = 0.0024876 k( 361) = ( 0.0000000 0.5000000 0.2459089), wk = 0.0024876 k( 362) = ( 0.0000000 0.5000000 0.2570866), wk = 0.0024876 k( 363) = ( 0.0000000 0.5000000 0.2682643), wk = 0.0024876 k( 364) = ( 0.0000000 0.5000000 0.2794420), wk = 0.0024876 k( 365) = ( 0.0000000 0.5000000 0.2906197), wk = 0.0024876 k( 366) = ( 0.0000000 0.5000000 0.3017973), wk = 0.0024876 k( 367) = ( 0.0000000 0.5000000 0.3129750), wk = 0.0024876 k( 368) = ( 0.0000000 0.5000000 0.3241527), wk = 0.0024876 k( 369) = ( 0.0000000 0.5000000 0.3353304), wk = 0.0024876 k( 370) = ( 0.0000000 0.5000000 0.3465081), wk = 0.0024876 k( 371) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024876 k( 372) = ( 0.5000000 0.5000000 0.0111777), wk = 0.0024876 k( 373) = ( 0.5000000 0.5000000 0.0223554), wk = 0.0024876 k( 374) = ( 0.5000000 0.5000000 0.0335330), wk = 0.0024876 k( 375) = ( 0.5000000 0.5000000 0.0447107), wk = 0.0024876 k( 376) = ( 0.5000000 0.5000000 0.0558884), wk = 0.0024876 k( 377) = ( 0.5000000 0.5000000 0.0670661), wk = 0.0024876 k( 378) = ( 0.5000000 0.5000000 0.0782438), wk = 0.0024876 k( 379) = ( 0.5000000 0.5000000 0.0894214), wk = 0.0024876 k( 380) = ( 0.5000000 0.5000000 0.1005991), wk = 0.0024876 k( 381) = ( 0.5000000 0.5000000 0.1117768), wk = 0.0024876 k( 382) = ( 0.5000000 0.5000000 0.1229545), wk = 0.0024876 k( 383) = ( 0.5000000 0.5000000 0.1341322), wk = 0.0024876 k( 384) = ( 0.5000000 0.5000000 0.1453098), wk = 0.0024876 k( 385) = ( 0.5000000 0.5000000 0.1564875), wk = 0.0024876 k( 386) = ( 0.5000000 0.5000000 0.1676652), wk = 0.0024876 k( 387) = ( 0.5000000 0.5000000 0.1788429), wk = 0.0024876 k( 388) = ( 0.5000000 0.5000000 0.1900205), wk = 0.0024876 k( 389) = ( 0.5000000 0.5000000 0.2011982), wk = 0.0024876 k( 390) = ( 0.5000000 0.5000000 0.2123759), wk = 0.0024876 k( 391) = ( 0.5000000 0.5000000 0.2235536), wk = 0.0024876 k( 392) = ( 0.5000000 0.5000000 0.2347313), wk = 0.0024876 k( 393) = ( 0.5000000 0.5000000 0.2459089), wk = 0.0024876 k( 394) = ( 0.5000000 0.5000000 0.2570866), wk = 0.0024876 k( 395) = ( 0.5000000 0.5000000 0.2682643), wk = 0.0024876 k( 396) = ( 0.5000000 0.5000000 0.2794420), wk = 0.0024876 k( 397) = ( 0.5000000 0.5000000 0.2906197), wk = 0.0024876 k( 398) = ( 0.5000000 0.5000000 0.3017973), wk = 0.0024876 k( 399) = ( 0.5000000 0.5000000 0.3129750), wk = 0.0024876 k( 400) = ( 0.5000000 0.5000000 0.3241527), wk = 0.0024876 k( 401) = ( 0.5000000 0.5000000 0.3353304), wk = 0.0024876 k( 402) = ( 0.5000000 0.5000000 0.3465081), wk = 0.0024876 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024876 k( 2) = ( 0.0000000 0.0113636 0.0000000), wk = 0.0024876 k( 3) = ( 0.0000000 0.0227273 -0.0000000), wk = 0.0024876 k( 4) = ( 0.0000000 0.0340909 0.0000000), wk = 0.0024876 k( 5) = ( 0.0000000 0.0454546 -0.0000000), wk = 0.0024876 k( 6) = ( 0.0000000 0.0568182 -0.0000000), wk = 0.0024876 k( 7) = ( 0.0000000 0.0681818 0.0000000), wk = 0.0024876 k( 8) = ( 0.0000000 0.0795455 0.0000000), wk = 0.0024876 k( 9) = ( 0.0000000 0.0909091 0.0000000), wk = 0.0024876 k( 10) = ( 0.0000000 0.1022727 0.0000000), wk = 0.0024876 k( 11) = ( 0.0000000 0.1136364 -0.0000000), wk = 0.0024876 k( 12) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0024876 k( 13) = ( 0.0000000 0.1363636 0.0000000), wk = 0.0024876 k( 14) = ( 0.0000000 0.1477273 -0.0000000), wk = 0.0024876 k( 15) = ( 0.0000000 0.1590909 -0.0000000), wk = 0.0024876 k( 16) = ( 0.0000000 0.1704546 0.0000000), wk = 0.0024876 k( 17) = ( 0.0000000 0.1818182 0.0000000), wk = 0.0024876 k( 18) = ( 0.0000000 0.1931818 0.0000000), wk = 0.0024876 k( 19) = ( 0.0000000 0.2045454 0.0000000), wk = 0.0024876 k( 20) = ( 0.0000000 0.2159091 0.0000000), wk = 0.0024876 k( 21) = ( 0.0000000 0.2272727 -0.0000000), wk = 0.0024876 k( 22) = ( 0.0000000 0.2386364 0.0000000), wk = 0.0024876 k( 23) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0024876 k( 24) = ( 0.0000000 0.2613636 -0.0000000), wk = 0.0024876 k( 25) = ( 0.0000000 0.2727273 -0.0000000), wk = 0.0024876 k( 26) = ( 0.0000000 0.2840909 0.0000000), wk = 0.0024876 k( 27) = ( 0.0000000 0.2954545 0.0000000), wk = 0.0024876 k( 28) = ( 0.0000000 0.3068182 0.0000000), wk = 0.0024876 k( 29) = ( 0.0000000 0.3181818 -0.0000000), wk = 0.0024876 k( 30) = ( 0.0000000 0.3295455 0.0000000), wk = 0.0024876 k( 31) = ( 0.0000000 0.3409091 0.0000000), wk = 0.0024876 k( 32) = ( 0.0000000 0.3522727 0.0000000), wk = 0.0024876 k( 33) = ( 0.0000000 0.3636364 0.0000000), wk = 0.0024876 k( 34) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0024876 k( 35) = ( 0.0000000 0.3863636 0.0000000), wk = 0.0024876 k( 36) = ( 0.0000000 0.3977273 0.0000000), wk = 0.0024876 k( 37) = ( 0.0000000 0.4090909 0.0000000), wk = 0.0024876 k( 38) = ( 0.0000000 0.4204545 -0.0000000), wk = 0.0024876 k( 39) = ( 0.0000000 0.4318182 0.0000000), wk = 0.0024876 k( 40) = ( 0.0000000 0.4431818 -0.0000000), wk = 0.0024876 k( 41) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0024876 k( 42) = ( 0.0000000 0.4659091 0.0000000), wk = 0.0024876 k( 43) = ( 0.0000000 0.4772727 -0.0000000), wk = 0.0024876 k( 44) = ( 0.0000000 0.4886364 0.0000000), wk = 0.0024876 k( 45) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0024876 k( 46) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0024876 k( 47) = ( 0.0113636 0.5000000 0.0000000), wk = 0.0024876 k( 48) = ( 0.0227273 0.5000000 -0.0000000), wk = 0.0024876 k( 49) = ( 0.0340909 0.5000000 0.0000000), wk = 0.0024876 k( 50) = ( 0.0454546 0.5000000 0.0000000), wk = 0.0024876 k( 51) = ( 0.0568182 0.5000000 -0.0000000), wk = 0.0024876 k( 52) = ( 0.0681818 0.5000000 -0.0000000), wk = 0.0024876 k( 53) = ( 0.0795455 0.5000000 0.0000000), wk = 0.0024876 k( 54) = ( 0.0909091 0.5000000 0.0000000), wk = 0.0024876 k( 55) = ( 0.1022727 0.5000000 0.0000000), wk = 0.0024876 k( 56) = ( 0.1136364 0.5000000 0.0000000), wk = 0.0024876 k( 57) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0024876 k( 58) = ( 0.1363636 0.5000000 -0.0000000), wk = 0.0024876 k( 59) = ( 0.1477273 0.5000000 0.0000000), wk = 0.0024876 k( 60) = ( 0.1590909 0.5000000 0.0000000), wk = 0.0024876 k( 61) = ( 0.1704546 0.5000000 0.0000000), wk = 0.0024876 k( 62) = ( 0.1818182 0.5000000 0.0000000), wk = 0.0024876 k( 63) = ( 0.1931818 0.5000000 0.0000000), wk = 0.0024876 k( 64) = ( 0.2045454 0.5000000 -0.0000000), wk = 0.0024876 k( 65) = ( 0.2159091 0.5000000 -0.0000000), wk = 0.0024876 k( 66) = ( 0.2272727 0.5000000 0.0000000), wk = 0.0024876 k( 67) = ( 0.2386364 0.5000000 0.0000000), wk = 0.0024876 k( 68) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0024876 k( 69) = ( 0.2613636 0.5000000 0.0000000), wk = 0.0024876 k( 70) = ( 0.2727273 0.5000000 0.0000000), wk = 0.0024876 k( 71) = ( 0.2840909 0.5000000 0.0000000), wk = 0.0024876 k( 72) = ( 0.2954545 0.5000000 -0.0000000), wk = 0.0024876 k( 73) = ( 0.3068182 0.5000000 -0.0000000), wk = 0.0024876 k( 74) = ( 0.3181818 0.5000000 -0.0000000), wk = 0.0024876 k( 75) = ( 0.3295455 0.5000000 -0.0000000), wk = 0.0024876 k( 76) = ( 0.3409091 0.5000000 0.0000000), wk = 0.0024876 k( 77) = ( 0.3522727 0.5000000 -0.0000000), wk = 0.0024876 k( 78) = ( 0.3636364 0.5000000 -0.0000000), wk = 0.0024876 k( 79) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0024876 k( 80) = ( 0.3863636 0.5000000 0.0000000), wk = 0.0024876 k( 81) = ( 0.3977273 0.5000000 0.0000000), wk = 0.0024876 k( 82) = ( 0.4090909 0.5000000 -0.0000000), wk = 0.0024876 k( 83) = ( 0.4204545 0.5000000 0.0000000), wk = 0.0024876 k( 84) = ( 0.4318182 0.5000000 -0.0000000), wk = 0.0024876 k( 85) = ( 0.4431818 0.5000000 0.0000000), wk = 0.0024876 k( 86) = ( 0.4545455 0.5000000 -0.0000000), wk = 0.0024876 k( 87) = ( 0.4659091 0.5000000 -0.0000000), wk = 0.0024876 k( 88) = ( 0.4772727 0.5000000 0.0000000), wk = 0.0024876 k( 89) = ( 0.4886364 0.5000000 0.0000000), wk = 0.0024876 k( 90) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0024876 k( 91) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0024876 k( 92) = ( 0.4919355 0.4919355 0.0000000), wk = 0.0024876 k( 93) = ( 0.4838710 0.4838710 -0.0000000), wk = 0.0024876 k( 94) = ( 0.4758064 0.4758064 -0.0000000), wk = 0.0024876 k( 95) = ( 0.4677419 0.4677419 -0.0000000), wk = 0.0024876 k( 96) = ( 0.4596774 0.4596774 0.0000000), wk = 0.0024876 k( 97) = ( 0.4516129 0.4516129 0.0000000), wk = 0.0024876 k( 98) = ( 0.4435484 0.4435484 -0.0000000), wk = 0.0024876 k( 99) = ( 0.4354839 0.4354839 0.0000000), wk = 0.0024876 k( 100) = ( 0.4274193 0.4274193 0.0000000), wk = 0.0024876 k( 101) = ( 0.4193548 0.4193548 0.0000000), wk = 0.0024876 k( 102) = ( 0.4112903 0.4112903 -0.0000000), wk = 0.0024876 k( 103) = ( 0.4032258 0.4032258 0.0000000), wk = 0.0024876 k( 104) = ( 0.3951613 0.3951613 -0.0000000), wk = 0.0024876 k( 105) = ( 0.3870968 0.3870968 -0.0000000), wk = 0.0024876 k( 106) = ( 0.3790323 0.3790323 0.0000000), wk = 0.0024876 k( 107) = ( 0.3709677 0.3709677 0.0000000), wk = 0.0024876 k( 108) = ( 0.3629032 0.3629032 0.0000000), wk = 0.0024876 k( 109) = ( 0.3548387 0.3548387 -0.0000000), wk = 0.0024876 k( 110) = ( 0.3467742 0.3467742 -0.0000000), wk = 0.0024876 k( 111) = ( 0.3387097 0.3387097 0.0000000), wk = 0.0024876 k( 112) = ( 0.3306452 0.3306452 -0.0000000), wk = 0.0024876 k( 113) = ( 0.3225807 0.3225807 -0.0000000), wk = 0.0024876 k( 114) = ( 0.3145161 0.3145161 -0.0000000), wk = 0.0024876 k( 115) = ( 0.3064516 0.3064516 -0.0000000), wk = 0.0024876 k( 116) = ( 0.2983871 0.2983871 0.0000000), wk = 0.0024876 k( 117) = ( 0.2903226 0.2903226 0.0000000), wk = 0.0024876 k( 118) = ( 0.2822581 0.2822581 -0.0000000), wk = 0.0024876 k( 119) = ( 0.2741936 0.2741936 0.0000000), wk = 0.0024876 k( 120) = ( 0.2661290 0.2661290 0.0000000), wk = 0.0024876 k( 121) = ( 0.2580645 0.2580645 0.0000000), wk = 0.0024876 k( 122) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0024876 k( 123) = ( 0.2419355 0.2419355 -0.0000000), wk = 0.0024876 k( 124) = ( 0.2338710 0.2338710 -0.0000000), wk = 0.0024876 k( 125) = ( 0.2258064 0.2258064 0.0000000), wk = 0.0024876 k( 126) = ( 0.2177419 0.2177419 -0.0000000), wk = 0.0024876 k( 127) = ( 0.2096774 0.2096774 0.0000000), wk = 0.0024876 k( 128) = ( 0.2016129 0.2016129 -0.0000000), wk = 0.0024876 k( 129) = ( 0.1935484 0.1935484 0.0000000), wk = 0.0024876 k( 130) = ( 0.1854839 0.1854839 0.0000000), wk = 0.0024876 k( 131) = ( 0.1774194 0.1774194 -0.0000000), wk = 0.0024876 k( 132) = ( 0.1693548 0.1693548 0.0000000), wk = 0.0024876 k( 133) = ( 0.1612903 0.1612903 0.0000000), wk = 0.0024876 k( 134) = ( 0.1532258 0.1532258 0.0000000), wk = 0.0024876 k( 135) = ( 0.1451613 0.1451613 0.0000000), wk = 0.0024876 k( 136) = ( 0.1370968 0.1370968 0.0000000), wk = 0.0024876 k( 137) = ( 0.1290323 0.1290323 0.0000000), wk = 0.0024876 k( 138) = ( 0.1209677 0.1209677 -0.0000000), wk = 0.0024876 k( 139) = ( 0.1129032 0.1129032 -0.0000000), wk = 0.0024876 k( 140) = ( 0.1048387 0.1048387 0.0000000), wk = 0.0024876 k( 141) = ( 0.0967742 0.0967742 -0.0000000), wk = 0.0024876 k( 142) = ( 0.0887097 0.0887097 0.0000000), wk = 0.0024876 k( 143) = ( 0.0806452 0.0806452 0.0000000), wk = 0.0024876 k( 144) = ( 0.0725806 0.0725806 -0.0000000), wk = 0.0024876 k( 145) = ( 0.0645161 0.0645161 0.0000000), wk = 0.0024876 k( 146) = ( 0.0564516 0.0564516 0.0000000), wk = 0.0024876 k( 147) = ( 0.0483871 0.0483871 0.0000000), wk = 0.0024876 k( 148) = ( 0.0403226 0.0403226 0.0000000), wk = 0.0024876 k( 149) = ( 0.0322581 0.0322581 0.0000000), wk = 0.0024876 k( 150) = ( 0.0241936 0.0241936 0.0000000), wk = 0.0024876 k( 151) = ( 0.0161290 0.0161290 0.0000000), wk = 0.0024876 k( 152) = ( 0.0080645 0.0080645 0.0000000), wk = 0.0024876 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024876 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024876 k( 155) = ( 0.0000000 0.0000000 0.0161290), wk = 0.0024876 k( 156) = ( 0.0000000 0.0000000 0.0322581), wk = 0.0024876 k( 157) = ( 0.0000000 0.0000000 0.0483871), wk = 0.0024876 k( 158) = ( 0.0000000 0.0000000 0.0645161), wk = 0.0024876 k( 159) = ( 0.0000000 0.0000000 0.0806452), wk = 0.0024876 k( 160) = ( 0.0000000 0.0000000 0.0967742), wk = 0.0024876 k( 161) = ( 0.0000000 0.0000000 0.1129032), wk = 0.0024876 k( 162) = ( 0.0000000 0.0000000 0.1290323), wk = 0.0024876 k( 163) = ( 0.0000000 0.0000000 0.1451613), wk = 0.0024876 k( 164) = ( 0.0000000 0.0000000 0.1612903), wk = 0.0024876 k( 165) = ( 0.0000000 0.0000000 0.1774194), wk = 0.0024876 k( 166) = ( 0.0000000 0.0000000 0.1935484), wk = 0.0024876 k( 167) = ( 0.0000000 0.0000000 0.2096774), wk = 0.0024876 k( 168) = ( 0.0000000 0.0000000 0.2258064), wk = 0.0024876 k( 169) = ( 0.0000000 0.0000000 0.2419355), wk = 0.0024876 k( 170) = ( 0.0000000 0.0000000 0.2580645), wk = 0.0024876 k( 171) = ( 0.0000000 0.0000000 0.2741936), wk = 0.0024876 k( 172) = ( 0.0000000 0.0000000 0.2903226), wk = 0.0024876 k( 173) = ( 0.0000000 0.0000000 0.3064516), wk = 0.0024876 k( 174) = ( 0.0000000 0.0000000 0.3225807), wk = 0.0024876 k( 175) = ( 0.0000000 0.0000000 0.3387097), wk = 0.0024876 k( 176) = ( 0.0000000 0.0000000 0.3548387), wk = 0.0024876 k( 177) = ( 0.0000000 0.0000000 0.3709677), wk = 0.0024876 k( 178) = ( 0.0000000 0.0000000 0.3870968), wk = 0.0024876 k( 179) = ( 0.0000000 0.0000000 0.4032258), wk = 0.0024876 k( 180) = ( 0.0000000 0.0000000 0.4193548), wk = 0.0024876 k( 181) = ( 0.0000000 0.0000000 0.4354839), wk = 0.0024876 k( 182) = ( 0.0000000 0.0000000 0.4516129), wk = 0.0024876 k( 183) = ( 0.0000000 0.0000000 0.4677419), wk = 0.0024876 k( 184) = ( 0.0000000 0.0000000 0.4838710), wk = 0.0024876 k( 185) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024876 k( 186) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024876 k( 187) = ( 0.0000000 0.0113636 0.5000000), wk = 0.0024876 k( 188) = ( 0.0000000 0.0227273 0.5000000), wk = 0.0024876 k( 189) = ( 0.0000000 0.0340909 0.5000000), wk = 0.0024876 k( 190) = ( 0.0000000 0.0454546 0.5000000), wk = 0.0024876 k( 191) = ( 0.0000000 0.0568182 0.5000000), wk = 0.0024876 k( 192) = ( 0.0000000 0.0681818 0.5000000), wk = 0.0024876 k( 193) = ( 0.0000000 0.0795455 0.5000000), wk = 0.0024876 k( 194) = ( 0.0000000 0.0909091 0.5000000), wk = 0.0024876 k( 195) = ( 0.0000000 0.1022727 0.5000000), wk = 0.0024876 k( 196) = ( 0.0000000 0.1136364 0.5000000), wk = 0.0024876 k( 197) = ( 0.0000000 0.1250000 0.5000000), wk = 0.0024876 k( 198) = ( 0.0000000 0.1363636 0.5000000), wk = 0.0024876 k( 199) = ( 0.0000000 0.1477273 0.5000000), wk = 0.0024876 k( 200) = ( 0.0000000 0.1590909 0.5000000), wk = 0.0024876 k( 201) = ( 0.0000000 0.1704546 0.5000000), wk = 0.0024876 k( 202) = ( 0.0000000 0.1818182 0.5000000), wk = 0.0024876 k( 203) = ( 0.0000000 0.1931818 0.5000000), wk = 0.0024876 k( 204) = ( 0.0000000 0.2045454 0.5000000), wk = 0.0024876 k( 205) = ( 0.0000000 0.2159091 0.5000000), wk = 0.0024876 k( 206) = ( 0.0000000 0.2272727 0.5000000), wk = 0.0024876 k( 207) = ( 0.0000000 0.2386364 0.5000000), wk = 0.0024876 k( 208) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0024876 k( 209) = ( 0.0000000 0.2613636 0.5000000), wk = 0.0024876 k( 210) = ( 0.0000000 0.2727273 0.5000000), wk = 0.0024876 k( 211) = ( 0.0000000 0.2840909 0.5000000), wk = 0.0024876 k( 212) = ( 0.0000000 0.2954545 0.5000000), wk = 0.0024876 k( 213) = ( 0.0000000 0.3068182 0.5000000), wk = 0.0024876 k( 214) = ( 0.0000000 0.3181818 0.5000000), wk = 0.0024876 k( 215) = ( 0.0000000 0.3295455 0.5000000), wk = 0.0024876 k( 216) = ( 0.0000000 0.3409091 0.5000000), wk = 0.0024876 k( 217) = ( 0.0000000 0.3522727 0.5000000), wk = 0.0024876 k( 218) = ( 0.0000000 0.3636364 0.5000000), wk = 0.0024876 k( 219) = ( 0.0000000 0.3750000 0.5000000), wk = 0.0024876 k( 220) = ( 0.0000000 0.3863636 0.5000000), wk = 0.0024876 k( 221) = ( 0.0000000 0.3977273 0.5000000), wk = 0.0024876 k( 222) = ( 0.0000000 0.4090909 0.5000000), wk = 0.0024876 k( 223) = ( 0.0000000 0.4204545 0.5000000), wk = 0.0024876 k( 224) = ( 0.0000000 0.4318182 0.5000000), wk = 0.0024876 k( 225) = ( 0.0000000 0.4431818 0.5000000), wk = 0.0024876 k( 226) = ( 0.0000000 0.4545455 0.5000000), wk = 0.0024876 k( 227) = ( 0.0000000 0.4659091 0.5000000), wk = 0.0024876 k( 228) = ( 0.0000000 0.4772727 0.5000000), wk = 0.0024876 k( 229) = ( 0.0000000 0.4886364 0.5000000), wk = 0.0024876 k( 230) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0024876 k( 231) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0024876 k( 232) = ( 0.0113636 0.5000000 0.5000000), wk = 0.0024876 k( 233) = ( 0.0227273 0.5000000 0.5000000), wk = 0.0024876 k( 234) = ( 0.0340909 0.5000000 0.5000000), wk = 0.0024876 k( 235) = ( 0.0454546 0.5000000 0.5000000), wk = 0.0024876 k( 236) = ( 0.0568182 0.5000000 0.5000000), wk = 0.0024876 k( 237) = ( 0.0681818 0.5000000 0.5000000), wk = 0.0024876 k( 238) = ( 0.0795455 0.5000000 0.5000000), wk = 0.0024876 k( 239) = ( 0.0909091 0.5000000 0.5000000), wk = 0.0024876 k( 240) = ( 0.1022727 0.5000000 0.5000000), wk = 0.0024876 k( 241) = ( 0.1136364 0.5000000 0.5000000), wk = 0.0024876 k( 242) = ( 0.1250000 0.5000000 0.5000000), wk = 0.0024876 k( 243) = ( 0.1363636 0.5000000 0.5000000), wk = 0.0024876 k( 244) = ( 0.1477273 0.5000000 0.5000000), wk = 0.0024876 k( 245) = ( 0.1590909 0.5000000 0.5000000), wk = 0.0024876 k( 246) = ( 0.1704546 0.5000000 0.5000000), wk = 0.0024876 k( 247) = ( 0.1818182 0.5000000 0.5000000), wk = 0.0024876 k( 248) = ( 0.1931818 0.5000000 0.5000000), wk = 0.0024876 k( 249) = ( 0.2045454 0.5000000 0.5000000), wk = 0.0024876 k( 250) = ( 0.2159091 0.5000000 0.5000000), wk = 0.0024876 k( 251) = ( 0.2272727 0.5000000 0.5000000), wk = 0.0024876 k( 252) = ( 0.2386364 0.5000000 0.5000000), wk = 0.0024876 k( 253) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0024876 k( 254) = ( 0.2613636 0.5000000 0.5000000), wk = 0.0024876 k( 255) = ( 0.2727273 0.5000000 0.5000000), wk = 0.0024876 k( 256) = ( 0.2840909 0.5000000 0.5000000), wk = 0.0024876 k( 257) = ( 0.2954545 0.5000000 0.5000000), wk = 0.0024876 k( 258) = ( 0.3068182 0.5000000 0.5000000), wk = 0.0024876 k( 259) = ( 0.3181818 0.5000000 0.5000000), wk = 0.0024876 k( 260) = ( 0.3295455 0.5000000 0.5000000), wk = 0.0024876 k( 261) = ( 0.3409091 0.5000000 0.5000000), wk = 0.0024876 k( 262) = ( 0.3522727 0.5000000 0.5000000), wk = 0.0024876 k( 263) = ( 0.3636364 0.5000000 0.5000000), wk = 0.0024876 k( 264) = ( 0.3750000 0.5000000 0.5000000), wk = 0.0024876 k( 265) = ( 0.3863636 0.5000000 0.5000000), wk = 0.0024876 k( 266) = ( 0.3977273 0.5000000 0.5000000), wk = 0.0024876 k( 267) = ( 0.4090909 0.5000000 0.5000000), wk = 0.0024876 k( 268) = ( 0.4204545 0.5000000 0.5000000), wk = 0.0024876 k( 269) = ( 0.4318182 0.5000000 0.5000000), wk = 0.0024876 k( 270) = ( 0.4431818 0.5000000 0.5000000), wk = 0.0024876 k( 271) = ( 0.4545455 0.5000000 0.5000000), wk = 0.0024876 k( 272) = ( 0.4659091 0.5000000 0.5000000), wk = 0.0024876 k( 273) = ( 0.4772727 0.5000000 0.5000000), wk = 0.0024876 k( 274) = ( 0.4886364 0.5000000 0.5000000), wk = 0.0024876 k( 275) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024876 k( 276) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024876 k( 277) = ( 0.4919355 0.4919355 0.5000000), wk = 0.0024876 k( 278) = ( 0.4838710 0.4838710 0.5000000), wk = 0.0024876 k( 279) = ( 0.4758064 0.4758064 0.5000000), wk = 0.0024876 k( 280) = ( 0.4677419 0.4677419 0.5000000), wk = 0.0024876 k( 281) = ( 0.4596774 0.4596774 0.5000000), wk = 0.0024876 k( 282) = ( 0.4516129 0.4516129 0.5000000), wk = 0.0024876 k( 283) = ( 0.4435484 0.4435484 0.5000000), wk = 0.0024876 k( 284) = ( 0.4354839 0.4354839 0.5000000), wk = 0.0024876 k( 285) = ( 0.4274193 0.4274193 0.5000000), wk = 0.0024876 k( 286) = ( 0.4193548 0.4193548 0.5000000), wk = 0.0024876 k( 287) = ( 0.4112903 0.4112903 0.5000000), wk = 0.0024876 k( 288) = ( 0.4032258 0.4032258 0.5000000), wk = 0.0024876 k( 289) = ( 0.3951613 0.3951613 0.5000000), wk = 0.0024876 k( 290) = ( 0.3870968 0.3870968 0.5000000), wk = 0.0024876 k( 291) = ( 0.3790323 0.3790323 0.5000000), wk = 0.0024876 k( 292) = ( 0.3709677 0.3709677 0.5000000), wk = 0.0024876 k( 293) = ( 0.3629032 0.3629032 0.5000000), wk = 0.0024876 k( 294) = ( 0.3548387 0.3548387 0.5000000), wk = 0.0024876 k( 295) = ( 0.3467742 0.3467742 0.5000000), wk = 0.0024876 k( 296) = ( 0.3387097 0.3387097 0.5000000), wk = 0.0024876 k( 297) = ( 0.3306452 0.3306452 0.5000000), wk = 0.0024876 k( 298) = ( 0.3225807 0.3225807 0.5000000), wk = 0.0024876 k( 299) = ( 0.3145161 0.3145161 0.5000000), wk = 0.0024876 k( 300) = ( 0.3064516 0.3064516 0.5000000), wk = 0.0024876 k( 301) = ( 0.2983871 0.2983871 0.5000000), wk = 0.0024876 k( 302) = ( 0.2903226 0.2903226 0.5000000), wk = 0.0024876 k( 303) = ( 0.2822581 0.2822581 0.5000000), wk = 0.0024876 k( 304) = ( 0.2741936 0.2741936 0.5000000), wk = 0.0024876 k( 305) = ( 0.2661290 0.2661290 0.5000000), wk = 0.0024876 k( 306) = ( 0.2580645 0.2580645 0.5000000), wk = 0.0024876 k( 307) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0024876 k( 308) = ( 0.2419355 0.2419355 0.5000000), wk = 0.0024876 k( 309) = ( 0.2338710 0.2338710 0.5000000), wk = 0.0024876 k( 310) = ( 0.2258064 0.2258064 0.5000000), wk = 0.0024876 k( 311) = ( 0.2177419 0.2177419 0.5000000), wk = 0.0024876 k( 312) = ( 0.2096774 0.2096774 0.5000000), wk = 0.0024876 k( 313) = ( 0.2016129 0.2016129 0.5000000), wk = 0.0024876 k( 314) = ( 0.1935484 0.1935484 0.5000000), wk = 0.0024876 k( 315) = ( 0.1854839 0.1854839 0.5000000), wk = 0.0024876 k( 316) = ( 0.1774194 0.1774194 0.5000000), wk = 0.0024876 k( 317) = ( 0.1693548 0.1693548 0.5000000), wk = 0.0024876 k( 318) = ( 0.1612903 0.1612903 0.5000000), wk = 0.0024876 k( 319) = ( 0.1532258 0.1532258 0.5000000), wk = 0.0024876 k( 320) = ( 0.1451613 0.1451613 0.5000000), wk = 0.0024876 k( 321) = ( 0.1370968 0.1370968 0.5000000), wk = 0.0024876 k( 322) = ( 0.1290323 0.1290323 0.5000000), wk = 0.0024876 k( 323) = ( 0.1209677 0.1209677 0.5000000), wk = 0.0024876 k( 324) = ( 0.1129032 0.1129032 0.5000000), wk = 0.0024876 k( 325) = ( 0.1048387 0.1048387 0.5000000), wk = 0.0024876 k( 326) = ( 0.0967742 0.0967742 0.5000000), wk = 0.0024876 k( 327) = ( 0.0887097 0.0887097 0.5000000), wk = 0.0024876 k( 328) = ( 0.0806452 0.0806452 0.5000000), wk = 0.0024876 k( 329) = ( 0.0725806 0.0725806 0.5000000), wk = 0.0024876 k( 330) = ( 0.0645161 0.0645161 0.5000000), wk = 0.0024876 k( 331) = ( 0.0564516 0.0564516 0.5000000), wk = 0.0024876 k( 332) = ( 0.0483871 0.0483871 0.5000000), wk = 0.0024876 k( 333) = ( 0.0403226 0.0403226 0.5000000), wk = 0.0024876 k( 334) = ( 0.0322581 0.0322581 0.5000000), wk = 0.0024876 k( 335) = ( 0.0241936 0.0241936 0.5000000), wk = 0.0024876 k( 336) = ( 0.0161290 0.0161290 0.5000000), wk = 0.0024876 k( 337) = ( 0.0080645 0.0080645 0.5000000), wk = 0.0024876 k( 338) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024876 k( 339) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0024876 k( 340) = ( 0.0000000 0.5000000 0.0161290), wk = 0.0024876 k( 341) = ( 0.0000000 0.5000000 0.0322581), wk = 0.0024876 k( 342) = ( 0.0000000 0.5000000 0.0483871), wk = 0.0024876 k( 343) = ( 0.0000000 0.5000000 0.0645161), wk = 0.0024876 k( 344) = ( 0.0000000 0.5000000 0.0806452), wk = 0.0024876 k( 345) = ( 0.0000000 0.5000000 0.0967742), wk = 0.0024876 k( 346) = ( 0.0000000 0.5000000 0.1129032), wk = 0.0024876 k( 347) = ( 0.0000000 0.5000000 0.1290323), wk = 0.0024876 k( 348) = ( 0.0000000 0.5000000 0.1451613), wk = 0.0024876 k( 349) = ( 0.0000000 0.5000000 0.1612903), wk = 0.0024876 k( 350) = ( 0.0000000 0.5000000 0.1774194), wk = 0.0024876 k( 351) = ( 0.0000000 0.5000000 0.1935484), wk = 0.0024876 k( 352) = ( 0.0000000 0.5000000 0.2096774), wk = 0.0024876 k( 353) = ( 0.0000000 0.5000000 0.2258065), wk = 0.0024876 k( 354) = ( 0.0000000 0.5000000 0.2419355), wk = 0.0024876 k( 355) = ( 0.0000000 0.5000000 0.2580645), wk = 0.0024876 k( 356) = ( 0.0000000 0.5000000 0.2741936), wk = 0.0024876 k( 357) = ( 0.0000000 0.5000000 0.2903226), wk = 0.0024876 k( 358) = ( 0.0000000 0.5000000 0.3064516), wk = 0.0024876 k( 359) = ( 0.0000000 0.5000000 0.3225807), wk = 0.0024876 k( 360) = ( 0.0000000 0.5000000 0.3387097), wk = 0.0024876 k( 361) = ( 0.0000000 0.5000000 0.3548387), wk = 0.0024876 k( 362) = ( 0.0000000 0.5000000 0.3709677), wk = 0.0024876 k( 363) = ( 0.0000000 0.5000000 0.3870968), wk = 0.0024876 k( 364) = ( 0.0000000 0.5000000 0.4032258), wk = 0.0024876 k( 365) = ( 0.0000000 0.5000000 0.4193548), wk = 0.0024876 k( 366) = ( 0.0000000 0.5000000 0.4354839), wk = 0.0024876 k( 367) = ( 0.0000000 0.5000000 0.4516129), wk = 0.0024876 k( 368) = ( 0.0000000 0.5000000 0.4677419), wk = 0.0024876 k( 369) = ( 0.0000000 0.5000000 0.4838710), wk = 0.0024876 k( 370) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0024876 k( 371) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0024876 k( 372) = ( 0.5000000 0.5000000 0.0161290), wk = 0.0024876 k( 373) = ( 0.5000000 0.5000000 0.0322581), wk = 0.0024876 k( 374) = ( 0.5000000 0.5000000 0.0483871), wk = 0.0024876 k( 375) = ( 0.5000000 0.5000000 0.0645161), wk = 0.0024876 k( 376) = ( 0.5000000 0.5000000 0.0806452), wk = 0.0024876 k( 377) = ( 0.5000000 0.5000000 0.0967742), wk = 0.0024876 k( 378) = ( 0.5000000 0.5000000 0.1129032), wk = 0.0024876 k( 379) = ( 0.5000000 0.5000000 0.1290323), wk = 0.0024876 k( 380) = ( 0.5000000 0.5000000 0.1451613), wk = 0.0024876 k( 381) = ( 0.5000000 0.5000000 0.1612903), wk = 0.0024876 k( 382) = ( 0.5000000 0.5000000 0.1774194), wk = 0.0024876 k( 383) = ( 0.5000000 0.5000000 0.1935484), wk = 0.0024876 k( 384) = ( 0.5000000 0.5000000 0.2096774), wk = 0.0024876 k( 385) = ( 0.5000000 0.5000000 0.2258064), wk = 0.0024876 k( 386) = ( 0.5000000 0.5000000 0.2419355), wk = 0.0024876 k( 387) = ( 0.5000000 0.5000000 0.2580645), wk = 0.0024876 k( 388) = ( 0.5000000 0.5000000 0.2741936), wk = 0.0024876 k( 389) = ( 0.5000000 0.5000000 0.2903226), wk = 0.0024876 k( 390) = ( 0.5000000 0.5000000 0.3064516), wk = 0.0024876 k( 391) = ( 0.5000000 0.5000000 0.3225807), wk = 0.0024876 k( 392) = ( 0.5000000 0.5000000 0.3387097), wk = 0.0024876 k( 393) = ( 0.5000000 0.5000000 0.3548387), wk = 0.0024876 k( 394) = ( 0.5000000 0.5000000 0.3709677), wk = 0.0024876 k( 395) = ( 0.5000000 0.5000000 0.3870968), wk = 0.0024876 k( 396) = ( 0.5000000 0.5000000 0.4032258), wk = 0.0024876 k( 397) = ( 0.5000000 0.5000000 0.4193548), wk = 0.0024876 k( 398) = ( 0.5000000 0.5000000 0.4354839), wk = 0.0024876 k( 399) = ( 0.5000000 0.5000000 0.4516129), wk = 0.0024876 k( 400) = ( 0.5000000 0.5000000 0.4677419), wk = 0.0024876 k( 401) = ( 0.5000000 0.5000000 0.4838710), wk = 0.0024876 k( 402) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024876 Dense grid: 45265 G-vectors FFT dimensions: ( 40, 40, 60) Smooth grid: 21897 G-vectors FFT dimensions: ( 32, 32, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 168, 40) NL pseudopotentials 0.11 Mb ( 84, 88) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1262) G-vector shells 0.00 Mb ( 632) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 168, 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 1.0 secs Computing kpt #: 2 total cpu time spent up to now is 1.2 secs Computing kpt #: 3 total cpu time spent up to now is 1.5 secs Computing kpt #: 4 total cpu time spent up to now is 1.7 secs Computing kpt #: 5 total cpu time spent up to now is 2.0 secs Computing kpt #: 6 total cpu time spent up to now is 2.2 secs Computing kpt #: 7 total cpu time spent up to now is 2.5 secs Computing kpt #: 8 total cpu time spent up to now is 2.7 secs Computing kpt #: 9 total cpu time spent up to now is 3.0 secs Computing kpt #: 10 total cpu time spent up to now is 3.3 secs Computing kpt #: 11 total cpu time spent up to now is 3.5 secs Computing kpt #: 12 total cpu time spent up to now is 3.7 secs Computing kpt #: 13 total cpu time spent up to now is 4.0 secs Computing kpt #: 14 total cpu time spent up to now is 4.2 secs Computing kpt #: 15 total cpu time spent up to now is 4.5 secs Computing kpt #: 16 total cpu time spent up to now is 4.8 secs Computing kpt #: 17 total cpu time spent up to now is 5.0 secs Computing kpt #: 18 total cpu time spent up to now is 5.3 secs Computing kpt #: 19 total cpu time spent up to now is 5.5 secs Computing kpt #: 20 total cpu time spent up to now is 5.8 secs Computing kpt #: 21 total cpu time spent up to now is 6.0 secs Computing kpt #: 22 total cpu time spent up to now is 6.3 secs Computing kpt #: 23 total cpu time spent up to now is 6.5 secs Computing kpt #: 24 total cpu time spent up to now is 6.8 secs Computing kpt #: 25 total cpu time spent up to now is 7.0 secs Computing kpt #: 26 total cpu time spent up to now is 7.3 secs Computing kpt #: 27 total cpu time spent up to now is 7.6 secs Computing kpt #: 28 total cpu time spent up to now is 7.9 secs Computing kpt #: 29 total cpu time spent up to now is 8.1 secs Computing kpt #: 30 total cpu time spent up to now is 8.4 secs Computing kpt #: 31 total cpu time spent up to now is 8.6 secs Computing kpt #: 32 total cpu time spent up to now is 8.9 secs Computing kpt #: 33 total cpu time spent up to now is 9.2 secs Computing kpt #: 34 total cpu time spent up to now is 9.4 secs Computing kpt #: 35 total cpu time spent up to now is 9.7 secs Computing kpt #: 36 total cpu time spent up to now is 10.0 secs Computing kpt #: 37 total cpu time spent up to now is 10.2 secs Computing kpt #: 38 total cpu time spent up to now is 10.5 secs Computing kpt #: 39 total cpu time spent up to now is 10.7 secs Computing kpt #: 40 total cpu time spent up to now is 11.0 secs Computing kpt #: 41 total cpu time spent up to now is 11.2 secs Computing kpt #: 42 total cpu time spent up to now is 11.5 secs Computing kpt #: 43 total cpu time spent up to now is 11.8 secs Computing kpt #: 44 total cpu time spent up to now is 12.0 secs Computing kpt #: 45 total cpu time spent up to now is 12.3 secs Computing kpt #: 46 total cpu time spent up to now is 12.5 secs Computing kpt #: 47 total cpu time spent up to now is 12.8 secs Computing kpt #: 48 total cpu time spent up to now is 13.1 secs Computing kpt #: 49 total cpu time spent up to now is 13.3 secs Computing kpt #: 50 total cpu time spent up to now is 13.6 secs Computing kpt #: 51 total cpu time spent up to now is 13.9 secs Computing kpt #: 52 total cpu time spent up to now is 14.1 secs Computing kpt #: 53 total cpu time spent up to now is 14.4 secs Computing kpt #: 54 total cpu time spent up to now is 14.6 secs Computing kpt #: 55 total cpu time spent up to now is 14.9 secs Computing kpt #: 56 total cpu time spent up to now is 15.2 secs Computing kpt #: 57 total cpu time spent up to now is 15.4 secs Computing kpt #: 58 total cpu time spent up to now is 15.7 secs Computing kpt #: 59 total cpu time spent up to now is 15.9 secs Computing kpt #: 60 total cpu time spent up to now is 16.2 secs Computing kpt #: 61 total cpu time spent up to now is 16.5 secs Computing kpt #: 62 total cpu time spent up to now is 16.8 secs Computing kpt #: 63 total cpu time spent up to now is 17.1 secs Computing kpt #: 64 total cpu time spent up to now is 17.4 secs Computing kpt #: 65 total cpu time spent up to now is 17.7 secs Computing kpt #: 66 total cpu time spent up to now is 18.0 secs Computing kpt #: 67 total cpu time spent up to now is 18.2 secs Computing kpt #: 68 total cpu time spent up to now is 18.5 secs Computing kpt #: 69 total cpu time spent up to now is 18.8 secs Computing kpt #: 70 total cpu time spent up to now is 19.1 secs Computing kpt #: 71 total cpu time spent up to now is 19.4 secs Computing kpt #: 72 total cpu time spent up to now is 19.7 secs Computing kpt #: 73 total cpu time spent up to now is 20.0 secs Computing kpt #: 74 total cpu time spent up to now is 20.3 secs Computing kpt #: 75 total cpu time spent up to now is 20.6 secs Computing kpt #: 76 total cpu time spent up to now is 20.9 secs Computing kpt #: 77 total cpu time spent up to now is 21.2 secs Computing kpt #: 78 total cpu time spent up to now is 21.5 secs Computing kpt #: 79 total cpu time spent up to now is 21.8 secs Computing kpt #: 80 total cpu time spent up to now is 22.1 secs Computing kpt #: 81 total cpu time spent up to now is 22.4 secs Computing kpt #: 82 total cpu time spent up to now is 22.7 secs Computing kpt #: 83 total cpu time spent up to now is 23.0 secs Computing kpt #: 84 total cpu time spent up to now is 23.3 secs Computing kpt #: 85 total cpu time spent up to now is 23.6 secs Computing kpt #: 86 total cpu time spent up to now is 23.9 secs Computing kpt #: 87 total cpu time spent up to now is 24.2 secs Computing kpt #: 88 total cpu time spent up to now is 24.5 secs Computing kpt #: 89 total cpu time spent up to now is 24.8 secs Computing kpt #: 90 total cpu time spent up to now is 25.1 secs Computing kpt #: 91 total cpu time spent up to now is 25.3 secs Computing kpt #: 92 total cpu time spent up to now is 25.6 secs Computing kpt #: 93 total cpu time spent up to now is 25.9 secs Computing kpt #: 94 total cpu time spent up to now is 26.2 secs Computing kpt #: 95 total cpu time spent up to now is 26.5 secs Computing kpt #: 96 total cpu time spent up to now is 26.9 secs Computing kpt #: 97 total cpu time spent up to now is 27.2 secs Computing kpt #: 98 total cpu time spent up to now is 27.5 secs Computing kpt #: 99 total cpu time spent up to now is 27.7 secs Computing kpt #: 100 total cpu time spent up to now is 28.0 secs Computing kpt #: 101 total cpu time spent up to now is 28.3 secs Computing kpt #: 102 total cpu time spent up to now is 28.6 secs Computing kpt #: 103 total cpu time spent up to now is 28.9 secs Computing kpt #: 104 total cpu time spent up to now is 29.2 secs Computing kpt #: 105 total cpu time spent up to now is 29.5 secs Computing kpt #: 106 total cpu time spent up to now is 29.7 secs Computing kpt #: 107 total cpu time spent up to now is 30.0 secs Computing kpt #: 108 total cpu time spent up to now is 30.3 secs Computing kpt #: 109 total cpu time spent up to now is 30.6 secs Computing kpt #: 110 total cpu time spent up to now is 30.9 secs Computing kpt #: 111 total cpu time spent up to now is 31.2 secs Computing kpt #: 112 total cpu time spent up to now is 31.5 secs Computing kpt #: 113 total cpu time spent up to now is 31.7 secs Computing kpt #: 114 total cpu time spent up to now is 32.0 secs Computing kpt #: 115 total cpu time spent up to now is 32.3 secs Computing kpt #: 116 total cpu time spent up to now is 32.6 secs Computing kpt #: 117 total cpu time spent up to now is 32.8 secs Computing kpt #: 118 total cpu time spent up to now is 33.1 secs Computing kpt #: 119 total cpu time spent up to now is 33.3 secs Computing kpt #: 120 total cpu time spent up to now is 33.6 secs Computing kpt #: 121 total cpu time spent up to now is 33.8 secs Computing kpt #: 122 total cpu time spent up to now is 34.1 secs Computing kpt #: 123 total cpu time spent up to now is 34.3 secs Computing kpt #: 124 total cpu time spent up to now is 34.5 secs Computing kpt #: 125 total cpu time spent up to now is 34.8 secs Computing kpt #: 126 total cpu time spent up to now is 35.0 secs Computing kpt #: 127 total cpu time spent up to now is 35.2 secs Computing kpt #: 128 total cpu time spent up to now is 35.4 secs Computing kpt #: 129 total cpu time spent up to now is 35.7 secs Computing kpt #: 130 total cpu time spent up to now is 35.9 secs Computing kpt #: 131 total cpu time spent up to now is 36.1 secs Computing kpt #: 132 total cpu time spent up to now is 36.3 secs Computing kpt #: 133 total cpu time spent up to now is 36.6 secs Computing kpt #: 134 total cpu time spent up to now is 36.8 secs Computing kpt #: 135 total cpu time spent up to now is 37.1 secs Computing kpt #: 136 total cpu time spent up to now is 37.3 secs Computing kpt #: 137 total cpu time spent up to now is 37.6 secs Computing kpt #: 138 total cpu time spent up to now is 37.8 secs Computing kpt #: 139 total cpu time spent up to now is 38.1 secs Computing kpt #: 140 total cpu time spent up to now is 38.3 secs Computing kpt #: 141 total cpu time spent up to now is 38.6 secs Computing kpt #: 142 total cpu time spent up to now is 38.8 secs Computing kpt #: 143 total cpu time spent up to now is 39.1 secs Computing kpt #: 144 total cpu time spent up to now is 39.3 secs Computing kpt #: 145 total cpu time spent up to now is 39.5 secs Computing kpt #: 146 total cpu time spent up to now is 39.8 secs Computing kpt #: 147 total cpu time spent up to now is 40.0 secs Computing kpt #: 148 total cpu time spent up to now is 40.3 secs Computing kpt #: 149 total cpu time spent up to now is 40.5 secs Computing kpt #: 150 total cpu time spent up to now is 40.8 secs Computing kpt #: 151 total cpu time spent up to now is 41.0 secs Computing kpt #: 152 total cpu time spent up to now is 41.2 secs Computing kpt #: 153 total cpu time spent up to now is 41.5 secs Computing kpt #: 154 total cpu time spent up to now is 41.7 secs Computing kpt #: 155 total cpu time spent up to now is 42.0 secs Computing kpt #: 156 total cpu time spent up to now is 42.2 secs Computing kpt #: 157 total cpu time spent up to now is 42.5 secs Computing kpt #: 158 total cpu time spent up to now is 42.8 secs Computing kpt #: 159 total cpu time spent up to now is 43.1 secs Computing kpt #: 160 total cpu time spent up to now is 43.4 secs Computing kpt #: 161 total cpu time spent up to now is 43.7 secs Computing kpt #: 162 total cpu time spent up to now is 44.0 secs Computing kpt #: 163 total cpu time spent up to now is 44.3 secs Computing kpt #: 164 total cpu time spent up to now is 44.5 secs Computing kpt #: 165 total cpu time spent up to now is 44.8 secs Computing kpt #: 166 total cpu time spent up to now is 45.1 secs Computing kpt #: 167 total cpu time spent up to now is 45.4 secs Computing kpt #: 168 total cpu time spent up to now is 45.7 secs Computing kpt #: 169 total cpu time spent up to now is 45.9 secs Computing kpt #: 170 total cpu time spent up to now is 46.2 secs Computing kpt #: 171 total cpu time spent up to now is 46.5 secs Computing kpt #: 172 total cpu time spent up to now is 46.7 secs Computing kpt #: 173 total cpu time spent up to now is 47.0 secs Computing kpt #: 174 total cpu time spent up to now is 47.3 secs Computing kpt #: 175 total cpu time spent up to now is 47.5 secs Computing kpt #: 176 total cpu time spent up to now is 47.8 secs Computing kpt #: 177 total cpu time spent up to now is 48.0 secs Computing kpt #: 178 total cpu time spent up to now is 48.3 secs Computing kpt #: 179 total cpu time spent up to now is 48.5 secs Computing kpt #: 180 total cpu time spent up to now is 48.8 secs Computing kpt #: 181 total cpu time spent up to now is 49.0 secs Computing kpt #: 182 total cpu time spent up to now is 49.2 secs Computing kpt #: 183 total cpu time spent up to now is 49.4 secs Computing kpt #: 184 total cpu time spent up to now is 49.6 secs Computing kpt #: 185 total cpu time spent up to now is 49.8 secs Computing kpt #: 186 total cpu time spent up to now is 50.0 secs Computing kpt #: 187 total cpu time spent up to now is 50.2 secs Computing kpt #: 188 total cpu time spent up to now is 50.4 secs Computing kpt #: 189 total cpu time spent up to now is 50.7 secs Computing kpt #: 190 total cpu time spent up to now is 50.9 secs Computing kpt #: 191 total cpu time spent up to now is 51.1 secs Computing kpt #: 192 total cpu time spent up to now is 51.3 secs Computing kpt #: 193 total cpu time spent up to now is 51.5 secs Computing kpt #: 194 total cpu time spent up to now is 51.8 secs Computing kpt #: 195 total cpu time spent up to now is 52.0 secs Computing kpt #: 196 total cpu time spent up to now is 52.3 secs Computing kpt #: 197 total cpu time spent up to now is 52.5 secs Computing kpt #: 198 total cpu time spent up to now is 52.8 secs Computing kpt #: 199 total cpu time spent up to now is 53.0 secs Computing kpt #: 200 total cpu time spent up to now is 53.3 secs Computing kpt #: 201 total cpu time spent up to now is 53.6 secs Computing kpt #: 202 total cpu time spent up to now is 53.8 secs Computing kpt #: 203 total cpu time spent up to now is 54.1 secs Computing kpt #: 204 total cpu time spent up to now is 54.3 secs Computing kpt #: 205 total cpu time spent up to now is 54.6 secs Computing kpt #: 206 total cpu time spent up to now is 54.8 secs Computing kpt #: 207 total cpu time spent up to now is 55.1 secs Computing kpt #: 208 total cpu time spent up to now is 55.4 secs Computing kpt #: 209 total cpu time spent up to now is 55.7 secs Computing kpt #: 210 total cpu time spent up to now is 55.9 secs Computing kpt #: 211 total cpu time spent up to now is 56.2 secs Computing kpt #: 212 total cpu time spent up to now is 56.5 secs Computing kpt #: 213 total cpu time spent up to now is 56.7 secs Computing kpt #: 214 total cpu time spent up to now is 57.0 secs Computing kpt #: 215 total cpu time spent up to now is 57.3 secs Computing kpt #: 216 total cpu time spent up to now is 57.5 secs Computing kpt #: 217 total cpu time spent up to now is 57.8 secs Computing kpt #: 218 total cpu time spent up to now is 58.1 secs Computing kpt #: 219 total cpu time spent up to now is 58.4 secs Computing kpt #: 220 total cpu time spent up to now is 58.6 secs Computing kpt #: 221 total cpu time spent up to now is 58.9 secs Computing kpt #: 222 total cpu time spent up to now is 59.2 secs Computing kpt #: 223 total cpu time spent up to now is 59.4 secs Computing kpt #: 224 total cpu time spent up to now is 59.7 secs Computing kpt #: 225 total cpu time spent up to now is 60.0 secs Computing kpt #: 226 total cpu time spent up to now is 60.2 secs Computing kpt #: 227 total cpu time spent up to now is 60.5 secs Computing kpt #: 228 total cpu time spent up to now is 60.7 secs Computing kpt #: 229 total cpu time spent up to now is 61.0 secs Computing kpt #: 230 total cpu time spent up to now is 61.3 secs Computing kpt #: 231 total cpu time spent up to now is 61.5 secs Computing kpt #: 232 total cpu time spent up to now is 61.8 secs Computing kpt #: 233 total cpu time spent up to now is 62.0 secs Computing kpt #: 234 total cpu time spent up to now is 62.3 secs Computing kpt #: 235 total cpu time spent up to now is 62.5 secs Computing kpt #: 236 total cpu time spent up to now is 62.8 secs Computing kpt #: 237 total cpu time spent up to now is 63.1 secs Computing kpt #: 238 total cpu time spent up to now is 63.3 secs Computing kpt #: 239 total cpu time spent up to now is 63.6 secs Computing kpt #: 240 total cpu time spent up to now is 63.9 secs Computing kpt #: 241 total cpu time spent up to now is 64.1 secs Computing kpt #: 242 total cpu time spent up to now is 64.4 secs Computing kpt #: 243 total cpu time spent up to now is 64.7 secs Computing kpt #: 244 total cpu time spent up to now is 64.9 secs Computing kpt #: 245 total cpu time spent up to now is 65.2 secs Computing kpt #: 246 total cpu time spent up to now is 65.5 secs Computing kpt #: 247 total cpu time spent up to now is 65.8 secs Computing kpt #: 248 total cpu time spent up to now is 66.1 secs Computing kpt #: 249 total cpu time spent up to now is 66.4 secs Computing kpt #: 250 total cpu time spent up to now is 66.6 secs Computing kpt #: 251 total cpu time spent up to now is 66.9 secs Computing kpt #: 252 total cpu time spent up to now is 67.1 secs Computing kpt #: 253 total cpu time spent up to now is 67.4 secs Computing kpt #: 254 total cpu time spent up to now is 67.7 secs Computing kpt #: 255 total cpu time spent up to now is 68.0 secs Computing kpt #: 256 total cpu time spent up to now is 68.2 secs Computing kpt #: 257 total cpu time spent up to now is 68.5 secs Computing kpt #: 258 total cpu time spent up to now is 68.8 secs Computing kpt #: 259 total cpu time spent up to now is 69.1 secs Computing kpt #: 260 total cpu time spent up to now is 69.5 secs Computing kpt #: 261 total cpu time spent up to now is 69.8 secs Computing kpt #: 262 total cpu time spent up to now is 70.0 secs Computing kpt #: 263 total cpu time spent up to now is 70.3 secs Computing kpt #: 264 total cpu time spent up to now is 70.6 secs Computing kpt #: 265 total cpu time spent up to now is 70.9 secs Computing kpt #: 266 total cpu time spent up to now is 71.2 secs Computing kpt #: 267 total cpu time spent up to now is 71.5 secs Computing kpt #: 268 total cpu time spent up to now is 71.8 secs Computing kpt #: 269 total cpu time spent up to now is 72.1 secs Computing kpt #: 270 total cpu time spent up to now is 72.4 secs Computing kpt #: 271 total cpu time spent up to now is 72.7 secs Computing kpt #: 272 total cpu time spent up to now is 73.0 secs Computing kpt #: 273 total cpu time spent up to now is 73.3 secs Computing kpt #: 274 total cpu time spent up to now is 73.6 secs Computing kpt #: 275 total cpu time spent up to now is 73.8 secs Computing kpt #: 276 total cpu time spent up to now is 74.2 secs Computing kpt #: 277 total cpu time spent up to now is 74.5 secs Computing kpt #: 278 total cpu time spent up to now is 74.8 secs Computing kpt #: 279 total cpu time spent up to now is 75.1 secs Computing kpt #: 280 total cpu time spent up to now is 75.4 secs Computing kpt #: 281 total cpu time spent up to now is 75.7 secs Computing kpt #: 282 total cpu time spent up to now is 76.0 secs Computing kpt #: 283 total cpu time spent up to now is 76.3 secs Computing kpt #: 284 total cpu time spent up to now is 76.6 secs Computing kpt #: 285 total cpu time spent up to now is 76.9 secs Computing kpt #: 286 total cpu time spent up to now is 77.2 secs Computing kpt #: 287 total cpu time spent up to now is 77.5 secs Computing kpt #: 288 total cpu time spent up to now is 77.8 secs Computing kpt #: 289 total cpu time spent up to now is 78.0 secs Computing kpt #: 290 total cpu time spent up to now is 78.3 secs Computing kpt #: 291 total cpu time spent up to now is 78.6 secs Computing kpt #: 292 total cpu time spent up to now is 78.9 secs Computing kpt #: 293 total cpu time spent up to now is 79.1 secs Computing kpt #: 294 total cpu time spent up to now is 79.4 secs Computing kpt #: 295 total cpu time spent up to now is 79.7 secs Computing kpt #: 296 total cpu time spent up to now is 80.0 secs Computing kpt #: 297 total cpu time spent up to now is 80.3 secs Computing kpt #: 298 total cpu time spent up to now is 80.5 secs Computing kpt #: 299 total cpu time spent up to now is 80.8 secs Computing kpt #: 300 total cpu time spent up to now is 81.1 secs Computing kpt #: 301 total cpu time spent up to now is 81.4 secs Computing kpt #: 302 total cpu time spent up to now is 81.6 secs Computing kpt #: 303 total cpu time spent up to now is 81.9 secs Computing kpt #: 304 total cpu time spent up to now is 82.2 secs Computing kpt #: 305 total cpu time spent up to now is 82.5 secs Computing kpt #: 306 total cpu time spent up to now is 82.8 secs Computing kpt #: 307 total cpu time spent up to now is 83.0 secs Computing kpt #: 308 total cpu time spent up to now is 83.3 secs Computing kpt #: 309 total cpu time spent up to now is 83.6 secs Computing kpt #: 310 total cpu time spent up to now is 83.8 secs Computing kpt #: 311 total cpu time spent up to now is 84.1 secs Computing kpt #: 312 total cpu time spent up to now is 84.4 secs Computing kpt #: 313 total cpu time spent up to now is 84.6 secs Computing kpt #: 314 total cpu time spent up to now is 84.9 secs Computing kpt #: 315 total cpu time spent up to now is 85.1 secs Computing kpt #: 316 total cpu time spent up to now is 85.4 secs Computing kpt #: 317 total cpu time spent up to now is 85.7 secs Computing kpt #: 318 total cpu time spent up to now is 85.9 secs Computing kpt #: 319 total cpu time spent up to now is 86.2 secs Computing kpt #: 320 total cpu time spent up to now is 86.4 secs Computing kpt #: 321 total cpu time spent up to now is 86.7 secs Computing kpt #: 322 total cpu time spent up to now is 86.9 secs Computing kpt #: 323 total cpu time spent up to now is 87.2 secs Computing kpt #: 324 total cpu time spent up to now is 87.4 secs Computing kpt #: 325 total cpu time spent up to now is 87.7 secs Computing kpt #: 326 total cpu time spent up to now is 87.9 secs Computing kpt #: 327 total cpu time spent up to now is 88.2 secs Computing kpt #: 328 total cpu time spent up to now is 88.4 secs Computing kpt #: 329 total cpu time spent up to now is 88.6 secs Computing kpt #: 330 total cpu time spent up to now is 88.9 secs Computing kpt #: 331 total cpu time spent up to now is 89.1 secs Computing kpt #: 332 total cpu time spent up to now is 89.3 secs Computing kpt #: 333 total cpu time spent up to now is 89.5 secs Computing kpt #: 334 total cpu time spent up to now is 89.8 secs Computing kpt #: 335 total cpu time spent up to now is 90.0 secs Computing kpt #: 336 total cpu time spent up to now is 90.2 secs Computing kpt #: 337 total cpu time spent up to now is 90.4 secs Computing kpt #: 338 total cpu time spent up to now is 90.6 secs Computing kpt #: 339 total cpu time spent up to now is 90.9 secs Computing kpt #: 340 total cpu time spent up to now is 91.1 secs Computing kpt #: 341 total cpu time spent up to now is 91.4 secs Computing kpt #: 342 total cpu time spent up to now is 91.7 secs Computing kpt #: 343 total cpu time spent up to now is 91.9 secs Computing kpt #: 344 total cpu time spent up to now is 92.2 secs Computing kpt #: 345 total cpu time spent up to now is 92.5 secs Computing kpt #: 346 total cpu time spent up to now is 92.7 secs Computing kpt #: 347 total cpu time spent up to now is 93.0 secs Computing kpt #: 348 total cpu time spent up to now is 93.2 secs Computing kpt #: 349 total cpu time spent up to now is 93.5 secs Computing kpt #: 350 total cpu time spent up to now is 93.8 secs Computing kpt #: 351 total cpu time spent up to now is 94.0 secs Computing kpt #: 352 total cpu time spent up to now is 94.3 secs Computing kpt #: 353 total cpu time spent up to now is 94.5 secs Computing kpt #: 354 total cpu time spent up to now is 94.8 secs Computing kpt #: 355 total cpu time spent up to now is 95.0 secs Computing kpt #: 356 total cpu time spent up to now is 95.3 secs Computing kpt #: 357 total cpu time spent up to now is 95.5 secs Computing kpt #: 358 total cpu time spent up to now is 95.8 secs Computing kpt #: 359 total cpu time spent up to now is 96.1 secs Computing kpt #: 360 total cpu time spent up to now is 96.3 secs Computing kpt #: 361 total cpu time spent up to now is 96.6 secs Computing kpt #: 362 total cpu time spent up to now is 96.8 secs Computing kpt #: 363 total cpu time spent up to now is 97.1 secs Computing kpt #: 364 total cpu time spent up to now is 97.4 secs Computing kpt #: 365 total cpu time spent up to now is 97.6 secs Computing kpt #: 366 total cpu time spent up to now is 97.9 secs Computing kpt #: 367 total cpu time spent up to now is 98.1 secs Computing kpt #: 368 total cpu time spent up to now is 98.4 secs Computing kpt #: 369 total cpu time spent up to now is 98.7 secs Computing kpt #: 370 total cpu time spent up to now is 98.9 secs Computing kpt #: 371 total cpu time spent up to now is 99.2 secs Computing kpt #: 372 total cpu time spent up to now is 99.5 secs Computing kpt #: 373 total cpu time spent up to now is 99.8 secs Computing kpt #: 374 total cpu time spent up to now is 100.1 secs Computing kpt #: 375 total cpu time spent up to now is 100.4 secs Computing kpt #: 376 total cpu time spent up to now is 100.7 secs Computing kpt #: 377 total cpu time spent up to now is 101.0 secs Computing kpt #: 378 total cpu time spent up to now is 101.3 secs Computing kpt #: 379 total cpu time spent up to now is 101.6 secs Computing kpt #: 380 total cpu time spent up to now is 101.9 secs Computing kpt #: 381 total cpu time spent up to now is 102.2 secs Computing kpt #: 382 total cpu time spent up to now is 102.5 secs Computing kpt #: 383 total cpu time spent up to now is 102.8 secs Computing kpt #: 384 total cpu time spent up to now is 103.1 secs Computing kpt #: 385 total cpu time spent up to now is 103.4 secs Computing kpt #: 386 total cpu time spent up to now is 103.7 secs Computing kpt #: 387 total cpu time spent up to now is 104.0 secs Computing kpt #: 388 total cpu time spent up to now is 104.3 secs Computing kpt #: 389 total cpu time spent up to now is 104.6 secs Computing kpt #: 390 total cpu time spent up to now is 104.9 secs Computing kpt #: 391 total cpu time spent up to now is 105.2 secs Computing kpt #: 392 total cpu time spent up to now is 105.5 secs Computing kpt #: 393 total cpu time spent up to now is 105.8 secs Computing kpt #: 394 total cpu time spent up to now is 106.1 secs Computing kpt #: 395 total cpu time spent up to now is 106.4 secs Computing kpt #: 396 total cpu time spent up to now is 106.8 secs Computing kpt #: 397 total cpu time spent up to now is 107.1 secs Computing kpt #: 398 total cpu time spent up to now is 107.4 secs Computing kpt #: 399 total cpu time spent up to now is 107.7 secs Computing kpt #: 400 total cpu time spent up to now is 108.0 secs Computing kpt #: 401 total cpu time spent up to now is 108.3 secs Computing kpt #: 402 total cpu time spent up to now is 108.6 secs ethr = 3.13E-08, avg # of iterations = 20.5 total cpu time spent up to now is 108.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2759 PWs) bands (ev): -10.4019 -10.4019 -8.9961 -8.9961 -8.9590 -8.9590 -7.9261 -7.9261 2.3477 2.3477 2.6786 2.6786 2.8355 2.8355 2.8435 2.8435 4.7948 4.7948 4.8769 4.8769 6.0154 6.0154 6.0189 6.0189 6.8455 6.8455 7.3147 7.3147 7.3777 7.3777 7.3887 7.3887 11.0561 11.0561 11.6093 11.6093 12.2665 12.2665 12.3361 12.3361 k = 0.0000 0.0114-0.0000 ( 2759 PWs) bands (ev): -10.4010 -10.4010 -8.9961 -8.9961 -8.9589 -8.9589 -7.9268 -7.9268 2.3460 2.3460 2.6792 2.6792 2.8380 2.8380 2.8471 2.8471 4.7940 4.7940 4.8760 4.8760 6.0146 6.0146 6.0183 6.0183 6.8453 6.8453 7.3147 7.3147 7.3759 7.3759 7.3868 7.3868 11.0589 11.0589 11.6105 11.6105 12.2667 12.2667 12.3354 12.3354 k = 0.0000 0.0227-0.0000 ( 2755 PWs) bands (ev): -10.3985 -10.3985 -8.9959 -8.9959 -8.9587 -8.9587 -7.9290 -7.9290 2.3412 2.3412 2.6811 2.6811 2.8420 2.8420 2.8607 2.8607 4.7915 4.7915 4.8735 4.8735 6.0117 6.0117 6.0171 6.0171 6.8447 6.8447 7.3143 7.3143 7.3697 7.3697 7.3818 7.3818 11.0672 11.0672 11.6139 11.6139 12.2674 12.2674 12.3333 12.3333 k = 0.0000 0.0341-0.0000 ( 2751 PWs) bands (ev): -10.3942 -10.3942 -8.9956 -8.9956 -8.9584 -8.9584 -7.9325 -7.9325 2.3340 2.3340 2.6841 2.6841 2.8468 2.8468 2.8847 2.8847 4.7870 4.7870 4.8696 4.8696 6.0061 6.0061 6.0157 6.0157 6.8436 6.8436 7.3130 7.3130 7.3583 7.3583 7.3757 7.3757 11.0810 11.0810 11.6195 11.6195 12.2685 12.2685 12.3297 12.3297 k = 0.0000 0.0455-0.0000 ( 2749 PWs) bands (ev): -10.3883 -10.3883 -8.9952 -8.9952 -8.9580 -8.9580 -7.9374 -7.9374 2.3255 2.3255 2.6883 2.6883 2.8530 2.8530 2.9170 2.9170 4.7801 4.7801 4.8649 4.8649 5.9980 5.9980 6.0140 6.0140 6.8420 6.8420 7.3082 7.3082 7.3440 7.3440 7.3690 7.3690 11.1000 11.1000 11.6272 11.6272 12.2701 12.2701 12.3247 12.3247 k = 0.0000 0.0568-0.0000 ( 2755 PWs) bands (ev): -10.3807 -10.3807 -8.9947 -8.9947 -8.9574 -8.9574 -7.9437 -7.9437 2.3166 2.3166 2.6936 2.6936 2.8608 2.8608 2.9566 2.9566 4.7705 4.7705 4.8600 4.8600 5.9875 5.9875 6.0119 6.0119 6.8396 6.8396 7.2938 7.2938 7.3334 7.3334 7.3618 7.3618 11.1239 11.1239 11.6368 11.6368 12.2720 12.2720 12.3181 12.3181 k = 0.0000 0.0682-0.0000 ( 2759 PWs) bands (ev): -10.3715 -10.3715 -8.9941 -8.9941 -8.9567 -8.9567 -7.9513 -7.9513 2.3084 2.3084 2.7001 2.7001 2.8703 2.8703 3.0022 3.0022 4.7578 4.7578 4.8553 4.8553 5.9747 5.9747 6.0091 6.0091 6.8364 6.8364 7.2675 7.2675 7.3284 7.3284 7.3549 7.3549 11.1525 11.1525 11.6480 11.6480 12.2744 12.2744 12.3099 12.3099 k = 0.0000 0.0795-0.0000 ( 2757 PWs) bands (ev): -10.3607 -10.3607 -8.9935 -8.9935 -8.9558 -8.9558 -7.9602 -7.9602 2.3013 2.3013 2.7077 2.7077 2.8815 2.8815 3.0532 3.0532 4.7419 4.7419 4.8513 4.8513 5.9596 5.9596 6.0057 6.0057 6.8323 6.8323 7.2334 7.2334 7.3245 7.3245 7.3495 7.3495 11.1852 11.1852 11.6606 11.6606 12.2771 12.2771 12.3002 12.3002 k = 0.0000 0.0909-0.0000 ( 2753 PWs) bands (ev): -10.3482 -10.3482 -8.9928 -8.9928 -8.9548 -8.9548 -7.9704 -7.9704 2.2961 2.2961 2.7162 2.7162 2.8944 2.8944 3.1087 3.1087 4.7230 4.7230 4.8479 4.8479 5.9422 5.9422 6.0014 6.0014 6.8270 6.8270 7.1938 7.1938 7.3186 7.3186 7.3471 7.3471 11.2218 11.2218 11.6742 11.6742 12.2794 12.2794 12.2895 12.2895 k = 0.0000 0.1023-0.0000 ( 2749 PWs) bands (ev): -10.3342 -10.3342 -8.9922 -8.9922 -8.9536 -8.9536 -7.9818 -7.9818 2.2932 2.2932 2.7258 2.7258 2.9089 2.9089 3.1683 3.1683 4.7013 4.7013 4.8453 4.8453 5.9226 5.9226 5.9962 5.9962 6.8204 6.8204 7.1497 7.1497 7.3108 7.3108 7.3473 7.3473 11.2618 11.2618 11.6886 11.6886 12.2731 12.2731 12.2860 12.2860 k = 0.0000 0.1136-0.0000 ( 2749 PWs) bands (ev): -10.3187 -10.3187 -8.9916 -8.9916 -8.9523 -8.9523 -7.9944 -7.9944 2.2928 2.2928 2.7363 2.7363 2.9252 2.9252 3.2314 3.2314 4.6774 4.6774 4.8434 4.8434 5.9008 5.9008 5.9898 5.9898 6.8126 6.8126 7.1018 7.1018 7.3023 7.3023 7.3490 7.3490 11.3047 11.3047 11.7033 11.7033 12.2585 12.2585 12.2895 12.2895 k = 0.0000 0.1250-0.0000 ( 2749 PWs) bands (ev): -10.3017 -10.3017 -8.9911 -8.9911 -8.9508 -8.9508 -8.0081 -8.0081 2.2951 2.2951 2.7476 2.7476 2.9431 2.9431 3.2975 3.2975 4.6516 4.6516 4.8420 4.8420 5.8769 5.8769 5.9821 5.9821 6.8034 6.8034 7.0505 7.0505 7.2939 7.2939 7.3516 7.3516 11.3501 11.3501 11.7179 11.7179 12.2414 12.2414 12.2939 12.2939 k = 0.0000 0.1364-0.0000 ( 2749 PWs) bands (ev): -10.2833 -10.2833 -8.9907 -8.9907 -8.9492 -8.9492 -8.0229 -8.0229 2.3002 2.3002 2.7596 2.7596 2.9626 2.9626 3.3664 3.3664 4.6244 4.6244 4.8411 4.8411 5.8509 5.8509 5.9729 5.9729 6.7931 6.7931 6.9964 6.9964 7.2860 7.2860 7.3545 7.3545 11.3975 11.3975 11.7322 11.7322 12.2224 12.2224 12.2988 12.2988 k = 0.0000 0.1477-0.0000 ( 2743 PWs) bands (ev): -10.2635 -10.2635 -8.9905 -8.9905 -8.9473 -8.9473 -8.0387 -8.0387 2.3083 2.3083 2.7723 2.7723 2.9838 2.9838 3.4375 3.4375 4.5963 4.5963 4.8407 4.8407 5.8229 5.8229 5.9620 5.9620 6.7818 6.7818 6.9398 6.9398 7.2789 7.2789 7.3576 7.3576 11.4466 11.4466 11.7456 11.7456 12.2014 12.2014 12.3041 12.3041 k = 0.0000 0.1591-0.0000 ( 2743 PWs) bands (ev): -10.2423 -10.2423 -8.9904 -8.9904 -8.9453 -8.9453 -8.0555 -8.0555 2.3194 2.3194 2.7857 2.7857 3.0065 3.0065 3.5106 3.5106 4.5679 4.5679 4.8408 4.8408 5.7930 5.7930 5.9492 5.9492 6.7697 6.7697 6.8811 6.8811 7.2726 7.2726 7.3608 7.3608 11.4969 11.4969 11.7579 11.7579 12.1787 12.1787 12.3098 12.3098 k = 0.0000 0.1705-0.0000 ( 2737 PWs) bands (ev): -10.2198 -10.2198 -8.9906 -8.9906 -8.9431 -8.9431 -8.0731 -8.0731 2.3334 2.3334 2.7994 2.7994 3.0309 3.0309 3.5850 3.5850 4.5398 4.5398 4.8413 4.8413 5.7611 5.7611 5.9343 5.9343 6.7573 6.7573 6.8207 6.8207 7.2672 7.2672 7.3639 7.3639 11.5481 11.5481 11.7686 11.7686 12.1543 12.1543 12.3159 12.3159 k = 0.0000 0.1818-0.0000 ( 2737 PWs) bands (ev): -10.1961 -10.1961 -8.9911 -8.9911 -8.9407 -8.9407 -8.0916 -8.0916 2.3504 2.3504 2.8136 2.8136 3.0569 3.0569 3.6603 3.6603 4.5125 4.5125 4.8423 4.8423 5.7273 5.7273 5.9172 5.9172 6.7447 6.7447 6.7589 6.7589 7.2624 7.2624 7.3669 7.3669 11.5997 11.5997 11.7775 11.7775 12.1282 12.1282 12.3223 12.3223 k = 0.0000 0.1932-0.0000 ( 2741 PWs) bands (ev): -10.1713 -10.1713 -8.9919 -8.9919 -8.9381 -8.9381 -8.1108 -8.1108 2.3701 2.3701 2.8280 2.8280 3.0845 3.0845 3.7358 3.7358 4.4871 4.4871 4.8438 4.8438 5.6917 5.6917 5.8977 5.8977 6.6960 6.6960 6.7326 6.7326 7.2581 7.2581 7.3697 7.3697 11.6516 11.6516 11.7844 11.7844 12.1008 12.1008 12.3291 12.3291 k = 0.0000 0.2045-0.0000 ( 2743 PWs) bands (ev): -10.1454 -10.1454 -8.9932 -8.9932 -8.9352 -8.9352 -8.1308 -8.1308 2.3925 2.3925 2.8426 2.8426 3.1136 3.1136 3.8104 3.8104 4.4646 4.4646 4.8459 4.8459 5.6544 5.6544 5.8757 5.8757 6.6323 6.6323 6.7209 6.7209 7.2540 7.2540 7.3722 7.3722 11.7032 11.7032 11.7889 11.7889 12.0721 12.0721 12.3361 12.3361 k = 0.0000 0.2159-0.0000 ( 2747 PWs) bands (ev): -10.1184 -10.1184 -8.9949 -8.9949 -8.9321 -8.9321 -8.1513 -8.1513 2.4175 2.4175 2.8573 2.8573 3.1442 3.1442 3.8826 3.8826 4.4467 4.4467 4.8485 4.8485 5.6155 5.6155 5.8513 5.8513 6.5681 6.5681 6.7101 6.7101 7.2500 7.2500 7.3744 7.3744 11.7544 11.7544 11.7910 11.7910 12.0424 12.0424 12.3434 12.3434 k = 0.0000 0.2273-0.0000 ( 2743 PWs) bands (ev): -10.0904 -10.0904 -8.9971 -8.9971 -8.9287 -8.9287 -8.1724 -8.1724 2.4449 2.4449 2.8719 2.8719 3.1763 3.1763 3.9503 3.9503 4.4357 4.4357 4.8518 4.8518 5.5749 5.5749 5.8243 5.8243 6.5037 6.5037 6.7002 6.7002 7.2459 7.2459 7.3763 7.3763 11.7906 11.7906 11.8048 11.8048 12.0119 12.0119 12.3509 12.3509 k = 0.0000 0.2386-0.0000 ( 2739 PWs) bands (ev): -10.0616 -10.0616 -9.0000 -9.0000 -8.9249 -8.9249 -8.1939 -8.1939 2.4744 2.4744 2.8863 2.8863 3.2099 3.2099 4.0100 4.0100 4.4353 4.4353 4.8557 4.8557 5.5328 5.5328 5.7950 5.7950 6.4392 6.4392 6.6912 6.6912 7.2414 7.2414 7.3778 7.3778 11.7875 11.7875 11.8543 11.8543 11.9808 11.9808 12.3587 12.3587 k = 0.0000 0.2500-0.0000 ( 2743 PWs) bands (ev): -10.0319 -10.0319 -9.0036 -9.0036 -8.9207 -8.9207 -8.2159 -8.2159 2.5057 2.5057 2.9005 2.9005 3.2449 3.2449 4.0578 4.0578 4.4495 4.4495 4.8604 4.8604 5.4892 5.4892 5.7633 5.7633 6.3748 6.3748 6.6830 6.6830 7.2364 7.2364 7.3788 7.3788 11.7819 11.7819 11.9023 11.9023 11.9496 11.9496 12.3665 12.3665 k = 0.0000 0.2614-0.0000 ( 2747 PWs) bands (ev): -10.0016 -10.0016 -9.0080 -9.0080 -8.9161 -8.9161 -8.2382 -8.2382 2.5387 2.5387 2.9142 2.9142 3.2814 3.2814 4.0908 4.0908 4.4814 4.4814 4.8658 4.8658 5.4442 5.4442 5.7295 5.7295 6.3109 6.3109 6.6756 6.6756 7.2309 7.2309 7.3793 7.3793 11.7737 11.7737 11.9170 11.9170 11.9504 11.9504 12.3746 12.3746 k = 0.0000 0.2727-0.0000 ( 2747 PWs) bands (ev): -9.9705 -9.9705 -9.0132 -9.0132 -8.9111 -8.9111 -8.2608 -8.2608 2.5729 2.5729 2.9275 2.9275 3.3192 3.3192 4.1098 4.1098 4.5304 4.5304 4.8721 4.8721 5.3979 5.3979 5.6937 5.6937 6.2474 6.2474 6.6686 6.6686 7.2249 7.2249 7.3793 7.3793 11.7631 11.7631 11.8861 11.8861 11.9953 11.9953 12.3827 12.3827 k = 0.0000 0.2841-0.0000 ( 2751 PWs) bands (ev): -9.9389 -9.9389 -9.0192 -9.0192 -8.9056 -8.9056 -8.2836 -8.2836 2.6080 2.6080 2.9402 2.9402 3.3584 3.3584 4.1188 4.1188 4.5928 4.5928 4.8792 4.8792 5.3503 5.3503 5.6560 5.6560 6.1846 6.1846 6.6616 6.6616 7.2184 7.2184 7.3788 7.3788 11.7503 11.7503 11.8552 11.8552 12.0389 12.0389 12.3908 12.3908 k = 0.0000 0.2955-0.0000 ( 2747 PWs) bands (ev): -9.9068 -9.9068 -9.0262 -9.0262 -8.8996 -8.8996 -8.3065 -8.3065 2.6436 2.6436 2.9522 2.9522 3.3989 3.3989 4.1223 4.1223 4.6641 4.6641 4.8873 4.8873 5.3015 5.3015 5.6166 5.6166 6.1227 6.1227 6.6542 6.6542 7.2116 7.2116 7.3777 7.3777 11.7355 11.7355 11.8248 11.8248 12.0807 12.0807 12.3989 12.3989 k = 0.0000 0.3068-0.0000 ( 2747 PWs) bands (ev): -9.8743 -9.8743 -9.0342 -9.0342 -8.8930 -8.8930 -8.3295 -8.3295 2.6794 2.6794 2.9635 2.9635 3.4408 3.4408 4.1239 4.1239 4.7409 4.7409 4.8964 4.8964 5.2516 5.2516 5.5756 5.5756 6.0617 6.0617 6.6459 6.6459 7.2046 7.2046 7.3761 7.3761 11.7189 11.7189 11.7953 11.7953 12.1206 12.1206 12.4070 12.4070 k = 0.0000 0.3182-0.0000 ( 2743 PWs) bands (ev): -9.8415 -9.8415 -9.0432 -9.0432 -8.8859 -8.8859 -8.3525 -8.3525 2.7147 2.7147 2.9740 2.9740 3.4838 3.4838 4.1261 4.1261 4.8210 4.8210 4.9067 4.9067 5.2007 5.2007 5.5332 5.5332 6.0019 6.0019 6.6363 6.6363 7.1979 7.1979 7.3738 7.3738 11.7008 11.7008 11.7666 11.7666 12.1584 12.1584 12.4150 12.4150 k = 0.0000 0.3295-0.0000 ( 2736 PWs) bands (ev): -9.8084 -9.8084 -9.0532 -9.0532 -8.8782 -8.8782 -8.3755 -8.3755 2.7492 2.7492 2.9836 2.9836 3.5281 3.5281 4.1305 4.1305 4.9012 4.9012 4.9198 4.9198 5.1489 5.1489 5.4893 5.4893 5.9432 5.9432 6.6247 6.6247 7.1916 7.1916 7.3709 7.3709 11.6816 11.6816 11.7389 11.7389 12.1941 12.1941 12.4228 12.4228 k = 0.0000 0.3409-0.0000 ( 2736 PWs) bands (ev): -9.7751 -9.7751 -9.0644 -9.0644 -8.8700 -8.8700 -8.3984 -8.3984 2.7825 2.7825 2.9923 2.9923 3.5736 3.5736 4.1381 4.1381 4.9290 4.9290 4.9870 4.9870 5.0965 5.0965 5.4442 5.4442 5.8859 5.8859 6.6107 6.6107 7.1861 7.1861 7.3673 7.3673 11.6616 11.6616 11.7123 11.7123 12.2276 12.2276 12.4304 12.4304 k = 0.0000 0.3523-0.0000 ( 2738 PWs) bands (ev): -9.7418 -9.7418 -9.0766 -9.0766 -8.8611 -8.8611 -8.4211 -8.4211 2.8141 2.8141 3.0001 3.0001 3.6202 3.6202 4.1498 4.1498 4.9428 4.9428 5.0393 5.0393 5.0737 5.0737 5.3977 5.3977 5.8299 5.8299 6.5937 6.5937 7.1818 7.1818 7.3631 7.3631 11.6414 11.6414 11.6868 11.6868 12.2589 12.2589 12.4377 12.4377 k = 0.0000 0.3636-0.0000 ( 2742 PWs) bands (ev): -9.7085 -9.7085 -9.0900 -9.0900 -8.8516 -8.8516 -8.4437 -8.4437 2.8437 2.8437 3.0069 3.0069 3.6679 3.6679 4.1660 4.1660 4.9574 4.9574 4.9873 4.9873 5.1547 5.1547 5.3500 5.3500 5.7754 5.7754 6.5733 6.5733 7.1790 7.1790 7.3583 7.3583 11.6212 11.6212 11.6623 11.6623 12.2879 12.2879 12.4446 12.4446 k = 0.0000 0.3750-0.0000 ( 2738 PWs) bands (ev): -9.6753 -9.6753 -9.1046 -9.1046 -8.8415 -8.8415 -8.4661 -8.4661 2.8710 2.8710 3.0128 3.0128 3.7166 3.7166 4.1871 4.1871 4.9319 4.9319 4.9739 4.9739 5.2369 5.2369 5.3012 5.3012 5.7224 5.7224 6.5493 6.5493 7.1778 7.1778 7.3528 7.3528 11.6015 11.6015 11.6389 11.6389 12.3147 12.3147 12.4511 12.4511 k = 0.0000 0.3864-0.0000 ( 2728 PWs) bands (ev): -9.6423 -9.6423 -9.1203 -9.1203 -8.8307 -8.8307 -8.4882 -8.4882 2.8958 2.8958 3.0178 3.0178 3.7664 3.7664 4.2132 4.2132 4.8764 4.8764 4.9911 4.9911 5.2502 5.2502 5.3194 5.3194 5.6710 5.6710 6.5214 6.5214 7.1784 7.1784 7.3466 7.3466 11.5825 11.5825 11.6167 11.6167 12.3393 12.3393 12.4572 12.4572 k = 0.0000 0.3977-0.0000 ( 2722 PWs) bands (ev): -9.6095 -9.6095 -9.1371 -9.1371 -8.8193 -8.8193 -8.5100 -8.5100 2.9180 2.9180 3.0219 3.0219 3.8171 3.8171 4.2442 4.2442 4.8203 4.8203 5.0096 5.0096 5.1990 5.1990 5.3997 5.3997 5.6214 5.6214 6.4896 6.4896 7.1808 7.1808 7.3399 7.3399 11.5647 11.5647 11.5957 11.5957 12.3616 12.3616 12.4626 12.4626 k = 0.0000 0.4091-0.0000 ( 2722 PWs) bands (ev): -9.5771 -9.5771 -9.1551 -9.1551 -8.8072 -8.8072 -8.5315 -8.5315 2.9376 2.9376 3.0250 3.0250 3.8686 3.8686 4.2800 4.2800 4.7638 4.7638 5.0291 5.0291 5.1468 5.1468 5.4783 5.4783 5.5739 5.5739 6.4540 6.4540 7.1849 7.1849 7.3325 7.3325 11.5483 11.5483 11.5762 11.5762 12.3817 12.3817 12.4674 12.4674 k = 0.0000 0.4205-0.0000 ( 2716 PWs) bands (ev): -9.5451 -9.5451 -9.1742 -9.1742 -8.7945 -8.7945 -8.5526 -8.5526 2.9547 2.9547 3.0273 3.0273 3.9210 3.9210 4.3203 4.3203 4.7069 4.7069 5.0479 5.0479 5.0955 5.0955 5.5227 5.5227 5.5609 5.5609 6.4145 6.4145 7.1905 7.1905 7.3245 7.3245 11.5334 11.5334 11.5581 11.5581 12.3997 12.3997 12.4715 12.4715 k = 0.0000 0.4318-0.0000 ( 2716 PWs) bands (ev): -9.5135 -9.5135 -9.1945 -9.1945 -8.7811 -8.7811 -8.5733 -8.5733 2.9695 2.9695 3.0287 3.0287 3.9742 3.9742 4.3647 4.3647 4.6497 4.6497 5.0311 5.0311 5.0801 5.0801 5.4805 5.4805 5.6344 5.6344 6.3715 6.3715 7.1975 7.1975 7.3159 7.3159 11.5204 11.5204 11.5418 11.5418 12.4157 12.4157 12.4747 12.4747 k = 0.0000 0.4432-0.0000 ( 2726 PWs) bands (ev): -9.4825 -9.4825 -9.2158 -9.2158 -8.7671 -8.7671 -8.5935 -8.5935 2.9820 2.9820 3.0293 3.0293 4.0281 4.0281 4.4126 4.4126 4.5924 4.5924 4.9775 4.9775 5.1020 5.1020 5.4377 5.4377 5.7084 5.7084 6.3251 6.3251 7.2056 7.2056 7.3069 7.3069 11.5093 11.5093 11.5274 11.5274 12.4296 12.4296 12.4771 12.4771 k = 0.0000 0.4545-0.0000 ( 2724 PWs) bands (ev): -9.4522 -9.4522 -9.2382 -9.2382 -8.7524 -8.7524 -8.6133 -8.6133 2.9926 2.9926 3.0291 3.0291 4.0827 4.0827 4.4636 4.4636 4.5350 4.5350 4.9209 4.9209 5.1276 5.1276 5.3965 5.3965 5.7806 5.7806 6.2754 6.2754 7.2147 7.2147 7.2973 7.2973 11.5003 11.5003 11.5150 11.5150 12.4416 12.4416 12.4784 12.4784 k = 0.0000 0.4659-0.0000 ( 2722 PWs) bands (ev): -9.4225 -9.4225 -9.2617 -9.2617 -8.7371 -8.7371 -8.6327 -8.6327 3.0015 3.0015 3.0281 3.0281 4.1379 4.1379 4.4776 4.4776 4.5171 4.5171 4.8631 4.8631 5.1552 5.1552 5.3569 5.3569 5.8508 5.8508 6.2228 6.2228 7.2244 7.2244 7.2874 7.2874 11.4937 11.4937 11.5047 11.5048 12.4517 12.4517 12.4787 12.4787 k = 0.0000 0.4773-0.0000 ( 2726 PWs) bands (ev): -9.3935 -9.3935 -9.2862 -9.2862 -8.7212 -8.7212 -8.6515 -8.6515 3.0088 3.0088 3.0262 3.0262 4.1936 4.1936 4.4203 4.4203 4.5726 4.5726 4.8047 4.8047 5.1846 5.1846 5.3190 5.3190 5.9188 5.9188 6.1672 6.1672 7.2347 7.2347 7.2771 7.2771 11.4894 11.4894 11.4968 11.4968 12.4601 12.4601 12.4777 12.4777 k = 0.0000 0.4886-0.0000 ( 2728 PWs) bands (ev): -9.3654 -9.3654 -9.3116 -9.3116 -8.7046 -8.7046 -8.6698 -8.6698 3.0148 3.0148 3.0234 3.0234 4.2498 4.2498 4.3632 4.3632 4.6296 4.6296 4.7461 4.7461 5.2156 5.2156 5.2828 5.2828 5.9846 5.9846 6.1089 6.1089 7.2452 7.2452 7.2666 7.2666 11.4875 11.4875 11.4912 11.4912 12.4668 12.4668 12.4755 12.4755 k = 0.0000 0.5000-0.0000 ( 2732 PWs) bands (ev): -9.3381 -9.3381 -9.3381 -9.3381 -8.6875 -8.6875 -8.6875 -8.6875 3.0196 3.0196 3.0196 3.0196 4.3063 4.3063 4.3063 4.3063 4.6876 4.6876 4.6876 4.6876 5.2484 5.2484 5.2484 5.2484 6.0480 6.0480 6.0480 6.0480 7.2559 7.2559 7.2559 7.2559 11.4881 11.4881 11.4881 11.4881 12.4719 12.4719 12.4719 12.4719 k = 0.0000 0.5000-0.0000 ( 2732 PWs) bands (ev): -9.3381 -9.3381 -9.3381 -9.3381 -8.6875 -8.6875 -8.6875 -8.6875 3.0196 3.0196 3.0196 3.0196 4.3063 4.3063 4.3063 4.3063 4.6876 4.6876 4.6876 4.6876 5.2484 5.2484 5.2484 5.2484 6.0480 6.0480 6.0480 6.0480 7.2559 7.2559 7.2559 7.2559 11.4881 11.4881 11.4881 11.4881 12.4719 12.4719 12.4719 12.4719 k = 0.0114 0.5000-0.0000 ( 2724 PWs) bands (ev): -9.3378 -9.3378 -9.3372 -9.3372 -8.6880 -8.6880 -8.6875 -8.6875 3.0202 3.0202 3.0208 3.0208 4.3047 4.3047 4.3073 4.3073 4.6745 4.6745 4.6804 4.6804 5.2522 5.2522 5.2611 5.2611 6.0488 6.0488 6.0526 6.0526 7.2550 7.2550 7.2561 7.2561 11.4894 11.4894 11.4895 11.4895 12.4706 12.4706 12.4717 12.4717 k = 0.0227 0.5000-0.0000 ( 2720 PWs) bands (ev): -9.3363 -9.3363 -9.3351 -9.3351 -8.6890 -8.6890 -8.6881 -8.6881 3.0226 3.0226 3.0238 3.0238 4.3024 4.3024 4.3075 4.3075 4.6438 4.6438 4.6543 4.6543 5.2714 5.2714 5.2880 5.2880 6.0550 6.0550 6.0625 6.0625 7.2535 7.2535 7.2557 7.2557 11.4933 11.4933 11.4935 11.4935 12.4679 12.4679 12.4702 12.4702 k = 0.0341 0.5000-0.0000 ( 2720 PWs) bands (ev): -9.3336 -9.3336 -9.3319 -9.3319 -8.6905 -8.6905 -8.6892 -8.6892 3.0267 3.0267 3.0284 3.0284 4.2990 4.2990 4.3067 4.3067 4.5999 4.5999 4.6137 4.6137 5.3022 5.3022 5.3247 5.3247 6.0665 6.0665 6.0775 6.0775 7.2513 7.2513 7.2547 7.2547 11.4998 11.4998 11.5001 11.5001 12.4638 12.4638 12.4672 12.4672 k = 0.0455 0.5000-0.0000 ( 2728 PWs) bands (ev): -9.3298 -9.3298 -9.3276 -9.3276 -8.6926 -8.6926 -8.6908 -8.6908 3.0324 3.0324 3.0347 3.0347 4.2938 4.2938 4.3040 4.3040 4.5481 4.5481 4.5638 4.5638 5.3403 5.3403 5.3672 5.3672 6.0833 6.0833 6.0975 6.0975 7.2484 7.2484 7.2529 7.2529 11.5088 11.5088 11.5091 11.5091 12.4584 12.4584 12.4629 12.4629 k = 0.0568 0.5000-0.0000 ( 2728 PWs) bands (ev): -9.3249 -9.3249 -9.3221 -9.3221 -8.6952 -8.6952 -8.6930 -8.6930 3.0398 3.0398 3.0425 3.0425 4.2853 4.2853 4.2975 4.2975 4.4935 4.4935 4.5099 4.5099 5.3823 5.3823 5.4124 5.4124 6.1051 6.1051 6.1222 6.1222 7.2449 7.2449 7.2504 7.2504 11.5203 11.5203 11.5207 11.5207 12.4517 12.4517 12.4572 12.4572 k = 0.0682 0.5000-0.0000 ( 2736 PWs) bands (ev): -9.3188 -9.3188 -9.3155 -9.3155 -8.6982 -8.6982 -8.6956 -8.6956 3.0485 3.0485 3.0517 3.0517 4.2701 4.2701 4.2831 4.2831 4.4428 4.4428 4.4580 4.4580 5.4259 5.4259 5.4584 5.4584 6.1316 6.1316 6.1512 6.1512 7.2406 7.2406 7.2473 7.2473 11.5341 11.5341 11.5345 11.5345 12.4438 12.4438 12.4503 12.4503 k = 0.0795 0.5000-0.0000 ( 2732 PWs) bands (ev): -9.3116 -9.3116 -9.3078 -9.3078 -8.7017 -8.7017 -8.6987 -8.6987 3.0584 3.0584 3.0620 3.0620 4.2429 4.2429 4.2536 4.2536 4.4048 4.4048 4.4154 4.4154 5.4698 5.4698 5.5039 5.5039 6.1625 6.1625 6.1841 6.1841 7.2356 7.2356 7.2433 7.2433 11.5502 11.5502 11.5506 11.5506 12.4348 12.4348 12.4422 12.4422 k = 0.0909 0.5000-0.0000 ( 2736 PWs) bands (ev): -9.3034 -9.3034 -9.2991 -9.2991 -8.7057 -8.7057 -8.7024 -8.7024 3.0693 3.0693 3.0733 3.0733 4.2002 4.2002 4.2061 4.2061 4.3839 4.3839 4.3875 4.3875 5.5130 5.5130 5.5481 5.5481 6.1973 6.1973 6.2205 6.2205 7.2298 7.2298 7.2385 7.2385 11.5684 11.5684 11.5687 11.5687 12.4248 12.4248 12.4331 12.4331 k = 0.1023 0.5000-0.0000 ( 2730 PWs) bands (ev): -9.2942 -9.2942 -9.2894 -9.2894 -8.7101 -8.7101 -8.7064 -8.7064 3.0807 3.0807 3.0849 3.0849 4.1448 4.1448 4.1467 4.1467 4.3725 4.3725 4.3751 4.3751 5.5552 5.5552 5.5909 5.5909 6.2354 6.2354 6.2597 6.2597 7.2233 7.2233 7.2329 7.2329 11.5885 11.5885 11.5887 11.5887 12.4139 12.4139 12.4230 12.4230 k = 0.1136 0.5000-0.0000 ( 2734 PWs) bands (ev): -9.2840 -9.2840 -9.2787 -9.2787 -8.7150 -8.7150 -8.7109 -8.7109 3.0921 3.0921 3.0965 3.0965 4.0826 4.0826 4.0829 4.0829 4.3656 4.3656 4.3727 4.3727 5.5961 5.5961 5.6319 5.6319 6.2762 6.2762 6.3012 6.3012 7.2158 7.2158 7.2263 7.2263 11.6103 11.6103 11.6104 11.6104 12.4022 12.4022 12.4120 12.4120 k = 0.1250 0.5000-0.0000 ( 2734 PWs) bands (ev): -9.2729 -9.2729 -9.2672 -9.2672 -8.7202 -8.7202 -8.7158 -8.7158 3.1028 3.1028 3.1073 3.1073 4.0178 4.0178 4.0193 4.0193 4.3632 4.3632 4.3737 4.3737 5.6355 5.6355 5.6712 5.6712 6.3192 6.3192 6.3445 6.3445 7.2075 7.2075 7.2188 7.2188 11.6335 11.6335 11.6337 11.6337 12.3899 12.3899 12.4004 12.4004 k = 0.1364 0.5000-0.0000 ( 2734 PWs) bands (ev): -9.2609 -9.2609 -9.2547 -9.2547 -8.7257 -8.7257 -8.7211 -8.7211 3.1118 3.1118 3.1163 3.1163 3.9552 3.9552 3.9570 3.9570 4.3637 4.3637 4.3768 4.3768 5.6736 5.6736 5.7089 5.7089 6.3637 6.3637 6.3892 6.3892 7.1983 7.1983 7.2104 7.2104 11.6579 11.6579 11.6583 11.6583 12.3771 12.3771 12.3882 12.3882 k = 0.1477 0.5000-0.0000 ( 2730 PWs) bands (ev): -9.2481 -9.2481 -9.2415 -9.2415 -8.7316 -8.7316 -8.7268 -8.7268 3.1179 3.1179 3.1222 3.1222 3.8969 3.8969 3.8987 3.8987 4.3662 4.3662 4.3814 4.3814 5.7102 5.7102 5.7450 5.7450 6.4093 6.4093 6.4346 6.4346 7.1882 7.1882 7.2009 7.2009 11.6833 11.6833 11.6840 11.6840 12.3640 12.3640 12.3756 12.3756 k = 0.1591 0.5000-0.0000 ( 2734 PWs) bands (ev): -9.2345 -9.2345 -9.2276 -9.2276 -8.7378 -8.7378 -8.7327 -8.7327 3.1194 3.1194 3.1234 3.1234 3.8452 3.8452 3.8466 3.8466 4.3701 4.3701 4.3872 4.3872 5.7455 5.7455 5.7797 5.7797 6.4553 6.4553 6.4805 6.4805 7.1771 7.1771 7.1904 7.1904 11.7095 11.7095 11.7105 11.7105 12.3507 12.3507 12.3627 12.3627 k = 0.1705 0.5000-0.0000 ( 2744 PWs) bands (ev): -9.2203 -9.2203 -9.2130 -9.2130 -8.7443 -8.7443 -8.7390 -8.7390 3.1146 3.1146 3.1180 3.1180 3.8023 3.8023 3.8032 3.8032 4.3754 4.3754 4.3941 4.3941 5.7795 5.7795 5.8130 5.8130 6.5014 6.5014 6.5263 6.5263 7.1651 7.1651 7.1788 7.1788 11.7362 11.7362 11.7376 11.7376 12.3374 12.3374 12.3498 12.3498 k = 0.1818 0.5000-0.0000 ( 2732 PWs) bands (ev): -9.2054 -9.2054 -9.1978 -9.1978 -8.7509 -8.7509 -8.7455 -8.7455 3.1017 3.1017 3.1045 3.1045 3.7702 3.7702 3.7705 3.7705 4.3817 4.3817 4.4019 4.4019 5.8121 5.8121 5.8449 5.8449 6.5471 6.5471 6.5718 6.5718 7.1521 7.1521 7.1662 7.1662 11.7632 11.7632 11.7650 11.7650 12.3243 12.3243 12.3371 12.3371 k = 0.1932 0.5000-0.0000 ( 2728 PWs) bands (ev): -9.1899 -9.1899 -9.1820 -9.1820 -8.7578 -8.7578 -8.7523 -8.7523 3.0795 3.0795 3.0817 3.0817 3.7498 3.7498 3.7501 3.7501 4.3890 4.3890 4.4106 4.4106 5.8435 5.8435 5.8756 5.8756 6.5921 6.5921 6.6166 6.6166 7.1382 7.1382 7.1524 7.1524 11.7902 11.7902 11.7924 11.7924 12.3116 12.3116 12.3247 12.3247 k = 0.2045 0.5000-0.0000 ( 2740 PWs) bands (ev): -9.1740 -9.1740 -9.1659 -9.1659 -8.7648 -8.7648 -8.7593 -8.7593 3.0481 3.0481 3.0495 3.0495 3.7416 3.7416 3.7424 3.7424 4.3972 4.3972 4.4201 4.4201 5.8735 5.8735 5.9049 5.9049 6.6360 6.6360 6.6604 6.6604 7.1234 7.1234 7.1377 7.1377 11.8170 11.8170 11.8196 11.8196 12.2994 12.2994 12.3128 12.3128 k = 0.2159 0.5000-0.0000 ( 2740 PWs) bands (ev): -9.1577 -9.1577 -9.1494 -9.1494 -8.7719 -8.7719 -8.7664 -8.7664 3.0082 3.0082 3.0091 3.0091 3.7451 3.7451 3.7461 3.7461 4.4063 4.4063 4.4304 4.4304 5.9022 5.9022 5.9329 5.9329 6.6784 6.6784 6.7030 6.7030 7.1080 7.1080 7.1219 7.1219 11.8434 11.8434 11.8464 11.8464 12.2879 12.2879 12.3016 12.3016 k = 0.2273 0.5000-0.0000 ( 2734 PWs) bands (ev): -9.1411 -9.1411 -9.1325 -9.1325 -8.7791 -8.7791 -8.7736 -8.7736 2.9616 2.9616 2.9621 2.9621 3.7586 3.7586 3.7597 3.7597 4.4162 4.4162 4.4415 4.4415 5.9295 5.9295 5.9595 5.9595 6.7189 6.7189 6.7439 6.7439 7.0921 7.0921 7.1054 7.1054 11.8691 11.8691 11.8724 11.8724 12.2774 12.2774 12.2914 12.2914 k = 0.2386 0.5000-0.0000 ( 2734 PWs) bands (ev): -9.1243 -9.1243 -9.1155 -9.1155 -8.7863 -8.7863 -8.7809 -8.7809 2.9100 2.9100 2.9103 2.9103 3.7805 3.7805 3.7813 3.7813 4.4267 4.4267 4.4532 4.4532 5.9554 5.9554 5.9848 5.9848 6.7570 6.7570 6.7828 6.7828 7.0761 7.0761 7.0882 7.0882 11.8940 11.8940 11.8976 11.8976 12.2680 12.2680 12.2823 12.2823 k = 0.2500 0.5000-0.0000 ( 2730 PWs) bands (ev): -9.1073 -9.1073 -9.0984 -9.0984 -8.7936 -8.7936 -8.7882 -8.7882 2.8553 2.8553 2.8554 2.8554 3.8092 3.8092 3.8095 3.8095 4.4379 4.4379 4.4656 4.4656 5.9800 5.9800 6.0087 6.0087 6.7917 6.7917 6.8190 6.8190 7.0607 7.0607 7.0710 7.0710 11.9179 11.9179 11.9217 11.9217 12.2600 12.2600 12.2747 12.2747 k = 0.2614 0.5000-0.0000 ( 2726 PWs) bands (ev): -9.0902 -9.0902 -9.0812 -9.0812 -8.8008 -8.8008 -8.7956 -8.7956 2.7987 2.7987 2.7988 2.7988 3.8428 3.8428 3.8432 3.8432 4.4496 4.4496 4.4785 4.4785 6.0032 6.0032 6.0312 6.0312 6.8220 6.8220 6.8515 6.8515 7.0470 7.0470 7.0546 7.0546 11.9407 11.9407 11.9446 11.9446 12.2534 12.2534 12.2685 12.2685 k = 0.2727 0.5000-0.0000 ( 2724 PWs) bands (ev): -9.0732 -9.0732 -9.0641 -9.0641 -8.8079 -8.8079 -8.8029 -8.8029 2.7414 2.7414 2.7414 2.7414 3.8801 3.8801 3.8816 3.8816 4.4618 4.4618 4.4920 4.4920 6.0250 6.0250 6.0523 6.0523 6.8456 6.8456 6.8784 6.8784 7.0370 7.0370 7.0409 7.0409 11.9623 11.9623 11.9662 11.9662 12.2486 12.2486 12.2642 12.2642 k = 0.2841 0.5000-0.0000 ( 2720 PWs) bands (ev): -9.0564 -9.0564 -9.0472 -9.0472 -8.8149 -8.8149 -8.8102 -8.8102 2.6843 2.6843 2.6843 2.6843 3.9206 3.9206 3.9233 3.9233 4.4745 4.4745 4.5059 4.5059 6.0453 6.0453 6.0720 6.0720 6.8600 6.8600 6.8962 6.8962 7.0333 7.0333 7.0334 7.0334 11.9826 11.9826 11.9863 11.9863 12.2456 12.2456 12.2618 12.2618 k = 0.2955 0.5000-0.0000 ( 2716 PWs) bands (ev): -9.0397 -9.0397 -9.0305 -9.0305 -8.8217 -8.8217 -8.8173 -8.8173 2.6279 2.6279 2.6279 2.6279 3.9635 3.9635 3.9677 3.9677 4.4874 4.4874 4.5202 4.5202 6.0643 6.0643 6.0903 6.0903 6.8629 6.8629 6.9009 6.9009 7.0358 7.0358 7.0381 7.0381 12.0015 12.0015 12.0049 12.0049 12.2446 12.2446 12.2614 12.2614 k = 0.3068 0.5000-0.0000 ( 2720 PWs) bands (ev): -9.0234 -9.0234 -9.0141 -9.0141 -8.8284 -8.8284 -8.8243 -8.8243 2.5728 2.5728 2.5728 2.5728 4.0083 4.0083 4.0142 4.0142 4.5005 4.5005 4.5348 4.5348 6.0820 6.0820 6.1072 6.1072 6.8552 6.8552 6.8924 6.8924 7.0484 7.0484 7.0506 7.0506 12.0191 12.0191 12.0221 12.0221 12.2457 12.2457 12.2633 12.2633 k = 0.3182 0.5000-0.0000 ( 2724 PWs) bands (ev): -9.0075 -9.0075 -8.9982 -8.9982 -8.8348 -8.8348 -8.8311 -8.8311 2.5195 2.5195 2.5195 2.5195 4.0544 4.0544 4.0622 4.0622 4.5137 4.5137 4.5496 4.5496 6.0983 6.0983 6.1228 6.1228 6.8398 6.8398 6.8751 6.8751 7.0669 7.0669 7.0679 7.0679 12.0353 12.0353 12.0377 12.0377 12.2490 12.2490 12.2674 12.2674 k = 0.3295 0.5000-0.0000 ( 2724 PWs) bands (ev): -8.9921 -8.9921 -8.9827 -8.9827 -8.8408 -8.8408 -8.8377 -8.8377 2.4682 2.4682 2.4683 2.4683 4.1012 4.1012 4.1113 4.1113 4.5269 4.5269 4.5645 4.5645 6.1134 6.1134 6.1371 6.1371 6.8193 6.8193 6.8526 6.8526 7.0874 7.0874 7.0876 7.0876 12.0502 12.0502 12.0520 12.0520 12.2545 12.2545 12.2736 12.2736 k = 0.3409 0.5000-0.0000 ( 2728 PWs) bands (ev): -8.9773 -8.9773 -8.9679 -8.9679 -8.8466 -8.8466 -8.8440 -8.8440 2.4192 2.4192 2.4194 2.4194 4.1483 4.1483 4.1609 4.1609 4.5400 4.5400 4.5795 4.5795 6.1273 6.1273 6.1501 6.1501 6.7957 6.7957 6.8273 6.8273 7.1073 7.1073 7.1084 7.1084 12.0639 12.0639 12.0649 12.0649 12.2622 12.2622 12.2821 12.2821 k = 0.3523 0.5000-0.0000 ( 2728 PWs) bands (ev): -8.9632 -8.9632 -8.9538 -8.9538 -8.8519 -8.8519 -8.8500 -8.8500 2.3729 2.3729 2.3731 2.3731 4.1953 4.1953 4.2107 4.2107 4.5528 4.5528 4.5943 4.5943 6.1402 6.1402 6.1620 6.1620 6.7701 6.7701 6.8001 6.8001 7.1267 7.1267 7.1284 7.1284 12.0764 12.0764 12.0766 12.0766 12.2721 12.2721 12.2926 12.2926 k = 0.3636 0.5000-0.0000 ( 2726 PWs) bands (ev): -8.9500 -8.9500 -8.9404 -8.9404 -8.8568 -8.8568 -8.8556 -8.8556 2.3293 2.3293 2.3295 2.3295 4.2415 4.2415 4.2600 4.2600 4.5653 4.5653 4.6090 4.6090 6.1520 6.1520 6.1728 6.1728 6.7433 6.7433 6.7718 6.7718 7.1450 7.1450 7.1471 7.1471 12.0873 12.0873 12.0877 12.0877 12.2841 12.2841 12.3051 12.3051 k = 0.3750 0.5000-0.0000 ( 2734 PWs) bands (ev): -8.9378 -8.9378 -8.9280 -8.9280 -8.8610 -8.8610 -8.8608 -8.8608 2.2887 2.2887 2.2889 2.2889 4.2866 4.2866 4.3085 4.3085 4.5774 4.5774 4.6233 4.6233 6.1628 6.1628 6.1827 6.1827 6.7158 6.7158 6.7430 6.7430 7.1619 7.1619 7.1642 7.1642 12.0970 12.0970 12.0978 12.0978 12.2981 12.2981 12.3192 12.3192 k = 0.3864 0.5000-0.0000 ( 2722 PWs) bands (ev): -8.9268 -8.9268 -8.9166 -8.9166 -8.8654 -8.8654 -8.8645 -8.8645 2.2511 2.2511 2.2513 2.2513 4.3300 4.3300 4.3556 4.3556 4.5889 4.5889 4.6372 4.6372 6.1729 6.1729 6.1916 6.1916 6.6882 6.6882 6.7139 6.7139 7.1773 7.1773 7.1797 7.1797 12.1057 12.1057 12.1070 12.1070 12.3139 12.3139 12.3349 12.3349 k = 0.3977 0.5000-0.0000 ( 2722 PWs) bands (ev): -8.9173 -8.9173 -8.9066 -8.9066 -8.8693 -8.8693 -8.8671 -8.8671 2.2168 2.2168 2.2170 2.2170 4.3713 4.3713 4.4007 4.4007 4.5999 4.5999 4.6505 4.6505 6.1822 6.1822 6.1997 6.1997 6.6608 6.6608 6.6851 6.6851 7.1911 7.1911 7.1934 7.1934 12.1136 12.1136 12.1150 12.1150 12.3312 12.3312 12.3518 12.3518 k = 0.4091 0.5000-0.0000 ( 2714 PWs) bands (ev): -8.9097 -8.9097 -8.8984 -8.8984 -8.8719 -8.8719 -8.8683 -8.8683 2.1858 2.1858 2.1860 2.1860 4.4100 4.4100 4.4431 4.4431 4.6103 4.6103 4.6631 4.6631 6.1909 6.1909 6.2072 6.2072 6.6342 6.6342 6.6568 6.6568 7.2033 7.2033 7.2055 7.2055 12.1206 12.1206 12.1221 12.1221 12.3497 12.3497 12.3695 12.3695 k = 0.4205 0.5000-0.0000 ( 2718 PWs) bands (ev): -8.9043 -8.9043 -8.8932 -8.8932 -8.8722 -8.8722 -8.8679 -8.8679 2.1582 2.1582 2.1585 2.1585 4.4455 4.4455 4.4821 4.4821 4.6203 4.6203 4.6746 4.6746 6.1990 6.1990 6.2139 6.2139 6.6088 6.6088 6.6296 6.6296 7.2139 7.2139 7.2160 7.2160 12.1267 12.1267 12.1283 12.1283 12.3689 12.3689 12.3875 12.3875 k = 0.4318 0.5000-0.0000 ( 2718 PWs) bands (ev): -8.9011 -8.9011 -8.8916 -8.8916 -8.8695 -8.8695 -8.8659 -8.8659 2.1342 2.1342 2.1344 2.1344 4.4776 4.4776 4.5165 4.5165 4.6302 4.6302 4.6849 4.6849 6.2066 6.2066 6.2200 6.2200 6.5852 6.5852 6.6040 6.6040 7.2230 7.2230 7.2249 7.2249 12.1320 12.1320 12.1335 12.1335 12.3883 12.3883 12.4054 12.4054 k = 0.4432 0.5000-0.0000 ( 2714 PWs) bands (ev): -8.8997 -8.8997 -8.8923 -8.8923 -8.8652 -8.8652 -8.8628 -8.8628 2.1138 2.1138 2.1139 2.1139 4.5058 4.5058 4.5453 4.5453 4.6406 4.6406 4.6936 4.6936 6.2136 6.2136 6.2254 6.2254 6.5640 6.5640 6.5805 6.5805 7.2306 7.2306 7.2322 7.2322 12.1365 12.1365 12.1378 12.1378 12.4071 12.4071 12.4223 12.4223 k = 0.4545 0.5000-0.0000 ( 2714 PWs) bands (ev): -8.8993 -8.8993 -8.8938 -8.8938 -8.8608 -8.8608 -8.8594 -8.8594 2.0969 2.0969 2.0971 2.0971 4.5301 4.5301 4.5671 4.5671 4.6521 4.6521 4.7003 4.7003 6.2201 6.2201 6.2299 6.2299 6.5457 6.5457 6.5596 6.5596 7.2367 7.2367 7.2381 7.2381 12.1402 12.1402 12.1413 12.1413 12.4247 12.4247 12.4375 12.4375 k = 0.4659 0.5000-0.0000 ( 2714 PWs) bands (ev): -8.8992 -8.8992 -8.8954 -8.8954 -8.8571 -8.8571 -8.8563 -8.8563 2.0838 2.0838 2.0839 2.0839 4.5502 4.5502 4.5813 4.5813 4.6649 4.6649 4.7045 4.7045 6.2258 6.2258 6.2335 6.2335 6.5310 6.5310 6.5419 6.5419 7.2415 7.2415 7.2425 7.2425 12.1431 12.1431 12.1439 12.1439 12.4400 12.4400 12.4501 12.4501 k = 0.4773 0.5000-0.0000 ( 2720 PWs) bands (ev): -8.8992 -8.8992 -8.8968 -8.8968 -8.8543 -8.8543 -8.8539 -8.8539 2.0744 2.0744 2.0745 2.0745 4.5663 4.5663 4.5884 4.5884 4.6779 4.6779 4.7057 4.7057 6.2305 6.2305 6.2359 6.2359 6.5206 6.5206 6.5281 6.5281 7.2449 7.2449 7.2456 7.2456 12.1452 12.1452 12.1457 12.1457 12.4524 12.4524 12.4593 12.4593 k = 0.4886 0.5000-0.0000 ( 2724 PWs) bands (ev): -8.8991 -8.8991 -8.8979 -8.8979 -8.8526 -8.8526 -8.8525 -8.8525 2.0688 2.0688 2.0688 2.0688 4.5782 4.5782 4.5896 4.5896 4.6894 4.6894 4.7037 4.7037 6.2341 6.2341 6.2369 6.2369 6.5149 6.5149 6.5188 6.5188 7.2470 7.2470 7.2474 7.2474 12.1465 12.1465 12.1468 12.1468 12.4609 12.4609 12.4644 12.4644 k = 0.5000 0.5000-0.0000 ( 2732 PWs) bands (ev): -8.8986 -8.8986 -8.8986 -8.8986 -8.8520 -8.8520 -8.8520 -8.8520 2.0669 2.0669 2.0669 2.0669 4.5861 4.5861 4.5861 4.5861 4.6982 4.6982 4.6982 4.6982 6.2363 6.2363 6.2363 6.2363 6.5143 6.5143 6.5143 6.5143 7.2479 7.2479 7.2479 7.2479 12.1470 12.1470 12.1470 12.1470 12.4650 12.4650 12.4650 12.4650 k = 0.5000 0.5000-0.0000 ( 2732 PWs) bands (ev): -8.8986 -8.8986 -8.8986 -8.8986 -8.8520 -8.8520 -8.8520 -8.8520 2.0669 2.0669 2.0669 2.0669 4.5861 4.5861 4.5861 4.5861 4.6982 4.6982 4.6982 4.6982 6.2363 6.2363 6.2363 6.2363 6.5143 6.5143 6.5143 6.5143 7.2479 7.2479 7.2479 7.2479 12.1470 12.1470 12.1470 12.1470 12.4650 12.4650 12.4650 12.4650 k = 0.4919 0.4919-0.0000 ( 2724 PWs) bands (ev): -8.8991 -8.8991 -8.8978 -8.8978 -8.8531 -8.8531 -8.8520 -8.8520 2.0683 2.0683 2.0693 2.0693 4.5782 4.5782 4.5897 4.5897 4.6891 4.6891 4.7039 4.7039 6.2313 6.2313 6.2398 6.2398 6.5132 6.5132 6.5204 6.5204 7.2460 7.2460 7.2484 7.2484 12.1463 12.1463 12.1470 12.1470 12.4599 12.4599 12.4654 12.4654 k = 0.4839 0.4839-0.0000 ( 2720 PWs) bands (ev): -8.8998 -8.8998 -8.8962 -8.8962 -8.8563 -8.8563 -8.8521 -8.8521 2.0725 2.0725 2.0766 2.0766 4.5659 4.5659 4.5888 4.5888 4.6758 4.6758 4.7075 4.7075 6.2181 6.2181 6.2494 6.2494 6.5117 6.5117 6.5361 6.5361 7.2406 7.2406 7.2499 7.2499 12.1441 12.1441 12.1467 12.1467 12.4474 12.4474 12.4645 12.4645 k = 0.4758 0.4758-0.0000 ( 2720 PWs) bands (ev): -8.9008 -8.9008 -8.8938 -8.8938 -8.8614 -8.8614 -8.8521 -8.8521 2.0794 2.0794 2.0887 2.0887 4.5492 4.5492 4.5829 4.5829 4.6579 4.6579 4.7104 4.7104 6.1986 6.1986 6.2652 6.2652 6.5092 6.5092 6.5596 6.5596 7.2314 7.2314 7.2524 7.2524 12.1406 12.1406 12.1463 12.1463 12.4283 12.4283 12.4631 12.4631 k = 0.4677 0.4677-0.0000 ( 2714 PWs) bands (ev): -8.9025 -8.9025 -8.8905 -8.8905 -8.8683 -8.8683 -8.8521 -8.8521 2.0890 2.0890 2.1055 2.1055 4.5278 4.5278 4.5717 4.5717 4.6351 4.6351 4.7141 4.7141 6.1750 6.1750 6.2865 6.2865 6.5059 6.5059 6.5886 6.5886 7.2183 7.2183 7.2558 7.2558 12.1356 12.1356 12.1455 12.1455 12.4048 12.4048 12.4612 12.4612 k = 0.4597 0.4597-0.0000 ( 2714 PWs) bands (ev): -8.9055 -8.9055 -8.8868 -8.8868 -8.8759 -8.8759 -8.8519 -8.8519 2.1014 2.1014 2.1271 2.1271 4.5017 4.5017 4.5553 4.5553 4.6073 4.6073 4.7196 4.7196 6.1490 6.1490 6.3130 6.3130 6.5016 6.5016 6.6213 6.6213 7.2013 7.2013 7.2601 7.2601 12.1292 12.1292 12.1443 12.1443 12.3790 12.3790 12.4590 12.4590 k = 0.4516 0.4516-0.0000 ( 2708 PWs) bands (ev): -8.9111 -8.9111 -8.8859 -8.8859 -8.8799 -8.8799 -8.8514 -8.8514 2.1166 2.1166 2.1535 2.1535 4.4711 4.4711 4.5339 4.5339 4.5748 4.5748 4.7272 4.7272 6.1215 6.1215 6.3439 6.3439 6.4966 6.4966 6.6565 6.6565 7.1801 7.1801 7.2650 7.2650 12.1214 12.1214 12.1425 12.1425 12.3527 12.3527 12.4565 12.4565 k = 0.4435 0.4435-0.0000 ( 2716 PWs) bands (ev): -8.9208 -8.9208 -8.8908 -8.8908 -8.8761 -8.8761 -8.8501 -8.8501 2.1344 2.1344 2.1845 2.1845 4.4363 4.4363 4.5079 4.5079 4.5379 4.5379 4.7371 4.7371 6.0932 6.0932 6.3785 6.3785 6.4910 6.4910 6.6934 6.6934 7.1545 7.1545 7.2706 7.2706 12.1122 12.1122 12.1399 12.1399 12.3275 12.3275 12.4540 12.4540 k = 0.4355 0.4355-0.0000 ( 2716 PWs) bands (ev): -8.9350 -8.9350 -8.8945 -8.8945 -8.8720 -8.8720 -8.8473 -8.8473 2.1549 2.1549 2.2200 2.2200 4.3978 4.3978 4.4768 4.4768 4.4980 4.4980 4.7492 4.7492 6.0644 6.0644 6.4161 6.4161 6.4848 6.4848 6.7314 6.7314 7.1244 7.1244 7.2767 7.2767 12.1018 12.1018 12.1363 12.1363 12.3047 12.3047 12.4516 12.4516 k = 0.4274 0.4274-0.0000 ( 2723 PWs) bands (ev): -8.9524 -8.9524 -8.8971 -8.8971 -8.8692 -8.8692 -8.8422 -8.8422 2.1780 2.1780 2.2601 2.2601 4.3559 4.3559 4.4381 4.4381 4.4584 4.4584 4.7633 4.7633 6.0354 6.0354 6.4554 6.4554 6.4789 6.4789 6.7699 6.7699 7.0896 7.0896 7.2831 7.2831 12.0903 12.0903 12.1317 12.1317 12.2850 12.2850 12.4492 12.4492 k = 0.4194 0.4194-0.0000 ( 2727 PWs) bands (ev): -8.9725 -8.9725 -8.8992 -8.8992 -8.8679 -8.8679 -8.8347 -8.8347 2.2038 2.2038 2.3047 2.3047 4.3114 4.3114 4.3907 4.3907 4.4208 4.4208 4.7794 4.7794 6.0061 6.0061 6.4689 6.4689 6.5002 6.5002 6.8088 6.8088 7.0499 7.0499 7.2898 7.2898 12.0778 12.0778 12.1261 12.1261 12.2690 12.2690 12.4470 12.4470 k = 0.4113 0.4113-0.0000 ( 2731 PWs) bands (ev): -8.9949 -8.9949 -8.9010 -8.9010 -8.8677 -8.8677 -8.8252 -8.8252 2.2321 2.2321 2.3537 2.3537 4.2646 4.2646 4.3375 4.3375 4.3831 4.3831 4.7974 4.7974 5.9768 5.9768 6.4619 6.4619 6.5431 6.5431 6.8475 6.8475 7.0054 7.0054 7.2965 7.2965 12.0645 12.0645 12.1199 12.1199 12.2566 12.2566 12.4449 12.4449 k = 0.4032 0.4032-0.0000 ( 2733 PWs) bands (ev): -9.0192 -9.0192 -8.9029 -8.9029 -8.8682 -8.8682 -8.8141 -8.8141 2.2630 2.2630 2.4069 2.4069 4.2160 4.2160 4.2803 4.2803 4.3441 4.3441 4.8170 4.8170 5.9473 5.9473 6.4541 6.4541 6.5874 6.5874 6.8859 6.8859 6.9559 6.9559 7.3032 7.3032 12.0506 12.0506 12.1136 12.1136 12.2473 12.2473 12.4429 12.4429 k = 0.3952 0.3952-0.0000 ( 2733 PWs) bands (ev): -9.0453 -9.0453 -8.9047 -8.9047 -8.8692 -8.8692 -8.8017 -8.8017 2.2964 2.2964 2.4643 2.4643 4.1661 4.1661 4.2201 4.2201 4.3037 4.3037 4.8382 4.8382 5.9177 5.9177 6.4460 6.4460 6.6322 6.6322 6.9008 6.9008 6.9244 6.9244 7.3097 7.3097 12.0363 12.0363 12.1080 12.1080 12.2405 12.2405 12.4409 12.4409 k = 0.3871 0.3871-0.0000 ( 2733 PWs) bands (ev): -9.0731 -9.0731 -8.9065 -8.9065 -8.8704 -8.8704 -8.7882 -8.7882 2.3322 2.3322 2.5257 2.5257 4.1153 4.1153 4.1572 4.1572 4.2620 4.2620 4.8611 4.8611 5.8881 5.8881 6.4377 6.4377 6.6771 6.6771 6.8418 6.8418 6.9612 6.9612 7.3159 7.3159 12.0217 12.0217 12.1037 12.1037 12.2356 12.2356 12.4389 12.4389 k = 0.3790 0.3790-0.0000 ( 2741 PWs) bands (ev): -9.1025 -9.1025 -8.9084 -8.9084 -8.8719 -8.8719 -8.7736 -8.7736 2.3704 2.3704 2.5912 2.5912 4.0637 4.0637 4.0921 4.0921 4.2191 4.2191 4.8853 4.8853 5.8583 5.8583 6.4294 6.4294 6.7213 6.7213 6.7779 6.7779 6.9974 6.9974 7.3216 7.3216 12.0071 12.0071 12.1012 12.1012 12.2320 12.2320 12.4367 12.4367 k = 0.3710 0.3710-0.0000 ( 2729 PWs) bands (ev): -9.1333 -9.1333 -8.9103 -8.9103 -8.8736 -8.8736 -8.7581 -8.7581 2.4109 2.4109 2.6605 2.6605 4.0116 4.0116 4.0253 4.0253 4.1753 4.1753 4.9110 4.9110 5.8284 5.8284 6.4211 6.4211 6.7078 6.7078 6.7665 6.7665 7.0325 7.0325 7.3269 7.3269 11.9926 11.9926 12.1006 12.1006 12.2293 12.2293 12.4341 12.4341 k = 0.3629 0.3629-0.0000 ( 2729 PWs) bands (ev): -9.1654 -9.1654 -8.9124 -8.9124 -8.8754 -8.8754 -8.7416 -8.7416 2.4537 2.4537 2.7335 2.7335 3.9557 3.9557 3.9608 3.9608 4.1307 4.1307 4.9380 4.9380 5.7983 5.7983 6.4129 6.4129 6.6347 6.6347 6.8093 6.8093 7.0663 7.0663 7.3314 7.3314 11.9784 11.9784 12.1021 12.1021 12.2269 12.2269 12.4311 12.4311 k = 0.3548 0.3548-0.0000 ( 2725 PWs) bands (ev): -9.1988 -9.1988 -8.9144 -8.9144 -8.8773 -8.8773 -8.7243 -8.7243 2.4987 2.4987 2.8101 2.8101 3.8869 3.8869 3.9080 3.9080 4.0856 4.0856 4.9661 4.9661 5.7681 5.7681 6.4048 6.4048 6.5571 6.5571 6.8513 6.8513 7.0988 7.0988 7.3353 7.3353 11.9646 11.9646 12.1058 12.1058 12.2247 12.2247 12.4275 12.4275 k = 0.3468 0.3468-0.0000 ( 2725 PWs) bands (ev): -9.2332 -9.2332 -8.9166 -8.9166 -8.8794 -8.8794 -8.7062 -8.7062 2.5457 2.5457 2.8902 2.8902 3.8168 3.8168 3.8562 3.8562 4.0400 4.0400 4.9954 4.9954 5.7378 5.7378 6.3970 6.3970 6.4754 6.4754 6.8920 6.8920 7.1298 7.1298 7.3383 7.3383 11.9514 11.9514 12.1114 12.1114 12.2225 12.2225 12.4231 12.4231 k = 0.3387 0.3387-0.0000 ( 2721 PWs) bands (ev): -9.2686 -9.2686 -8.9188 -8.9188 -8.8815 -8.8815 -8.6873 -8.6873 2.5948 2.5948 2.9737 2.9737 3.7461 3.7461 3.8048 3.8048 3.9942 3.9942 5.0258 5.0258 5.7073 5.7073 6.3869 6.3869 6.3923 6.3923 6.9312 6.9312 7.1592 7.1592 7.3404 7.3404 11.9390 11.9390 12.1187 12.1187 12.2199 12.2199 12.4177 12.4177 k = 0.3306 0.3306-0.0000 ( 2723 PWs) bands (ev): -9.3049 -9.3049 -8.9210 -8.9210 -8.8837 -8.8837 -8.6677 -8.6677 2.6457 2.6457 3.0603 3.0603 3.6752 3.6752 3.7539 3.7539 3.9483 3.9483 5.0571 5.0571 5.6768 5.6768 6.3008 6.3008 6.3822 6.3822 6.9688 6.9688 7.1870 7.1870 7.3416 7.3416 11.9274 11.9274 12.1276 12.1276 12.2170 12.2170 12.4112 12.4112 k = 0.3226 0.3226-0.0000 ( 2721 PWs) bands (ev): -9.3419 -9.3419 -8.9233 -8.9233 -8.8860 -8.8860 -8.6474 -8.6474 2.6983 2.6983 3.1500 3.1500 3.6046 3.6046 3.7037 3.7037 3.9025 3.9025 5.0892 5.0892 5.6462 5.6462 6.2088 6.2088 6.3752 6.3752 7.0046 7.0046 7.2130 7.2130 7.3418 7.3418 11.9169 11.9169 12.1378 12.1378 12.2134 12.2134 12.4036 12.4036 k = 0.3145 0.3145-0.0000 ( 2735 PWs) bands (ev): -9.3795 -9.3795 -8.9257 -8.9257 -8.8884 -8.8884 -8.6265 -8.6265 2.7525 2.7525 3.2425 3.2425 3.5345 3.5345 3.6543 3.6543 3.8568 3.8568 5.1221 5.1221 5.6156 5.6156 6.1139 6.1139 6.3686 6.3686 7.0385 7.0385 7.2372 7.2372 7.3410 7.3410 11.9073 11.9073 12.1490 12.1490 12.2092 12.2092 12.3946 12.3946 k = 0.3065 0.3065-0.0000 ( 2739 PWs) bands (ev): -9.4177 -9.4177 -8.9281 -8.9281 -8.8909 -8.8909 -8.6050 -8.6050 2.8079 2.8079 3.3377 3.3377 3.4653 3.4653 3.6058 3.6058 3.8114 3.8114 5.1556 5.1556 5.5850 5.5850 6.0164 6.0164 6.3624 6.3624 7.0705 7.0705 7.2596 7.2596 7.3392 7.3392 11.8989 11.8989 12.1610 12.1610 12.2042 12.2042 12.3842 12.3842 k = 0.2984 0.2984-0.0000 ( 2743 PWs) bands (ev): -9.4562 -9.4562 -8.9306 -8.9306 -8.8933 -8.8933 -8.5829 -8.5829 2.8641 2.8641 3.3976 3.3976 3.4350 3.4350 3.5587 3.5587 3.7665 3.7665 5.1896 5.1896 5.5545 5.5545 5.9168 5.9168 6.3567 6.3567 7.1005 7.1005 7.2801 7.2801 7.3364 7.3364 11.8916 11.8916 12.1735 12.1735 12.1983 12.1983 12.3723 12.3723 k = 0.2903 0.2903-0.0000 ( 2743 PWs) bands (ev): -9.4951 -9.4951 -8.9330 -8.9330 -8.8959 -8.8959 -8.5603 -8.5603 2.9203 2.9203 3.3326 3.3326 3.5062 3.5062 3.5409 3.5409 3.7222 3.7222 5.2239 5.2239 5.5241 5.5241 5.8153 5.8153 6.3515 6.3515 7.1284 7.1284 7.2987 7.2987 7.3326 7.3326 11.8853 11.8853 12.1862 12.1862 12.1916 12.1916 12.3589 12.3589 k = 0.2823 0.2823-0.0000 ( 2747 PWs) bands (ev): -9.5341 -9.5341 -8.9355 -8.9355 -8.8984 -8.8984 -8.5373 -8.5373 2.9743 2.9743 3.2721 3.2721 3.4643 3.4643 3.6372 3.6372 3.6808 3.6808 5.2584 5.2584 5.4940 5.4940 5.7122 5.7122 6.3469 6.3469 7.1542 7.1542 7.3145 7.3145 7.3287 7.3287 11.8801 11.8801 12.1838 12.1838 12.1990 12.1990 12.3439 12.3439 k = 0.2742 0.2742-0.0000 ( 2749 PWs) bands (ev): -9.5733 -9.5733 -8.9381 -8.9381 -8.9010 -8.9010 -8.5139 -8.5139 3.0198 3.0198 3.2228 3.2228 3.4201 3.4201 3.6330 3.6330 3.7461 3.7461 5.2926 5.2926 5.4645 5.4645 5.6080 5.6080 6.3428 6.3428 7.1780 7.1780 7.3189 7.3189 7.3334 7.3334 11.8759 11.8759 12.1750 12.1750 12.2116 12.2116 12.3275 12.3275 k = 0.2661 0.2661-0.0000 ( 2749 PWs) bands (ev): -9.6124 -9.6124 -8.9406 -8.9406 -8.9036 -8.9036 -8.4902 -8.4902 3.0378 3.0378 3.2035 3.2035 3.3769 3.3769 3.5910 3.5910 3.8519 3.8519 5.3255 5.3255 5.4361 5.4361 5.5032 5.5032 6.3394 6.3394 7.1998 7.1998 7.3131 7.3131 7.3458 7.3458 11.8724 11.8724 12.1651 12.1651 12.2238 12.2238 12.3098 12.3098 k = 0.2581 0.2581-0.0000 ( 2749 PWs) bands (ev): -9.6514 -9.6514 -8.9432 -8.9432 -8.9062 -8.9062 -8.4661 -8.4661 3.0128 3.0128 3.2298 3.2298 3.3348 3.3348 3.5493 3.5493 3.9600 3.9600 5.3508 5.3508 5.3976 5.3976 5.4157 5.4157 6.3366 6.3366 7.2195 7.2195 7.3055 7.3055 7.3573 7.3573 11.8695 11.8695 12.1540 12.1540 12.2354 12.2354 12.2910 12.2910 k = 0.2500 0.2500-0.0000 ( 2745 PWs) bands (ev): -9.6902 -9.6902 -8.9457 -8.9457 -8.9088 -8.9088 -8.4419 -8.4419 2.9657 2.9657 3.2804 3.2804 3.2945 3.2945 3.5085 3.5085 4.0696 4.0696 5.2863 5.2863 5.3599 5.3599 5.4170 5.4170 6.3347 6.3347 7.2371 7.2371 7.2970 7.2970 7.3673 7.3673 11.8669 11.8669 12.1419 12.1419 12.2461 12.2461 12.2717 12.2717 k = 0.2419 0.2419-0.0000 ( 2749 PWs) bands (ev): -9.7288 -9.7288 -8.9483 -8.9483 -8.9114 -8.9114 -8.4175 -8.4175 2.9125 2.9125 3.2539 3.2539 3.3411 3.3411 3.4685 3.4685 4.1804 4.1804 5.1809 5.1809 5.3367 5.3367 5.4446 5.4446 6.3335 6.3335 7.2523 7.2523 7.2883 7.2883 7.3758 7.3758 11.8642 11.8642 12.1286 12.1286 12.2482 12.2482 12.2596 12.2596 k = 0.2339 0.2339-0.0000 ( 2747 PWs) bands (ev): -9.7669 -9.7669 -8.9508 -8.9508 -8.9140 -8.9140 -8.3930 -8.3930 2.8583 2.8583 3.2156 3.2156 3.4036 3.4036 3.4302 3.4302 4.2923 4.2923 5.0747 5.0747 5.3097 5.3097 5.4773 5.4773 6.3333 6.3333 7.2627 7.2627 7.2818 7.2818 7.3829 7.3829 11.8610 11.8610 12.1141 12.1141 12.2297 12.2297 12.2674 12.2674 k = 0.2258 0.2258-0.0000 ( 2753 PWs) bands (ev): -9.8045 -9.8045 -8.9533 -8.9533 -8.9166 -8.9166 -8.3684 -8.3684 2.8049 2.8049 3.1785 3.1785 3.3907 3.3907 3.4701 3.4701 4.4047 4.4047 4.9687 4.9687 5.2821 5.2821 5.5107 5.5107 6.3340 6.3340 7.2603 7.2603 7.2858 7.2858 7.3885 7.3885 11.8565 11.8565 12.0985 12.0985 12.2103 12.2103 12.2757 12.2757 k = 0.2177 0.2177-0.0000 ( 2761 PWs) bands (ev): -9.8416 -9.8416 -8.9558 -8.9558 -8.9192 -8.9192 -8.3439 -8.3439 2.7532 2.7532 3.1427 3.1427 3.3538 3.3538 3.5357 3.5357 4.5174 4.5174 4.8634 4.8634 5.2546 5.2546 5.5441 5.5441 6.3359 6.3359 7.2503 7.2503 7.2953 7.2953 7.3928 7.3928 11.8500 11.8500 12.0818 12.0818 12.1921 12.1921 12.2831 12.2832 k = 0.2097 0.2097-0.0000 ( 2759 PWs) bands (ev): -9.8780 -9.8780 -8.9583 -8.9583 -8.9217 -8.9217 -8.3194 -8.3194 2.7035 2.7035 3.1083 3.1083 3.3179 3.3179 3.6015 3.6015 4.6301 4.6301 4.7593 4.7593 5.2275 5.2275 5.5771 5.5771 6.3391 6.3391 7.2386 7.2386 7.3046 7.3046 7.3959 7.3959 11.8408 11.8408 12.0640 12.0640 12.1762 12.1762 12.2897 12.2897 k = 0.2016 0.2016-0.0000 ( 2763 PWs) bands (ev): -9.9137 -9.9137 -8.9608 -8.9608 -8.9242 -8.9242 -8.2951 -8.2951 2.6560 2.6560 3.0752 3.0752 3.2830 3.2830 3.6667 3.6667 4.6568 4.6568 4.7423 4.7423 5.2009 5.2009 5.6094 5.6094 6.3437 6.3437 7.2261 7.2261 7.3129 7.3129 7.3979 7.3979 11.8280 11.8280 12.0452 12.0453 12.1633 12.1633 12.2952 12.2952 k = 0.1935 0.1935-0.0000 ( 2763 PWs) bands (ev): -9.9485 -9.9485 -8.9632 -8.9632 -8.9266 -8.9266 -8.2711 -8.2711 2.6111 2.6111 3.0434 3.0434 3.2493 3.2493 3.7306 3.7306 4.5568 4.5568 4.8536 4.8536 5.1748 5.1748 5.6409 5.6409 6.3500 6.3500 7.2133 7.2133 7.3202 7.3202 7.3989 7.3989 11.8111 11.8111 12.0256 12.0256 12.1540 12.1540 12.2996 12.2996 k = 0.1855 0.1855-0.0000 ( 2751 PWs) bands (ev): -9.9825 -9.9825 -8.9655 -8.9655 -8.9290 -8.9290 -8.2473 -8.2473 2.5687 2.5687 3.0130 3.0130 3.2168 3.2168 3.7919 3.7919 4.4604 4.4604 4.9633 4.9633 5.1495 5.1495 5.6716 5.6716 6.3582 6.3582 7.2002 7.2002 7.3264 7.3264 7.3990 7.3990 11.7897 11.7897 12.0051 12.0051 12.1486 12.1486 12.3031 12.3031 k = 0.1774 0.1774-0.0000 ( 2751 PWs) bands (ev): -10.0156 -10.0156 -8.9679 -8.9679 -8.9313 -8.9313 -8.2239 -8.2239 2.5292 2.5292 2.9840 2.9840 3.1855 3.1855 3.8483 3.8483 4.3698 4.3698 5.0709 5.0709 5.1248 5.1248 5.7013 5.7013 6.3686 6.3686 7.1872 7.1872 7.3317 7.3317 7.3983 7.3983 11.7640 11.7640 11.9839 11.9839 12.1471 12.1471 12.3056 12.3057 k = 0.1694 0.1694-0.0000 ( 2749 PWs) bands (ev): -10.0477 -10.0477 -8.9701 -8.9701 -8.9336 -8.9336 -8.2009 -8.2009 2.4925 2.4925 2.9563 2.9563 3.1555 3.1555 3.8946 3.8946 4.2903 4.2903 5.1009 5.1009 5.1756 5.1756 5.7298 5.7298 6.3817 6.3817 7.1742 7.1742 7.3362 7.3362 7.3969 7.3969 11.7343 11.7343 11.9620 11.9620 12.1491 12.1491 12.3073 12.3073 k = 0.1613 0.1613-0.0000 ( 2753 PWs) bands (ev): -10.0786 -10.0786 -8.9723 -8.9723 -8.9358 -8.9358 -8.1784 -8.1784 2.4587 2.4587 2.9300 2.9300 3.1267 3.1267 3.9195 3.9195 4.2329 4.2329 5.0779 5.0779 5.2766 5.2766 5.7572 5.7572 6.3979 6.3979 7.1615 7.1615 7.3398 7.3398 7.3950 7.3950 11.7012 11.7012 11.9396 11.9396 12.1541 12.1541 12.3080 12.3080 k = 0.1532 0.1532-0.0000 ( 2749 PWs) bands (ev): -10.1085 -10.1085 -8.9745 -8.9745 -8.9379 -8.9379 -8.1564 -8.1564 2.4280 2.4280 2.9050 2.9050 3.0991 3.0991 3.9067 3.9067 4.2140 4.2140 5.0557 5.0557 5.3729 5.3729 5.7834 5.7834 6.4175 6.4175 7.1494 7.1494 7.3428 7.3428 7.3927 7.3927 11.6652 11.6652 11.9167 11.9167 12.1615 12.1615 12.3080 12.3080 k = 0.1452 0.1452-0.0000 ( 2743 PWs) bands (ev): -10.1371 -10.1371 -8.9765 -8.9765 -8.9399 -8.9399 -8.1351 -8.1351 2.4004 2.4004 2.8814 2.8814 3.0729 3.0729 3.8565 3.8565 4.2333 4.2333 5.0345 5.0345 5.4636 5.4636 5.8082 5.8082 6.4413 6.4413 7.1380 7.1380 7.3450 7.3450 7.3902 7.3902 11.6269 11.6269 11.8935 11.8935 12.1709 12.1709 12.3073 12.3073 k = 0.1371 0.1371-0.0000 ( 2743 PWs) bands (ev): -10.1645 -10.1645 -8.9785 -8.9785 -8.9419 -8.9419 -8.1145 -8.1145 2.3760 2.3760 2.8592 2.8592 3.0481 3.0481 3.7862 3.7862 4.2732 4.2732 5.0142 5.0142 5.5477 5.5477 5.8317 5.8317 6.4695 6.4695 7.1276 7.1276 7.3466 7.3466 7.3876 7.3876 11.5869 11.5869 11.8701 11.8701 12.1818 12.1818 12.3059 12.3059 k = 0.1290 0.1290-0.0000 ( 2747 PWs) bands (ev): -10.1906 -10.1906 -8.9804 -8.9804 -8.9437 -8.9437 -8.0947 -8.0947 2.3547 2.3547 2.8382 2.8382 3.0245 3.0245 3.7082 3.7082 4.3215 4.3215 4.9950 4.9950 5.6241 5.6241 5.8538 5.8538 6.5024 6.5024 7.1187 7.1187 7.3475 7.3475 7.3850 7.3850 11.5456 11.5456 11.8468 11.8468 12.1937 12.1937 12.3040 12.3040 k = 0.1210 0.1210-0.0000 ( 2745 PWs) bands (ev): -10.2154 -10.2154 -8.9822 -8.9822 -8.9455 -8.9455 -8.0757 -8.0757 2.3366 2.3366 2.8186 2.8186 3.0023 3.0023 3.6280 3.6280 4.3724 4.3724 4.9768 4.9768 5.6923 5.6923 5.8744 5.8744 6.5399 6.5399 7.1117 7.1117 7.3476 7.3476 7.3828 7.3828 11.5033 11.5033 11.8235 11.8235 12.2063 12.2063 12.3017 12.3017 k = 0.1129 0.1129-0.0000 ( 2741 PWs) bands (ev): -10.2387 -10.2387 -8.9839 -8.9839 -8.9472 -8.9472 -8.0575 -8.0575 2.3216 2.3216 2.8004 2.8004 2.9815 2.9815 3.5480 3.5480 4.4235 4.4235 4.9597 4.9597 5.7519 5.7519 5.8936 5.8936 6.5811 6.5811 7.1072 7.1072 7.3470 7.3470 7.3809 7.3809 11.4606 11.4606 11.8006 11.8006 12.2193 12.2193 12.2990 12.2990 k = 0.1048 0.1048-0.0000 ( 2749 PWs) bands (ev): -10.2607 -10.2607 -8.9855 -8.9855 -8.9488 -8.9488 -8.0404 -8.0404 2.3099 2.3099 2.7834 2.7834 2.9621 2.9621 3.4695 3.4695 4.4735 4.4735 4.9437 4.9437 5.8030 5.8030 5.9114 5.9114 6.6248 6.6248 7.1060 7.1060 7.3458 7.3458 7.3796 7.3796 11.4178 11.4178 11.7781 11.7781 12.2324 12.2324 12.2961 12.2961 k = 0.0968 0.0968-0.0000 ( 2749 PWs) bands (ev): -10.2811 -10.2811 -8.9871 -8.9871 -8.9502 -8.9502 -8.0242 -8.0242 2.3013 2.3013 2.7678 2.7678 2.9441 2.9441 3.3933 3.3933 4.5215 4.5215 4.9290 4.9290 5.8461 5.8461 5.9277 5.9277 6.6689 6.6689 7.1092 7.1092 7.3439 7.3439 7.3789 7.3789 11.3753 11.3753 11.7563 11.7563 12.2454 12.2454 12.2930 12.2930 k = 0.0887 0.0887-0.0000 ( 2751 PWs) bands (ev): -10.3001 -10.3001 -8.9885 -8.9885 -8.9516 -8.9516 -8.0092 -8.0092 2.2958 2.2958 2.7534 2.7534 2.9274 2.9274 3.3197 3.3197 4.5670 4.5670 4.9156 4.9156 5.8820 5.8820 5.9425 5.9425 6.7109 6.7109 7.1180 7.1180 7.3415 7.3416 7.3786 7.3786 11.3335 11.3335 11.7354 11.7354 12.2579 12.2579 12.2900 12.2900 k = 0.0806 0.0806-0.0000 ( 2755 PWs) bands (ev): -10.3175 -10.3175 -8.9898 -8.9898 -8.9529 -8.9529 -7.9952 -7.9952 2.2932 2.2932 2.7403 2.7403 2.9122 2.9122 3.2494 3.2494 4.6094 4.6094 4.9035 4.9035 5.9117 5.9117 5.9560 5.9560 6.7482 6.7482 7.1334 7.1334 7.3390 7.3390 7.3786 7.3786 11.2928 11.2928 11.7155 11.7155 12.2696 12.2696 12.2872 12.2872 k = 0.0726 0.0726-0.0000 ( 2755 PWs) bands (ev): -10.3333 -10.3333 -8.9910 -8.9910 -8.9540 -8.9540 -7.9824 -7.9824 2.2935 2.2935 2.7285 2.7285 2.8984 2.8984 3.1827 3.1827 4.6483 4.6483 4.8929 4.8929 5.9360 5.9360 5.9680 5.9680 6.7788 6.7788 7.1558 7.1558 7.3363 7.3363 7.3790 7.3790 11.2537 11.2537 11.6968 11.6968 12.2785 12.2785 12.2866 12.2866 k = 0.0645 0.0645-0.0000 ( 2761 PWs) bands (ev): -10.3476 -10.3476 -8.9920 -8.9920 -8.9551 -8.9551 -7.9708 -7.9708 2.2963 2.2963 2.7180 2.7180 2.8861 2.8861 3.1199 3.1199 4.6834 4.6834 4.8840 4.8840 5.9558 5.9558 5.9787 5.9787 6.8020 6.8020 7.1843 7.1843 7.3338 7.3338 7.3795 7.3795 11.2167 11.2167 11.6795 11.6795 12.2788 12.2788 12.2939 12.2939 k = 0.0565 0.0565-0.0000 ( 2761 PWs) bands (ev): -10.3602 -10.3602 -8.9930 -8.9930 -8.9560 -8.9560 -7.9605 -7.9605 2.3014 2.3014 2.7087 2.7087 2.8751 2.8751 3.0617 3.0617 4.7141 4.7141 4.8769 4.8769 5.9719 5.9719 5.9880 5.9880 6.8185 6.8185 7.2169 7.2169 7.3317 7.3317 7.3801 7.3801 11.1822 11.1822 11.6638 11.6638 12.2765 12.2765 12.3030 12.3030 k = 0.0484 0.0484-0.0000 ( 2755 PWs) bands (ev): -10.3712 -10.3712 -8.9938 -8.9938 -8.9568 -8.9568 -7.9515 -7.9515 2.3083 2.3083 2.7007 2.7007 2.8656 2.8656 3.0084 3.0084 4.7399 4.7399 4.8719 4.8719 5.9848 5.9848 5.9961 5.9961 6.8294 6.8294 7.2505 7.2505 7.3303 7.3303 7.3808 7.3808 11.1509 11.1509 11.6498 11.6498 12.2741 12.2741 12.3114 12.3115 k = 0.0403 0.0403-0.0000 ( 2747 PWs) bands (ev): -10.3805 -10.3805 -8.9945 -8.9945 -8.9574 -8.9574 -7.9438 -7.9438 2.3166 2.3166 2.6940 2.6940 2.8576 2.8576 2.9608 2.9608 4.7605 4.7605 4.8693 4.8693 5.9950 5.9950 6.0029 6.0029 6.8364 6.8364 7.2814 7.2814 7.3309 7.3309 7.3815 7.3815 11.1233 11.1233 11.6378 11.6378 12.2719 12.2719 12.3188 12.3188 k = 0.0323 0.0323-0.0000 ( 2747 PWs) bands (ev): -10.3882 -10.3882 -8.9951 -8.9951 -8.9580 -8.9580 -7.9375 -7.9375 2.3254 2.3254 2.6884 2.6884 2.8509 2.8509 2.9198 2.9198 4.7755 4.7755 4.8692 4.8692 6.0029 6.0029 6.0085 6.0085 6.8407 6.8407 7.3037 7.3037 7.3371 7.3371 7.3822 7.3822 11.0998 11.0998 11.6277 11.6277 12.2700 12.2700 12.3249 12.3249 k = 0.0242 0.0242-0.0000 ( 2755 PWs) bands (ev): -10.3942 -10.3942 -8.9955 -8.9955 -8.9584 -8.9584 -7.9325 -7.9325 2.3339 2.3339 2.6841 2.6841 2.8457 2.8457 2.8862 2.8862 4.7854 4.7854 4.8710 4.8710 6.0086 6.0086 6.0130 6.0130 6.8432 6.8432 7.3123 7.3123 7.3521 7.3521 7.3831 7.3831 11.0810 11.0810 11.6197 11.6197 12.2685 12.2685 12.3298 12.3298 k = 0.0161 0.0161-0.0000 ( 2755 PWs) bands (ev): -10.3984 -10.3984 -8.9959 -8.9959 -8.9587 -8.9587 -7.9290 -7.9290 2.3411 2.3411 2.6811 2.6811 2.8416 2.8416 2.8614 2.8614 4.7911 4.7911 4.8738 4.8738 6.0124 6.0124 6.0163 6.0163 6.8446 6.8446 7.3142 7.3142 7.3672 7.3672 7.3844 7.3844 11.0673 11.0673 11.6140 11.6140 12.2674 12.2674 12.3333 12.3333 k = 0.0081 0.0081-0.0000 ( 2759 PWs) bands (ev): -10.4010 -10.4010 -8.9961 -8.9961 -8.9589 -8.9589 -7.9269 -7.9269 2.3460 2.3460 2.6792 2.6792 2.8379 2.8379 2.8472 2.8472 4.7940 4.7940 4.8761 4.8761 6.0147 6.0147 6.0183 6.0183 6.8453 6.8453 7.3147 7.3147 7.3756 7.3756 7.3870 7.3870 11.0589 11.0589 11.6105 11.6105 12.2667 12.2667 12.3354 12.3354 k = 0.0000 0.0000 0.0000 ( 2759 PWs) bands (ev): -10.4019 -10.4019 -8.9961 -8.9961 -8.9590 -8.9590 -7.9261 -7.9261 2.3477 2.3477 2.6786 2.6786 2.8355 2.8355 2.8435 2.8435 4.7948 4.7948 4.8769 4.8769 6.0154 6.0154 6.0189 6.0189 6.8455 6.8455 7.3147 7.3147 7.3777 7.3777 7.3887 7.3887 11.0561 11.0561 11.6093 11.6093 12.2665 12.2665 12.3361 12.3361 k = 0.0000 0.0000 0.0000 ( 2759 PWs) bands (ev): -10.4019 -10.4019 -8.9961 -8.9961 -8.9590 -8.9590 -7.9261 -7.9261 2.3477 2.3477 2.6786 2.6786 2.8355 2.8355 2.8435 2.8435 4.7948 4.7948 4.8769 4.8769 6.0154 6.0154 6.0189 6.0189 6.8455 6.8455 7.3147 7.3147 7.3777 7.3777 7.3887 7.3887 11.0561 11.0561 11.6093 11.6093 12.2665 12.2665 12.3361 12.3361 k = 0.0000 0.0000 0.0112 ( 2755 PWs) bands (ev): -10.4011 -10.4011 -8.9955 -8.9955 -8.9601 -8.9601 -7.9270 -7.9270 2.3498 2.3498 2.6812 2.6812 2.8362 2.8362 2.8442 2.8442 4.7914 4.7914 4.8731 4.8731 6.0188 6.0188 6.0221 6.0221 6.8408 6.8408 7.3113 7.3113 7.3773 7.3773 7.3889 7.3889 11.0568 11.0568 11.6104 11.6104 12.2656 12.2656 12.3358 12.3358 k = 0.0000 0.0000 0.0224 ( 2755 PWs) bands (ev): -10.3987 -10.3987 -8.9938 -8.9938 -8.9634 -8.9634 -7.9294 -7.9294 2.3562 2.3562 2.6891 2.6891 2.8383 2.8383 2.8462 2.8462 4.7811 4.7811 4.8618 4.8618 6.0289 6.0289 6.0314 6.0314 6.8268 6.8268 7.3008 7.3008 7.3764 7.3764 7.3893 7.3893 11.0588 11.0588 11.6134 11.6134 12.2628 12.2628 12.3351 12.3351 k = 0.0000 0.0000 0.0335 ( 2755 PWs) bands (ev): -10.3947 -10.3947 -8.9908 -8.9908 -8.9689 -8.9689 -7.9334 -7.9334 2.3667 2.3667 2.7023 2.7023 2.8418 2.8418 2.8495 2.8495 4.7644 4.7644 4.8435 4.8435 6.0453 6.0453 6.0465 6.0465 6.8037 6.8037 7.2826 7.2826 7.3757 7.3757 7.3900 7.3900 11.0622 11.0622 11.6185 11.6185 12.2582 12.2582 12.3339 12.3339 k = 0.0000 0.0000 0.0447 ( 2755 PWs) bands (ev): -10.3891 -10.3891 -8.9867 -8.9867 -8.9766 -8.9766 -7.9391 -7.9391 2.3816 2.3816 2.7206 2.7206 2.8467 2.8467 2.8542 2.8542 4.7418 4.7418 4.8188 4.8188 6.0668 6.0668 6.0673 6.0673 6.7717 6.7717 7.2565 7.2565 7.3754 7.3754 7.3910 7.3910 11.0669 11.0669 11.6257 11.6257 12.2519 12.2519 12.3324 12.3324 k = 0.0000 0.0000 0.0559 ( 2759 PWs) bands (ev): -10.3820 -10.3820 -8.9864 -8.9864 -8.9815 -8.9815 -7.9463 -7.9463 2.4006 2.4006 2.7440 2.7440 2.8529 2.8529 2.8602 2.8602 4.7139 4.7139 4.7884 4.7884 6.0918 6.0918 6.0941 6.0941 6.7312 6.7312 7.2226 7.2226 7.3757 7.3757 7.3922 7.3922 11.0729 11.0729 11.6347 11.6347 12.2438 12.2438 12.3307 12.3307 k = 0.0000 0.0000 0.0671 ( 2766 PWs) bands (ev): -10.3733 -10.3733 -8.9983 -8.9983 -8.9751 -8.9751 -7.9550 -7.9550 2.4238 2.4238 2.7725 2.7725 2.8606 2.8606 2.8675 2.8675 4.6813 4.6813 4.7533 4.7533 6.1206 6.1206 6.1248 6.1248 6.6825 6.6825 7.1810 7.1810 7.3766 7.3766 7.3936 7.3936 11.0803 11.0803 11.6458 11.6458 12.2340 12.2340 12.3291 12.3291 k = 0.0000 0.0000 0.0782 ( 2762 PWs) bands (ev): -10.3631 -10.3631 -9.0123 -9.0123 -8.9675 -8.9675 -7.9653 -7.9653 2.4513 2.4513 2.8059 2.8059 2.8697 2.8697 2.8762 2.8762 4.6449 4.6449 4.7141 4.7141 6.1527 6.1527 6.1587 6.1587 6.6262 6.6262 7.1321 7.1321 7.3779 7.3779 7.3953 7.3953 11.0890 11.0890 11.6587 11.6587 12.2225 12.2225 12.3276 12.3276 k = 0.0000 0.0000 0.0894 ( 2754 PWs) bands (ev): -10.3513 -10.3513 -9.0282 -9.0282 -8.9588 -8.9588 -7.9770 -7.9770 2.4829 2.4829 2.8442 2.8442 2.8802 2.8802 2.8862 2.8862 4.6053 4.6053 4.6716 4.6716 6.1872 6.1872 6.1949 6.1949 6.5628 6.5628 7.0762 7.0762 7.3796 7.3796 7.3971 7.3971 11.0989 11.0989 11.6734 11.6734 12.2095 12.2095 12.3264 12.3264 k = 0.0000 0.0000 0.1006 ( 2754 PWs) bands (ev): -10.3381 -10.3381 -9.0461 -9.0461 -8.9490 -8.9490 -7.9902 -7.9902 2.5187 2.5187 2.8864 2.8864 2.8928 2.8928 2.8975 2.8975 4.5629 4.5629 4.6265 4.6265 6.2237 6.2237 6.2328 6.2328 6.4929 6.4929 7.0138 7.0138 7.3815 7.3815 7.3991 7.3991 11.1102 11.1102 11.6898 11.6898 12.1949 12.1949 12.3255 12.3255 k = 0.0000 0.0000 0.1118 ( 2754 PWs) bands (ev): -10.3233 -10.3233 -9.0658 -9.0658 -8.9381 -8.9381 -8.0047 -8.0047 2.5585 2.5585 2.9048 2.9048 2.9101 2.9101 2.9354 2.9354 4.5184 4.5184 4.5792 4.5792 6.2614 6.2614 6.2713 6.2713 6.4173 6.4173 6.9451 6.9451 7.3837 7.3837 7.4013 7.4013 11.1227 11.1227 11.7079 11.7079 12.1787 12.1787 12.3251 12.3251 k = 0.0000 0.0000 0.1230 ( 2754 PWs) bands (ev): -10.3071 -10.3071 -9.0872 -9.0872 -8.9261 -8.9261 -8.0205 -8.0205 2.6025 2.6025 2.9194 2.9194 2.9240 2.9240 2.9876 2.9876 4.4721 4.4721 4.5302 4.5302 6.3000 6.3000 6.3046 6.3046 6.3422 6.3422 6.8707 6.8707 7.3861 7.3861 7.4036 7.4036 11.1365 11.1365 11.7275 11.7275 12.1611 12.1611 12.3252 12.3252 k = 0.0000 0.0000 0.1341 ( 2762 PWs) bands (ev): -10.2895 -10.2895 -9.1104 -9.1104 -8.9131 -8.9131 -8.0376 -8.0376 2.6504 2.6504 2.9353 2.9353 2.9393 2.9393 3.0443 3.0443 4.4246 4.4246 4.4801 4.4801 6.2446 6.2446 6.3390 6.3390 6.3553 6.3553 6.7908 6.7908 7.3886 7.3886 7.4059 7.4059 11.1514 11.1514 11.7486 11.7486 12.1421 12.1421 12.3256 12.3256 k = 0.0000 0.0000 0.1453 ( 2758 PWs) bands (ev): -10.2704 -10.2704 -9.1351 -9.1351 -8.8990 -8.8990 -8.0559 -8.0559 2.7024 2.7024 2.9526 2.9526 2.9558 2.9558 3.1052 3.1052 4.3760 4.3760 4.4290 4.4290 6.1545 6.1545 6.3780 6.3780 6.3940 6.3940 6.7060 6.7060 7.3912 7.3912 7.4083 7.4083 11.1676 11.1676 11.7710 11.7710 12.1218 12.1218 12.3264 12.3264 k = 0.0000 0.0000 0.1565 ( 2758 PWs) bands (ev): -10.2500 -10.2500 -9.1614 -9.1614 -8.8838 -8.8838 -8.0753 -8.0753 2.7582 2.7582 2.9711 2.9711 2.9736 2.9736 3.1703 3.1703 4.3269 4.3269 4.3773 4.3773 6.0595 6.0595 6.4167 6.4167 6.4329 6.4329 6.6167 6.6167 7.3939 7.3939 7.4107 7.4107 11.1849 11.1849 11.7946 11.7946 12.1002 12.1002 12.3274 12.3274 k = 0.0000 0.0000 0.1677 ( 2762 PWs) bands (ev): -10.2283 -10.2283 -9.1891 -9.1891 -8.8677 -8.8677 -8.0957 -8.0957 2.8178 2.8178 2.9910 2.9910 2.9926 2.9926 3.2394 3.2394 4.2773 4.2773 4.3253 4.3253 5.9607 5.9607 6.4547 6.4547 6.4706 6.4706 6.5238 6.5238 7.3967 7.3967 7.4131 7.4131 11.2034 11.2034 11.8192 11.8192 12.0773 12.0773 12.3285 12.3285 k = 0.0000 0.0000 0.1788 ( 2762 PWs) bands (ev): -10.2052 -10.2052 -9.2180 -9.2180 -8.8507 -8.8507 -8.1172 -8.1172 2.8811 2.8811 3.0121 3.0121 3.0129 3.0129 3.3123 3.3123 4.2276 4.2276 4.2732 4.2732 5.8589 5.8589 6.4251 6.4251 6.4918 6.4918 6.5093 6.5093 7.3994 7.3994 7.4154 7.4154 11.2229 11.2229 11.8449 11.8449 12.0534 12.0534 12.3296 12.3296 k = 0.0000 0.0000 0.1900 ( 2762 PWs) bands (ev): -10.1809 -10.1809 -9.2482 -9.2482 -8.8326 -8.8326 -8.1395 -8.1395 2.9481 2.9481 3.0344 3.0344 3.0346 3.0346 3.3890 3.3890 4.1779 4.1779 4.2212 4.2212 5.7543 5.7543 6.3249 6.3249 6.5277 6.5277 6.5449 6.5449 7.4022 7.4022 7.4177 7.4177 11.2435 11.2435 11.8712 11.8712 12.0284 12.0284 12.3304 12.3304 k = 0.0000 0.0000 0.2012 ( 2754 PWs) bands (ev): -10.1554 -10.1554 -9.2795 -9.2795 -8.8137 -8.8137 -8.1627 -8.1627 3.0183 3.0183 3.0570 3.0570 3.0584 3.0584 3.4692 3.4692 4.1284 4.1284 4.1695 4.1695 5.6476 5.6476 6.2214 6.2214 6.5622 6.5622 6.5792 6.5792 7.4049 7.4049 7.4198 7.4198 11.2652 11.2652 11.8982 11.8982 12.0024 12.0024 12.3308 12.3308 k = 0.0000 0.0000 0.2124 ( 2746 PWs) bands (ev): -10.1287 -10.1287 -9.3118 -9.3118 -8.7939 -8.7939 -8.1866 -8.1866 3.0807 3.0807 3.0808 3.0808 3.0948 3.0948 3.5528 3.5528 4.0794 4.0794 4.1183 4.1183 5.5390 5.5390 6.1154 6.1154 6.5951 6.5951 6.6117 6.6117 7.4075 7.4075 7.4218 7.4218 11.2878 11.2878 11.9257 11.9257 11.9756 11.9756 12.3306 12.3306 k = 0.0000 0.0000 0.2236 ( 2746 PWs) bands (ev): -10.1009 -10.1009 -9.3449 -9.3449 -8.7733 -8.7733 -8.2112 -8.2112 3.1057 3.1057 3.1081 3.1081 3.1707 3.1707 3.6396 3.6396 4.0311 4.0311 4.0676 4.0676 5.4289 5.4289 6.0072 6.0072 6.6262 6.6262 6.6423 6.6423 7.4100 7.4100 7.4236 7.4236 11.3113 11.3113 11.9480 11.9480 11.9534 11.9534 12.3297 12.3297 k = 0.0000 0.0000 0.2347 ( 2734 PWs) bands (ev): -10.0721 -10.0721 -9.3789 -9.3789 -8.7519 -8.7519 -8.2364 -8.2364 3.1316 3.1316 3.1351 3.1351 3.2511 3.2511 3.7295 3.7295 3.9835 3.9835 4.0178 4.0178 5.3177 5.3177 5.8971 5.8971 6.6553 6.6553 6.6707 6.6707 7.4124 7.4124 7.4252 7.4252 11.3358 11.3358 11.9197 11.9197 11.9813 11.9813 12.3277 12.3277 k = 0.0000 0.0000 0.2459 ( 2726 PWs) bands (ev): -10.0422 -10.0422 -9.4135 -9.4135 -8.7297 -8.7297 -8.2621 -8.2621 3.1584 3.1584 3.1630 3.1630 3.3348 3.3348 3.8222 3.8222 3.9370 3.9370 3.9690 3.9690 5.2057 5.2057 5.7855 5.7855 6.6823 6.6823 6.6968 6.6968 7.4147 7.4147 7.4266 7.4266 11.3611 11.3611 11.8908 11.8908 12.0090 12.0090 12.3246 12.3246 k = 0.0000 0.0000 0.2571 ( 2726 PWs) bands (ev): -10.0114 -10.0114 -9.4487 -9.4487 -8.7068 -8.7068 -8.2883 -8.2883 3.1860 3.1860 3.1915 3.1915 3.4214 3.4214 3.8905 3.8905 3.9190 3.9190 3.9213 3.9213 5.0933 5.0933 5.6727 5.6727 6.7070 6.7070 6.7204 6.7204 7.4169 7.4169 7.4277 7.4277 11.3872 11.3872 11.8614 11.8614 12.0365 12.0365 12.3201 12.3201 k = 0.0000 0.0000 0.2683 ( 2726 PWs) bands (ev): -9.9797 -9.9797 -9.4844 -9.4844 -8.6833 -8.6833 -8.3148 -8.3148 3.2141 3.2141 3.2206 3.2206 3.5108 3.5108 3.8476 3.8476 3.8751 3.8751 4.0164 4.0164 4.9806 4.9806 5.5591 5.5591 6.7293 6.7293 6.7414 6.7414 7.4189 7.4189 7.4286 7.4286 11.4140 11.4140 11.8315 11.8315 12.0636 12.0636 12.3143 12.3143 k = 0.0000 0.0000 0.2794 ( 2726 PWs) bands (ev): -9.9472 -9.9472 -9.5204 -9.5204 -8.6591 -8.6591 -8.3416 -8.3416 3.2426 3.2426 3.2498 3.2498 3.6026 3.6026 3.8062 3.8062 3.8307 3.8307 4.1169 4.1169 4.8680 4.8680 5.4448 5.4448 6.7490 6.7490 6.7598 6.7598 7.4208 7.4208 7.4293 7.4293 11.4415 11.4415 11.8013 11.8013 12.0901 12.0901 12.3068 12.3068 k = 0.0000 0.0000 0.2906 ( 2714 PWs) bands (ev): -9.9140 -9.9140 -9.5567 -9.5567 -8.6344 -8.6344 -8.3686 -8.3686 3.2709 3.2709 3.2787 3.2787 3.6948 3.6948 3.7694 3.7694 3.7886 3.7886 4.2198 4.2198 4.7558 4.7558 5.3302 5.3302 6.7661 6.7661 6.7753 6.7753 7.4225 7.4225 7.4297 7.4297 11.4697 11.4697 11.7708 11.7708 12.1157 12.1157 12.2978 12.2978 k = 0.0000 0.0000 0.3018 ( 2718 PWs) bands (ev): -9.8800 -9.8800 -9.5932 -9.5932 -8.6091 -8.6091 -8.3958 -8.3958 3.2985 3.2985 3.3065 3.3065 3.7250 3.7250 3.7494 3.7494 3.8004 3.8004 4.3247 4.3247 4.6441 4.6441 5.2156 5.2156 6.7804 6.7804 6.7879 6.7879 7.4240 7.4240 7.4299 7.4299 11.4984 11.4984 11.7402 11.7402 12.1404 12.1404 12.2870 12.2870 k = 0.0000 0.0000 0.3130 ( 2710 PWs) bands (ev): -9.8455 -9.8455 -9.6298 -9.6298 -8.5834 -8.5834 -8.4229 -8.4229 3.3241 3.3241 3.3317 3.3317 3.6961 3.6961 3.7142 3.7142 3.8975 3.8975 4.4315 4.4315 4.5333 4.5333 5.1012 5.1012 6.7918 6.7918 6.7976 6.7976 7.4254 7.4254 7.4299 7.4299 11.5276 11.5276 11.7095 11.7095 12.1639 12.1639 12.2744 12.2744 k = 0.0000 0.0000 0.3242 ( 2714 PWs) bands (ev): -9.8104 -9.8104 -9.6663 -9.6663 -8.5573 -8.5573 -8.4501 -8.4501 3.3462 3.3462 3.3525 3.3525 3.6719 3.6719 3.6849 3.6849 3.9988 3.9988 4.4234 4.4234 4.5400 4.5400 4.9872 4.9872 6.8004 6.8004 6.8042 6.8042 7.4266 7.4266 7.4296 7.4296 11.5572 11.5572 11.6787 11.6787 12.1862 12.1862 12.2602 12.2602 k = 0.0000 0.0000 0.3353 ( 2714 PWs) bands (ev): -9.7748 -9.7748 -9.7027 -9.7027 -8.5309 -8.5309 -8.4772 -8.4772 3.3623 3.3623 3.3659 3.3659 3.6568 3.6568 3.6638 3.6638 4.1023 4.1023 4.3149 4.3149 4.6501 4.6501 4.8738 4.8738 6.8059 6.8059 6.8078 6.8078 7.4276 7.4276 7.4292 7.4292 11.5872 11.5872 11.6480 11.6480 12.2071 12.2071 12.2441 12.2441 k = 0.0000 0.0000 0.3465 ( 2710 PWs) bands (ev): -9.7389 -9.7389 -9.7389 -9.7389 -8.5042 -8.5042 -8.5042 -8.5042 3.3695 3.3695 3.3695 3.3695 3.6539 3.6539 3.6539 3.6539 4.2078 4.2078 4.2078 4.2078 4.7614 4.7614 4.7614 4.7614 6.8084 6.8084 6.8084 6.8084 7.4285 7.4285 7.4285 7.4285 11.6175 11.6175 11.6175 11.6175 12.2264 12.2264 12.2264 12.2264 k = 0.0000 0.0000 0.3465 ( 2710 PWs) bands (ev): -9.7389 -9.7389 -9.7389 -9.7389 -8.5042 -8.5042 -8.5042 -8.5042 3.3695 3.3695 3.3695 3.3695 3.6539 3.6539 3.6539 3.6539 4.2078 4.2078 4.2078 4.2078 4.7614 4.7614 4.7614 4.7614 6.8084 6.8084 6.8084 6.8084 7.4285 7.4285 7.4285 7.4285 11.6175 11.6175 11.6175 11.6175 12.2264 12.2264 12.2264 12.2264 k = 0.0000 0.0114 0.3465 ( 2714 PWs) bands (ev): -9.7387 -9.7387 -9.7382 -9.7382 -8.5047 -8.5047 -8.5041 -8.5041 3.3689 3.3689 3.3700 3.3700 3.6513 3.6513 3.6541 3.6541 4.2085 4.2085 4.2117 4.2117 4.7629 4.7629 4.7634 4.7634 6.8063 6.8063 6.8077 6.8077 7.4262 7.4262 7.4272 7.4272 11.6173 11.6173 11.6193 11.6193 12.2251 12.2251 12.2278 12.2278 k = 0.0000 0.0227 0.3465 ( 2716 PWs) bands (ev): -9.7374 -9.7374 -9.7364 -9.7364 -8.5058 -8.5058 -8.5046 -8.5046 3.3676 3.3676 3.3713 3.3713 3.6438 3.6438 3.6544 3.6544 4.2109 4.2109 4.2230 4.2230 4.7678 4.7678 4.7689 4.7689 6.8002 6.8002 6.8053 6.8053 7.4194 7.4194 7.4231 7.4231 11.6167 11.6167 11.6247 11.6247 12.2230 12.2230 12.2303 12.2303 k = 0.0000 0.0341 0.3465 ( 2712 PWs) bands (ev): -9.7353 -9.7353 -9.7336 -9.7336 -8.5074 -8.5074 -8.5054 -8.5054 3.3656 3.3656 3.3734 3.3734 3.6322 3.6322 3.6550 3.6550 4.2149 4.2149 4.2411 4.2411 4.7760 4.7760 4.7778 4.7778 6.7900 6.7900 6.8014 6.8014 7.4081 7.4081 7.4164 7.4164 11.6157 11.6157 11.6336 11.6336 12.2195 12.2195 12.2341 12.2341 k = 0.0000 0.0455 0.3465 ( 2718 PWs) bands (ev): -9.7322 -9.7322 -9.7298 -9.7298 -8.5096 -8.5096 -8.5066 -8.5066 3.3629 3.3629 3.3763 3.3763 3.6172 3.6172 3.6558 3.6558 4.2204 4.2204 4.2651 4.2651 4.7876 4.7876 4.7901 4.7901 6.7760 6.7760 6.7959 6.7959 7.3926 7.3926 7.4071 7.4071 11.6143 11.6143 11.6459 11.6459 12.2148 12.2148 12.2392 12.2392 k = 0.0000 0.0568 0.3465 ( 2722 PWs) bands (ev): -9.7283 -9.7283 -9.7250 -9.7250 -8.5124 -8.5124 -8.5082 -8.5082 3.3597 3.3597 3.3800 3.3800 3.5999 3.5999 3.6569 3.6569 4.2274 4.2274 4.2940 4.2940 4.8024 4.8024 4.8057 4.8057 6.7581 6.7581 6.7888 6.7888 7.3729 7.3729 7.3953 7.3953 11.6126 11.6126 11.6612 11.6612 12.2085 12.2085 12.2454 12.2454 k = 0.0000 0.0682 0.3465 ( 2718 PWs) bands (ev): -9.7235 -9.7235 -9.7191 -9.7191 -8.5158 -8.5158 -8.5101 -8.5101 3.3561 3.3561 3.3846 3.3846 3.5811 3.5811 3.6582 3.6582 4.2360 4.2360 4.3268 4.3268 4.8204 4.8204 4.8242 4.8242 6.7365 6.7365 6.7803 6.7803 7.3492 7.3492 7.3811 7.3811 11.6106 11.6106 11.6794 11.6794 12.2007 12.2007 12.2527 12.2527 k = 0.0000 0.0795 0.3465 ( 2724 PWs) bands (ev): -9.7179 -9.7179 -9.7123 -9.7123 -8.5198 -8.5198 -8.5124 -8.5124 3.3522 3.3522 3.3899 3.3899 3.5615 3.5615 3.6597 3.6597 4.2459 4.2459 4.3627 4.3627 4.8415 4.8415 4.8455 4.8455 6.7115 6.7115 6.7703 6.7703 7.3219 7.3219 7.3648 7.3648 11.6083 11.6083 11.7002 11.7002 12.1914 12.1914 12.2607 12.2607 k = 0.0000 0.0909 0.3465 ( 2732 PWs) bands (ev): -9.7115 -9.7115 -9.7045 -9.7045 -8.5243 -8.5243 -8.5149 -8.5149 3.3482 3.3482 3.3959 3.3959 3.5418 3.5418 3.6614 3.6614 4.2573 4.2573 4.4011 4.4011 4.8657 4.8657 4.8693 4.8693 6.6831 6.6831 6.7589 6.7589 7.2912 7.2912 7.3464 7.3464 11.6059 11.6059 11.7232 11.7232 12.1803 12.1803 12.2691 12.2691 k = 0.0000 0.1023 0.3465 ( 2728 PWs) bands (ev): -9.7043 -9.7043 -9.6958 -9.6958 -8.5293 -8.5293 -8.5178 -8.5178 3.3443 3.3443 3.4026 3.4026 3.5224 3.5224 3.6634 3.6634 4.2700 4.2700 4.4414 4.4414 4.8929 4.8929 4.8954 4.8954 6.6516 6.6516 6.7461 6.7461 7.2574 7.2574 7.3262 7.3262 11.6034 11.6034 11.7480 11.7480 12.1676 12.1676 12.2778 12.2778 k = 0.0000 0.1136 0.3465 ( 2732 PWs) bands (ev): -9.6965 -9.6965 -9.6862 -9.6862 -8.5348 -8.5348 -8.5209 -8.5209 3.3406 3.3406 3.4100 3.4100 3.5039 3.5039 3.6656 3.6656 4.2839 4.2839 4.4832 4.4832 4.9224 4.9224 4.9238 4.9238 6.6172 6.6172 6.7319 6.7319 7.2208 7.2208 7.3044 7.3044 11.6008 11.6008 11.7742 11.7742 12.1532 12.1532 12.2862 12.2862 k = 0.0000 0.1250 0.3465 ( 2736 PWs) bands (ev): -9.6879 -9.6879 -9.6758 -9.6758 -8.5407 -8.5407 -8.5244 -8.5244 3.3373 3.3373 3.4178 3.4178 3.4865 3.4865 3.6680 3.6680 4.2991 4.2991 4.5263 4.5263 4.9526 4.9526 4.9558 4.9558 6.5802 6.5802 6.7165 6.7165 7.1817 7.1817 7.2813 7.2813 11.5983 11.5983 11.8015 11.8015 12.1371 12.1371 12.2943 12.2943 k = 0.0000 0.1364 0.3465 ( 2736 PWs) bands (ev): -9.6787 -9.6787 -9.6646 -9.6646 -8.5471 -8.5471 -8.5281 -8.5281 3.3345 3.3345 3.4256 3.4256 3.4710 3.4710 3.6706 3.6706 4.3155 4.3155 4.5702 4.5702 4.9835 4.9835 4.9907 4.9907 6.5408 6.5408 6.6999 6.6999 7.1405 7.1405 7.2569 7.2569 11.5958 11.5958 11.8294 11.8294 12.1193 12.1193 12.3015 12.3015 k = 0.0000 0.1477 0.3465 ( 2728 PWs) bands (ev): -9.6689 -9.6689 -9.6527 -9.6527 -8.5538 -8.5538 -8.5320 -8.5320 3.3323 3.3323 3.4319 3.4319 3.4590 3.4590 3.6735 3.6735 4.3329 4.3329 4.6149 4.6149 5.0155 5.0155 5.0279 5.0279 6.4993 6.4993 6.6822 6.6822 7.0974 7.0974 7.2317 7.2317 11.5936 11.5936 11.8575 11.8575 12.0999 12.0999 12.3076 12.3076 k = 0.0000 0.1591 0.3465 ( 2728 PWs) bands (ev): -9.6586 -9.6586 -9.6402 -9.6402 -8.5609 -8.5609 -8.5361 -8.5361 3.3309 3.3309 3.4308 3.4308 3.4564 3.4564 3.6765 3.6765 4.3514 4.3514 4.6602 4.6602 5.0481 5.0481 5.0671 5.0671 6.4560 6.4560 6.6634 6.6634 7.0528 7.0528 7.2058 7.2058 11.5916 11.5916 11.8853 11.8853 12.0791 12.0791 12.3121 12.3121 k = 0.0000 0.1705 0.3465 ( 2728 PWs) bands (ev): -9.6477 -9.6477 -9.6271 -9.6271 -8.5682 -8.5682 -8.5405 -8.5405 3.3302 3.3302 3.4222 3.4222 3.4634 3.4634 3.6798 3.6798 4.3708 4.3708 4.7060 4.7060 5.0811 5.0811 5.1080 5.1080 6.4110 6.4110 6.6437 6.6437 7.0070 7.0070 7.1794 7.1794 11.5899 11.5899 11.9123 11.9123 12.0572 12.0572 12.3149 12.3149 k = 0.0000 0.1818 0.3465 ( 2740 PWs) bands (ev): -9.6365 -9.6365 -9.6134 -9.6134 -8.5758 -8.5758 -8.5450 -8.5450 3.3304 3.3304 3.4126 3.4126 3.4735 3.4735 3.6832 3.6832 4.3911 4.3911 4.7521 4.7521 5.1143 5.1143 5.1503 5.1503 6.3648 6.3648 6.6230 6.6230 6.9602 6.9602 7.1528 7.1528 11.5887 11.5887 11.9377 11.9377 12.0347 12.0347 12.3156 12.3156 k = 0.0000 0.1932 0.3465 ( 2740 PWs) bands (ev): -9.6248 -9.6248 -9.5994 -9.5994 -8.5836 -8.5836 -8.5497 -8.5497 3.3316 3.3316 3.4039 3.4039 3.4848 3.4848 3.6868 3.6868 4.4121 4.4121 4.7984 4.7984 5.1473 5.1473 5.1936 5.1936 6.3176 6.3176 6.6016 6.6016 6.9129 6.9129 7.1262 7.1262 11.5879 11.5879 11.9590 11.9590 12.0141 12.0141 12.3139 12.3139 k = 0.0000 0.2045 0.3465 ( 2740 PWs) bands (ev): -9.6128 -9.6128 -9.5849 -9.5849 -8.5916 -8.5916 -8.5545 -8.5545 3.3336 3.3336 3.3966 3.3966 3.4968 3.4968 3.6906 3.6906 4.4339 4.4339 4.8449 4.8449 5.1799 5.1799 5.2378 5.2378 6.2698 6.2698 6.5794 6.5794 6.8651 6.8651 7.0997 7.0997 11.5878 11.5878 11.9642 11.9642 12.0069 12.0069 12.3096 12.3096 k = 0.0000 0.2159 0.3465 ( 2740 PWs) bands (ev): -9.6006 -9.6006 -9.5702 -9.5702 -8.5996 -8.5996 -8.5595 -8.5595 3.3366 3.3366 3.3907 3.3907 3.5093 3.5093 3.6945 3.6945 4.4564 4.4564 4.8913 4.8913 5.2120 5.2120 5.2824 5.2824 6.2216 6.2216 6.5566 6.5566 6.8173 6.8173 7.0737 7.0737 11.5882 11.5882 11.9462 11.9462 12.0207 12.0207 12.3025 12.3025 k = 0.0000 0.2273 0.3465 ( 2738 PWs) bands (ev): -9.5881 -9.5881 -9.5553 -9.5553 -8.6077 -8.6077 -8.5645 -8.5645 3.3406 3.3406 3.3864 3.3864 3.5222 3.5222 3.6986 3.6986 4.4794 4.4794 4.9376 4.9376 5.2432 5.2432 5.3272 5.3272 6.1735 6.1735 6.5332 6.5332 6.7696 6.7696 7.0483 7.0483 11.5894 11.5894 11.9212 11.9212 12.0388 12.0388 12.2923 12.2923 k = 0.0000 0.2386 0.3465 ( 2746 PWs) bands (ev): -9.5754 -9.5754 -9.5403 -9.5403 -8.6157 -8.6157 -8.5697 -8.5697 3.3454 3.3454 3.3835 3.3835 3.5354 3.5354 3.7028 3.7028 4.5028 4.5028 4.9836 4.9836 5.2733 5.2733 5.3717 5.3717 6.1260 6.1260 6.5094 6.5094 6.7223 6.7223 7.0235 7.0235 11.5913 11.5913 11.8945 11.8945 12.0561 12.0561 12.2791 12.2791 k = 0.0000 0.2500 0.3465 ( 2742 PWs) bands (ev): -9.5627 -9.5627 -9.5253 -9.5253 -8.6237 -8.6237 -8.5749 -8.5749 3.3511 3.3511 3.3821 3.3821 3.5489 3.5489 3.7072 3.7072 4.5266 4.5266 5.0291 5.0291 5.3023 5.3023 5.4154 5.4154 6.0796 6.0796 6.4854 6.4854 6.6756 6.6756 6.9996 6.9996 11.5941 11.5941 11.8672 11.8672 12.0714 12.0714 12.2628 12.2628 k = 0.0000 0.2614 0.3465 ( 2742 PWs) bands (ev): -9.5499 -9.5499 -9.5103 -9.5103 -8.6315 -8.6315 -8.5802 -8.5802 3.3576 3.3576 3.3821 3.3821 3.5625 3.5625 3.7116 3.7116 4.5506 4.5506 5.0738 5.0738 5.3299 5.3299 5.4577 5.4577 6.0351 6.0351 6.4611 6.4611 6.6298 6.6298 6.9767 6.9767 11.5977 11.5977 11.8397 11.8397 12.0845 12.0845 12.2433 12.2433 k = 0.0000 0.2727 0.3465 ( 2750 PWs) bands (ev): -9.5371 -9.5371 -9.4956 -9.4956 -8.6391 -8.6391 -8.5855 -8.5855 3.3649 3.3649 3.3834 3.3834 3.5762 3.5762 3.7161 3.7161 4.5749 4.5749 5.1174 5.1174 5.3561 5.3561 5.4975 5.4975 5.9938 5.9938 6.4367 6.4367 6.5850 6.5850 6.9547 6.9547 11.6022 11.6022 11.8124 11.8124 12.0950 12.0950 12.2209 12.2209 k = 0.0000 0.2841 0.3465 ( 2750 PWs) bands (ev): -9.5244 -9.5244 -9.4810 -9.4810 -8.6465 -8.6465 -8.5909 -8.5909 3.3727 3.3727 3.3861 3.3861 3.5899 3.5899 3.7207 3.7207 4.5992 4.5992 5.1597 5.1597 5.3807 5.3807 5.5330 5.5330 5.9575 5.9575 6.4123 6.4123 6.5413 6.5413 6.9337 6.9337 11.6077 11.6077 11.7854 11.7854 12.1027 12.1027 12.1958 12.1958 k = 0.0000 0.2955 0.3465 ( 2744 PWs) bands (ev): -9.5117 -9.5117 -9.4669 -9.4669 -8.6535 -8.6535 -8.5963 -8.5963 3.3809 3.3809 3.3900 3.3900 3.6036 3.6036 3.7253 3.7253 4.6236 4.6236 5.2003 5.2003 5.4037 5.4037 5.5618 5.5618 5.9289 5.9289 6.3880 6.3880 6.4991 6.4991 6.9138 6.9138 11.6141 11.6141 11.7591 11.7591 12.1072 12.1072 12.1685 12.1685 k = 0.0000 0.3068 0.3465 ( 2744 PWs) bands (ev): -9.4993 -9.4993 -9.4532 -9.4532 -8.6602 -8.6602 -8.6017 -8.6017 3.3892 3.3892 3.3953 3.3953 3.6172 3.6172 3.7299 3.7299 4.6480 4.6480 5.2389 5.2389 5.4250 5.4250 5.5803 5.5803 5.9120 5.9120 6.3640 6.3640 6.4584 6.4584 6.8948 6.8948 11.6215 11.6215 11.7334 11.7334 12.1064 12.1064 12.1413 12.1413 k = 0.0000 0.3182 0.3465 ( 2748 PWs) bands (ev): -9.4870 -9.4870 -9.4400 -9.4400 -8.6664 -8.6664 -8.6071 -8.6071 3.3970 3.3970 3.4024 3.4024 3.6306 3.6306 3.7344 3.7344 4.6723 4.6723 5.2751 5.2751 5.4447 5.4447 5.5852 5.5852 5.9101 5.9101 6.3404 6.3404 6.4195 6.4195 6.8766 6.8766 11.6297 11.6297 11.7087 11.7087 12.0914 12.0914 12.1235 12.1235 k = 0.0000 0.3295 0.3465 ( 2746 PWs) bands (ev): -9.4750 -9.4750 -9.4275 -9.4275 -8.6722 -8.6722 -8.6125 -8.6125 3.4043 3.4043 3.4111 3.4111 3.6437 3.6437 3.7389 3.7389 4.6965 4.6965 5.3084 5.3084 5.4626 5.4626 5.5764 5.5764 5.9236 5.9236 6.3173 6.3173 6.3824 6.3824 6.8593 6.8593 11.6387 11.6387 11.6854 11.6854 12.0609 12.0609 12.1168 12.1168 k = 0.0000 0.3409 0.3465 ( 2744 PWs) bands (ev): -9.4633 -9.4633 -9.4157 -9.4157 -8.6774 -8.6774 -8.6178 -8.6178 3.4117 3.4117 3.4204 3.4204 3.6565 3.6565 3.7433 3.7433 4.7205 4.7205 5.3381 5.3381 5.4789 5.4789 5.5576 5.5576 5.9496 5.9496 6.2949 6.2949 6.3473 6.3473 6.8425 6.8425 11.6468 11.6468 11.6651 11.6651 12.0254 12.0254 12.1112 12.1112 k = 0.0000 0.3523 0.3465 ( 2742 PWs) bands (ev): -9.4519 -9.4519 -9.4047 -9.4047 -8.6820 -8.6820 -8.6232 -8.6232 3.4193 3.4193 3.4299 3.4299 3.6688 3.6688 3.7476 3.7476 4.7443 4.7443 5.3627 5.3627 5.4933 5.4933 5.5343 5.5343 5.9840 5.9840 6.2734 6.2734 6.3143 6.3143 6.8262 6.8262 11.6379 11.6379 11.6641 11.6641 11.9879 11.9879 12.1042 12.1042 k = 0.0000 0.3636 0.3465 ( 2754 PWs) bands (ev): -9.4410 -9.4410 -9.3946 -9.3946 -8.6860 -8.6860 -8.6285 -8.6285 3.4273 3.4273 3.4393 3.4393 3.6807 3.6807 3.7517 3.7517 4.7680 4.7680 5.3793 5.3793 5.5028 5.5028 5.5156 5.5156 6.0234 6.0234 6.2530 6.2530 6.2836 6.2836 6.8100 6.8100 11.6193 11.6193 11.6752 11.6752 11.9494 11.9494 12.0954 12.0954 k = 0.0000 0.3750 0.3465 ( 2754 PWs) bands (ev): -9.4304 -9.4304 -9.3854 -9.3854 -8.6894 -8.6894 -8.6338 -8.6338 3.4354 3.4354 3.4485 3.4485 3.6921 3.6921 3.7555 3.7555 4.7916 4.7916 5.3824 5.3824 5.4955 5.4955 5.5212 5.5212 6.0652 6.0652 6.2342 6.2342 6.2555 6.2555 6.7938 6.7938 11.6014 11.6014 11.6881 11.6881 11.9106 11.9106 12.0848 12.0848 k = 0.0000 0.3864 0.3465 ( 2754 PWs) bands (ev): -9.4203 -9.4203 -9.3772 -9.3772 -8.6921 -8.6921 -8.6390 -8.6390 3.4436 3.4436 3.4573 3.4573 3.7029 3.7029 3.7591 3.7591 4.8151 4.8151 5.3685 5.3685 5.4958 5.4958 5.5312 5.5312 6.1068 6.1068 6.2175 6.2175 6.2306 6.2306 6.7774 6.7774 11.5853 11.5853 11.7018 11.7018 11.8720 11.8720 12.0725 12.0725 k = 0.0000 0.3977 0.3465 ( 2760 PWs) bands (ev): -9.4108 -9.4108 -9.3701 -9.3701 -8.6942 -8.6942 -8.6442 -8.6442 3.4518 3.4518 3.4656 3.4656 3.7129 3.7129 3.7623 3.7623 4.8385 4.8385 5.3430 5.3430 5.5046 5.5046 5.5404 5.5404 6.1421 6.1421 6.2012 6.2012 6.2162 6.2162 6.7603 6.7603 11.5711 11.5711 11.7159 11.7159 11.8346 11.8346 12.0586 12.0586 k = 0.0000 0.4091 0.3465 ( 2760 PWs) bands (ev): -9.4017 -9.4017 -9.3640 -9.3640 -8.6955 -8.6955 -8.6493 -8.6493 3.4597 3.4597 3.4732 3.4732 3.7223 3.7223 3.7652 3.7652 4.8620 4.8620 5.3123 5.3123 5.5164 5.5164 5.5485 5.5485 6.1559 6.1559 6.1819 6.1819 6.2303 6.2303 6.7424 6.7424 11.5592 11.5592 11.7288 11.7288 11.8002 11.8002 12.0434 12.0434 k = 0.0000 0.4205 0.3465 ( 2752 PWs) bands (ev): -9.3933 -9.3933 -9.3589 -9.3589 -8.6962 -8.6962 -8.6543 -8.6543 3.4672 3.4672 3.4801 3.4801 3.7310 3.7310 3.7676 3.7676 4.8856 4.8856 5.2797 5.2797 5.5283 5.5283 5.5554 5.5554 6.1504 6.1504 6.1637 6.1637 6.2663 6.2663 6.7234 6.7234 11.5498 11.5498 11.7328 11.7328 11.7771 11.7771 12.0269 12.0269 k = 0.0000 0.4318 0.3465 ( 2756 PWs) bands (ev): -9.3854 -9.3854 -9.3550 -9.3550 -8.6962 -8.6962 -8.6592 -8.6592 3.4742 3.4742 3.4860 3.4860 3.7388 3.7388 3.7696 3.7696 4.9094 4.9094 5.2467 5.2467 5.5393 5.5393 5.5613 5.5613 6.1402 6.1402 6.1478 6.1478 6.3079 6.3079 6.7031 6.7031 11.5431 11.5431 11.7132 11.7132 11.7800 11.7800 12.0094 12.0094 k = 0.0000 0.4432 0.3465 ( 2756 PWs) bands (ev): -9.3783 -9.3783 -9.3522 -9.3522 -8.6956 -8.6956 -8.6639 -8.6639 3.4807 3.4807 3.4911 3.4911 3.7458 3.7458 3.7710 3.7710 4.9335 4.9335 5.2140 5.2140 5.5488 5.5488 5.5661 5.5661 6.1300 6.1300 6.1344 6.1344 6.3503 6.3503 6.6811 6.6811 11.5393 11.5393 11.6847 11.6847 11.7948 11.7948 11.9909 11.9909 k = 0.0000 0.4545 0.3465 ( 2756 PWs) bands (ev): -9.3718 -9.3718 -9.3505 -9.3505 -8.6944 -8.6944 -8.6685 -8.6685 3.4863 3.4863 3.4950 3.4950 3.7520 3.7520 3.7718 3.7718 4.9581 4.9581 5.1820 5.1820 5.5568 5.5568 5.5699 5.5699 6.1209 6.1209 6.1236 6.1236 6.3919 6.3919 6.6574 6.6574 11.5387 11.5387 11.6564 11.6564 11.8125 11.8125 11.9718 11.9718 k = 0.0000 0.4659 0.3465 ( 2758 PWs) bands (ev): -9.3661 -9.3661 -9.3498 -9.3498 -8.6926 -8.6926 -8.6729 -8.6729 3.4911 3.4911 3.4979 3.4979 3.7573 3.7573 3.7720 3.7720 4.9833 4.9833 5.1509 5.1509 5.5632 5.5632 5.5725 5.5725 6.1135 6.1135 6.1152 6.1152 6.4322 6.4322 6.6317 6.6317 11.5414 11.5414 11.6303 11.6303 11.8315 11.8315 11.9521 11.9521 k = 0.0000 0.4773 0.3465 ( 2754 PWs) bands (ev): -9.3611 -9.3611 -9.3501 -9.3501 -8.6903 -8.6903 -8.6770 -8.6770 3.4950 3.4950 3.4996 3.4996 3.7618 3.7618 3.7715 3.7715 5.0091 5.0091 5.1206 5.1206 5.5682 5.5682 5.5741 5.5741 6.1081 6.1081 6.1092 6.1092 6.4707 6.4707 6.6039 6.6039 11.5475 11.5475 11.6071 11.6071 11.8511 11.8511 11.9321 11.9321 k = 0.0000 0.4886 0.3465 ( 2752 PWs) bands (ev): -9.3570 -9.3570 -9.3515 -9.3515 -8.6876 -8.6876 -8.6809 -8.6809 3.4978 3.4978 3.5001 3.5001 3.7654 3.7654 3.7702 3.7702 5.0356 5.0356 5.0914 5.0914 5.5716 5.5716 5.5745 5.5745 6.1050 6.1050 6.1055 6.1055 6.5072 6.5072 6.5739 6.5739 11.5571 11.5571 11.5870 11.5870 11.8711 11.8711 11.9118 11.9118 k = 0.0000 0.5000 0.3465 ( 2756 PWs) bands (ev): -9.3538 -9.3538 -9.3538 -9.3538 -8.6844 -8.6844 -8.6844 -8.6844 3.4995 3.4995 3.4995 3.4995 3.7682 3.7682 3.7682 3.7682 5.0630 5.0630 5.0630 5.0630 5.5737 5.5737 5.5737 5.5737 6.1041 6.1041 6.1041 6.1041 6.5417 6.5417 6.5417 6.5417 11.5703 11.5703 11.5703 11.5703 11.8914 11.8914 11.8914 11.8914 k = 0.0000 0.5000 0.3465 ( 2756 PWs) bands (ev): -9.3538 -9.3538 -9.3538 -9.3538 -8.6844 -8.6844 -8.6844 -8.6844 3.4995 3.4995 3.4995 3.4995 3.7682 3.7682 3.7682 3.7682 5.0630 5.0630 5.0630 5.0630 5.5737 5.5737 5.5737 5.5737 6.1041 6.1041 6.1041 6.1041 6.5417 6.5417 6.5417 6.5417 11.5703 11.5703 11.5703 11.5703 11.8914 11.8914 11.8914 11.8914 k = 0.0114 0.5000 0.3465 ( 2752 PWs) bands (ev): -9.3535 -9.3535 -9.3529 -9.3529 -8.6849 -8.6849 -8.6844 -8.6844 3.5000 3.5000 3.5010 3.5010 3.7659 3.7659 3.7672 3.7672 5.0586 5.0586 5.0619 5.0619 5.5766 5.5766 5.5781 5.5781 6.1012 6.1012 6.1085 6.1085 6.5393 6.5393 6.5422 6.5422 11.5700 11.5700 11.5730 11.5730 11.8920 11.8920 11.8930 11.8930 k = 0.0227 0.5000 0.3465 ( 2752 PWs) bands (ev): -9.3520 -9.3520 -9.3509 -9.3509 -8.6859 -8.6859 -8.6850 -8.6850 3.5022 3.5022 3.5044 3.5044 3.7604 3.7604 3.7629 3.7629 5.0488 5.0488 5.0551 5.0551 5.5867 5.5867 5.5897 5.5897 6.0998 6.0998 6.1144 6.1144 6.5351 6.5351 6.5408 6.5408 11.5720 11.5720 11.5779 11.5779 11.8949 11.8949 11.8969 11.8969 k = 0.0341 0.5000 0.3465 ( 2752 PWs) bands (ev): -9.3494 -9.3494 -9.3477 -9.3477 -8.6873 -8.6873 -8.6860 -8.6860 3.5060 3.5060 3.5095 3.5095 3.7521 3.7521 3.7555 3.7555 5.0337 5.0337 5.0428 5.0428 5.6038 5.6038 5.6082 5.6082 6.0998 6.0998 6.1214 6.1214 6.5291 6.5291 6.5377 6.5377 11.5762 11.5762 11.5851 11.5851 11.9000 11.9000 11.9030 11.9030 k = 0.0455 0.5000 0.3465 ( 2752 PWs) bands (ev): -9.3456 -9.3456 -9.3434 -9.3434 -8.6892 -8.6892 -8.6874 -8.6874 3.5110 3.5110 3.5160 3.5160 3.7416 3.7416 3.7456 3.7456 5.0137 5.0137 5.0252 5.0252 5.6276 5.6276 5.6334 5.6334 6.1010 6.1010 6.1293 6.1293 6.5214 6.5214 6.5329 6.5329 11.5826 11.5826 11.5944 11.5944 11.9072 11.9072 11.9113 11.9113 k = 0.0568 0.5000 0.3465 ( 2752 PWs) bands (ev): -9.3406 -9.3406 -9.3379 -9.3379 -8.6916 -8.6916 -8.6894 -8.6894 3.5167 3.5167 3.5236 3.5236 3.7300 3.7300 3.7339 3.7339 4.9892 4.9892 5.0028 5.0028 5.6578 5.6578 5.6647 5.6647 6.1031 6.1031 6.1377 6.1377 6.5122 6.5122 6.5267 6.5267 11.5911 11.5911 11.6058 11.6058 11.9166 11.9166 11.9218 11.9218 k = 0.0682 0.5000 0.3465 ( 2748 PWs) bands (ev): -9.3346 -9.3346 -9.3313 -9.3313 -8.6945 -8.6945 -8.6918 -8.6918 3.5219 3.5219 3.5314 3.5314 3.7186 3.7186 3.7215 3.7215 4.9606 4.9606 4.9758 4.9758 5.6938 5.6938 5.7018 5.7018 6.1056 6.1056 6.1461 6.1461 6.5018 6.5018 6.5192 6.5192 11.6016 11.6016 11.6190 11.6190 11.9281 11.9281 11.9343 11.9343 k = 0.0795 0.5000 0.3465 ( 2744 PWs) bands (ev): -9.3275 -9.3275 -9.3237 -9.3237 -8.6977 -8.6977 -8.6947 -8.6947 3.5253 3.5253 3.5380 3.5380 3.7092 3.7092 3.7102 3.7102 4.9285 4.9285 4.9448 4.9448 5.7352 5.7352 5.7441 5.7441 6.1082 6.1082 6.1540 6.1540 6.4905 6.4905 6.5107 6.5107 11.6138 11.6138 11.6340 11.6340 11.9416 11.9416 11.9489 11.9489 k = 0.0909 0.5000 0.3465 ( 2744 PWs) bands (ev): -9.3193 -9.3193 -9.3150 -9.3150 -8.7015 -8.7015 -8.6981 -8.6981 3.5249 3.5249 3.5414 3.5414 3.7024 3.7024 3.7040 3.7040 4.8932 4.8932 4.9103 4.9103 5.7814 5.7814 5.7909 5.7909 6.1103 6.1103 6.1608 6.1608 6.4786 6.4786 6.5016 6.5016 11.6277 11.6277 11.6505 11.6505 11.9570 11.9570 11.9653 11.9653 k = 0.1023 0.5000 0.3465 ( 2748 PWs) bands (ev): -9.3101 -9.3101 -9.3054 -9.3054 -8.7056 -8.7056 -8.7018 -8.7018 3.5191 3.5191 3.5392 3.5392 3.7007 3.7007 3.7051 3.7051 4.8554 4.8554 4.8728 4.8728 5.8317 5.8317 5.8417 5.8417 6.1116 6.1116 6.1661 6.1661 6.4666 6.4666 6.4921 6.4921 11.6432 11.6432 11.6684 11.6684 11.9741 11.9741 11.9835 11.9835 k = 0.1136 0.5000 0.3465 ( 2748 PWs) bands (ev): -9.2999 -9.2999 -9.2948 -9.2948 -8.7100 -8.7100 -8.7059 -8.7059 3.5073 3.5073 3.5302 3.5302 3.7066 3.7066 3.7131 3.7131 4.8155 4.8155 4.8328 4.8328 5.8856 5.8856 5.8956 5.8956 6.1117 6.1117 6.1692 6.1692 6.4552 6.4552 6.4827 6.4827 11.6599 11.6599 11.6875 11.6875 11.9929 11.9929 12.0033 12.0033 k = 0.1250 0.5000 0.3465 ( 2748 PWs) bands (ev): -9.2889 -9.2889 -9.2833 -9.2833 -8.7149 -8.7149 -8.7105 -8.7105 3.4905 3.4905 3.5150 3.5150 3.7197 3.7197 3.7275 3.7275 4.7741 4.7741 4.7910 4.7910 5.9421 5.9421 5.9518 5.9518 6.1105 6.1105 6.1698 6.1698 6.4449 6.4449 6.4738 6.4738 11.6778 11.6778 11.7075 11.7075 12.0132 12.0132 12.0246 12.0246 k = 0.1364 0.5000 0.3465 ( 2744 PWs) bands (ev): -9.2769 -9.2769 -9.2709 -9.2709 -8.7200 -8.7200 -8.7154 -8.7154 3.4699 3.4699 3.4951 3.4951 3.7384 3.7384 3.7470 3.7470 4.7318 4.7318 4.7479 4.7479 6.0004 6.0004 6.0081 6.0081 6.1092 6.1092 6.1676 6.1676 6.4365 6.4365 6.4660 6.4660 11.6968 11.6968 11.7284 11.7284 12.0348 12.0348 12.0471 12.0471 k = 0.1477 0.5000 0.3465 ( 2740 PWs) bands (ev): -9.2642 -9.2642 -9.2578 -9.2578 -8.7255 -8.7255 -8.7206 -8.7206 3.4468 3.4468 3.4723 3.4723 3.7611 3.7611 3.7702 3.7702 4.6891 4.6891 4.7041 4.7041 6.0561 6.0561 6.0580 6.0580 6.1150 6.1150 6.1640 6.1640 6.4305 6.4305 6.4598 6.4598 11.7166 11.7166 11.7499 11.7499 12.0575 12.0575 12.0706 12.0706 k = 0.1591 0.5000 0.3465 ( 2748 PWs) bands (ev): -9.2507 -9.2507 -9.2439 -9.2439 -8.7313 -8.7313 -8.7261 -8.7261 3.4223 3.4223 3.4477 3.4477 3.7863 3.7863 3.7960 3.7960 4.6468 4.6468 4.6605 4.6605 6.0709 6.0709 6.1048 6.1048 6.1517 6.1517 6.1680 6.1680 6.4275 6.4275 6.4560 6.4560 11.7372 11.7372 11.7719 11.7719 12.0811 12.0811 12.0948 12.0948 k = 0.1705 0.5000 0.3465 ( 2748 PWs) bands (ev): -9.2365 -9.2365 -9.2294 -9.2294 -8.7372 -8.7372 -8.7319 -8.7319 3.3969 3.3969 3.4221 3.4221 3.8131 3.8131 3.8233 3.8233 4.6057 4.6057 4.6177 4.6177 6.0638 6.0638 6.1145 6.1145 6.2047 6.2047 6.2064 6.2064 6.4286 6.4286 6.4558 6.4558 11.7583 11.7583 11.7942 11.7942 12.1053 12.1053 12.1197 12.1197 k = 0.1818 0.5000 0.3465 ( 2752 PWs) bands (ev): -9.2217 -9.2217 -9.2143 -9.2143 -8.7434 -8.7434 -8.7379 -8.7379 3.3712 3.3712 3.3961 3.3961 3.8400 3.8400 3.8512 3.8512 4.5668 4.5668 4.5768 4.5768 6.0502 6.0502 6.1017 6.1017 6.2571 6.2571 6.2607 6.2607 6.4356 6.4356 6.4616 6.4616 11.7800 11.7800 11.8168 11.8168 12.1301 12.1301 12.1449 12.1449 k = 0.1932 0.5000 0.3465 ( 2744 PWs) bands (ev): -9.2063 -9.2063 -9.1987 -9.1987 -8.7498 -8.7498 -8.7442 -8.7442 3.3455 3.3455 3.3699 3.3699 3.8660 3.8660 3.8783 3.8783 4.5314 4.5314 4.5392 4.5392 6.0331 6.0331 6.0822 6.0822 6.3047 6.3047 6.3068 6.3068 6.4530 6.4530 6.4782 6.4782 11.8020 11.8020 11.8394 11.8394 12.1550 12.1550 12.1702 12.1702 k = 0.2045 0.5000 0.3465 ( 2740 PWs) bands (ev): -9.1905 -9.1905 -9.1827 -9.1827 -8.7563 -8.7563 -8.7506 -8.7506 3.3202 3.3202 3.3440 3.3440 3.8893 3.8893 3.9029 3.9029 4.5012 4.5012 4.5065 4.5065 6.0135 6.0135 6.0593 6.0593 6.3380 6.3380 6.3383 6.3383 6.4867 6.4867 6.5107 6.5107 11.8244 11.8244 11.8620 11.8620 12.1801 12.1801 12.1954 12.1954 k = 0.2159 0.5000 0.3465 ( 2736 PWs) bands (ev): -9.1743 -9.1743 -9.1663 -9.1663 -8.7629 -8.7629 -8.7571 -8.7571 3.2953 3.2953 3.3185 3.3185 3.9081 3.9081 3.9232 3.9232 4.4781 4.4781 4.4808 4.4808 5.9918 5.9918 6.0341 6.0341 6.3547 6.3547 6.3559 6.3559 6.5365 6.5365 6.5587 6.5587 11.8468 11.8468 11.8845 11.8845 12.2050 12.2050 12.2204 12.2204 k = 0.2273 0.5000 0.3465 ( 2740 PWs) bands (ev): -9.1578 -9.1578 -9.1496 -9.1496 -8.7696 -8.7696 -8.7638 -8.7638 3.2711 3.2711 3.2935 3.2935 3.9204 3.9204 3.9368 3.9368 4.4642 4.4642 4.4644 4.4644 5.9685 5.9685 6.0074 6.0074 6.3613 6.3613 6.3639 6.3639 6.5958 6.5958 6.6163 6.6163 11.8694 11.8694 11.9067 11.9067 12.2297 12.2297 12.2449 12.2449 k = 0.2386 0.5000 0.3465 ( 2744 PWs) bands (ev): -9.1411 -9.1411 -9.1328 -9.1328 -8.7763 -8.7763 -8.7706 -8.7706 3.2476 3.2476 3.2692 3.2692 3.9245 3.9245 3.9419 3.9419 4.4593 4.4593 4.4613 4.4613 5.9440 5.9440 5.9796 5.9796 6.3625 6.3625 6.3667 6.3667 6.6593 6.6593 6.6785 6.6785 11.8918 11.8918 11.9285 11.9285 12.2540 12.2540 12.2689 12.2689 k = 0.2500 0.5000 0.3465 ( 2744 PWs) bands (ev): -9.1243 -9.1243 -9.1158 -9.1158 -8.7831 -8.7831 -8.7773 -8.7773 3.2249 3.2249 3.2456 3.2456 3.9195 3.9195 3.9373 3.9373 4.4668 4.4668 4.4701 4.4701 5.9186 5.9186 5.9511 5.9511 6.3603 6.3603 6.3663 6.3663 6.7243 6.7243 6.7426 6.7426 11.9142 11.9142 11.9498 11.9498 12.2780 12.2780 12.2923 12.2923 k = 0.2614 0.5000 0.3465 ( 2736 PWs) bands (ev): -9.1074 -9.1074 -9.0989 -9.0989 -8.7897 -8.7897 -8.7841 -8.7841 3.2031 3.2031 3.2229 3.2229 3.9061 3.9061 3.9235 3.9235 4.4863 4.4863 4.4904 4.4904 5.8926 5.8926 5.9223 5.9223 6.3558 6.3558 6.3634 6.3634 6.7894 6.7894 6.8070 6.8070 11.9362 11.9362 11.9706 11.9706 12.3015 12.3015 12.3152 12.3152 k = 0.2727 0.5000 0.3465 ( 2736 PWs) bands (ev): -9.0905 -9.0905 -9.0820 -9.0820 -8.7964 -8.7964 -8.7909 -8.7909 3.1822 3.1822 3.2011 3.2011 3.8856 3.8856 3.9021 3.9021 4.5164 4.5164 4.5206 4.5206 5.8663 5.8663 5.8934 5.8934 6.3494 6.3494 6.3585 6.3585 6.8539 6.8539 6.8708 6.8708 11.9579 11.9579 11.9905 11.9905 12.3248 12.3248 12.3374 12.3374 k = 0.2841 0.5000 0.3465 ( 2736 PWs) bands (ev): -9.0738 -9.0738 -9.0653 -9.0653 -8.8029 -8.8029 -8.7975 -8.7975 3.1623 3.1623 3.1802 3.1802 3.8599 3.8599 3.8751 3.8751 4.5551 4.5551 4.5589 4.5589 5.8400 5.8400 5.8646 5.8646 6.3411 6.3411 6.3516 6.3516 6.9172 6.9172 6.9335 6.9335 11.9790 11.9790 12.0097 12.0097 12.3477 12.3477 12.3592 12.3592 k = 0.2955 0.5000 0.3465 ( 2736 PWs) bands (ev): -9.0573 -9.0573 -9.0488 -9.0488 -8.8092 -8.8092 -8.8041 -8.8041 3.1434 3.1434 3.1602 3.1602 3.8307 3.8307 3.8445 3.8445 4.6005 4.6005 4.6037 4.6037 5.8139 5.8139 5.8363 5.8363 6.3311 6.3311 6.3427 6.3427 6.9787 6.9787 6.9946 6.9946 11.9994 11.9994 12.0279 12.0279 12.3706 12.3706 12.3805 12.3805 k = 0.3068 0.5000 0.3465 ( 2736 PWs) bands (ev): -9.0411 -9.0411 -9.0327 -9.0327 -8.8154 -8.8154 -8.8105 -8.8105 3.1255 3.1255 3.1411 3.1411 3.7995 3.7995 3.8118 3.8118 4.6509 4.6509 4.6535 4.6535 5.7881 5.7881 5.8085 5.8085 6.3193 6.3193 6.3319 6.3319 7.0383 7.0383 7.0536 7.0536 12.0191 12.0191 12.0450 12.0450 12.3934 12.3934 12.4017 12.4017 k = 0.3182 0.5000 0.3465 ( 2736 PWs) bands (ev): -9.0253 -9.0253 -9.0170 -9.0170 -8.8213 -8.8213 -8.8167 -8.8167 3.1085 3.1085 3.1230 3.1230 3.7673 3.7673 3.7781 3.7781 4.7053 4.7053 4.7071 4.7071 5.7630 5.7630 5.7815 5.7815 6.3056 6.3056 6.3190 6.3190 7.0955 7.0955 7.1103 7.1103 12.0379 12.0379 12.0610 12.0610 12.4163 12.4163 12.4227 12.4227 k = 0.3295 0.5000 0.3465 ( 2736 PWs) bands (ev): -9.0100 -9.0100 -9.0019 -9.0019 -8.8270 -8.8270 -8.8227 -8.8227 3.0926 3.0926 3.1060 3.1060 3.7351 3.7351 3.7444 3.7444 4.7626 4.7626 4.7636 4.7636 5.7385 5.7385 5.7553 5.7553 6.2899 6.2899 6.3040 6.3040 7.1501 7.1501 7.1644 7.1644 12.0557 12.0557 12.0759 12.0759 12.4394 12.4394 12.4439 12.4439 k = 0.3409 0.5000 0.3465 ( 2736 PWs) bands (ev): -8.9954 -8.9954 -8.9874 -8.9874 -8.8323 -8.8323 -8.8284 -8.8284 3.0776 3.0776 3.0899 3.0899 3.7033 3.7033 3.7113 3.7113 4.8222 4.8222 4.8224 4.8224 5.7151 5.7151 5.7303 5.7303 6.2723 6.2723 6.2869 6.2869 7.2019 7.2019 7.2157 7.2157 12.0723 12.0723 12.0896 12.0896 12.4629 12.4629 12.4652 12.4652 k = 0.3523 0.5000 0.3465 ( 2744 PWs) bands (ev): -8.9814 -8.9814 -8.9736 -8.9736 -8.8373 -8.8373 -8.8338 -8.8338 3.0637 3.0637 3.0748 3.0748 3.6726 3.6726 3.6793 3.6793 4.8828 4.8828 4.8835 4.8835 5.6926 5.6926 5.7064 5.7064 6.2526 6.2526 6.2675 6.2675 7.2508 7.2508 7.2639 7.2639 12.0878 12.0878 12.1021 12.1021 12.4868 12.4868 12.4870 12.4870 k = 0.3636 0.5000 0.3465 ( 2740 PWs) bands (ev): -8.9682 -8.9682 -8.9606 -8.9606 -8.8419 -8.8419 -8.8388 -8.8388 3.0507 3.0507 3.0607 3.0607 3.6432 3.6432 3.6488 3.6488 4.9444 4.9444 4.9459 4.9459 5.6714 5.6714 5.6838 5.6838 6.2308 6.2308 6.2460 6.2460 7.2964 7.2964 7.3089 7.3089 12.1021 12.1021 12.1135 12.1135 12.5092 12.5092 12.5110 12.5110 k = 0.3750 0.5000 0.3465 ( 2744 PWs) bands (ev): -8.9559 -8.9559 -8.9485 -8.9485 -8.8461 -8.8461 -8.8434 -8.8434 3.0388 3.0388 3.0476 3.0476 3.6155 3.6155 3.6200 3.6200 5.0066 5.0066 5.0089 5.0089 5.6515 5.6515 5.6626 5.6626 6.2068 6.2068 6.2221 6.2221 7.3387 7.3387 7.3505 7.3505 12.1151 12.1151 12.1239 12.1239 12.5318 12.5318 12.5355 12.5355 k = 0.3864 0.5000 0.3465 ( 2752 PWs) bands (ev): -8.9446 -8.9446 -8.9375 -8.9375 -8.8497 -8.8497 -8.8475 -8.8475 3.0278 3.0278 3.0356 3.0356 3.5896 3.5896 3.5932 3.5932 5.0690 5.0690 5.0721 5.0721 5.6330 5.6330 5.6430 5.6430 6.1808 6.1808 6.1960 6.1960 7.3775 7.3775 7.3886 7.3886 12.1268 12.1268 12.1332 12.1332 12.5549 12.5549 12.5602 12.5602 k = 0.3977 0.5000 0.3465 ( 2744 PWs) bands (ev): -8.9344 -8.9344 -8.9276 -8.9276 -8.8527 -8.8527 -8.8511 -8.8511 3.0178 3.0178 3.0246 3.0246 3.5659 3.5659 3.5687 3.5687 5.1311 5.1311 5.1351 5.1351 5.6160 5.6160 5.6250 5.6250 6.1528 6.1528 6.1678 6.1678 7.4129 7.4129 7.4231 7.4231 12.1373 12.1373 12.1416 12.1416 12.5781 12.5781 12.5848 12.5848 k = 0.4091 0.5000 0.3465 ( 2748 PWs) bands (ev): -8.9255 -8.9255 -8.9190 -8.9190 -8.8551 -8.8551 -8.8539 -8.8539 3.0088 3.0088 3.0146 3.0146 3.5443 3.5443 3.5464 3.5464 5.1925 5.1925 5.1973 5.1973 5.6007 5.6007 5.6087 5.6087 6.1229 6.1229 6.1375 6.1375 7.4446 7.4446 7.4539 7.4539 12.1466 12.1466 12.1492 12.1492 12.6014 12.6014 12.6090 12.6090 k = 0.4205 0.5000 0.3465 ( 2744 PWs) bands (ev): -8.9179 -8.9179 -8.9118 -8.9118 -8.8568 -8.8568 -8.8561 -8.8561 3.0008 3.0008 3.0058 3.0058 3.5251 3.5251 3.5266 3.5266 5.2527 5.2527 5.2582 5.2582 5.5872 5.5872 5.5943 5.5943 6.0913 6.0913 6.1054 6.1054 7.4727 7.4727 7.4811 7.4811 12.1547 12.1547 12.1559 12.1560 12.6243 12.6243 12.6326 12.6326 k = 0.4318 0.5000 0.3465 ( 2740 PWs) bands (ev): -8.9116 -8.9116 -8.9061 -8.9061 -8.8577 -8.8577 -8.8574 -8.8574 2.9939 2.9939 2.9980 2.9980 3.5083 3.5083 3.5094 3.5094 5.3108 5.3108 5.3169 5.3169 5.5755 5.5755 5.5818 5.5818 6.0584 6.0584 6.0718 6.0718 7.4972 7.4972 7.5045 7.5045 12.1616 12.1616 12.1619 12.1619 12.6465 12.6465 12.6549 12.6549 k = 0.4432 0.5000 0.3465 ( 2740 PWs) bands (ev): -8.9068 -8.9068 -8.9019 -8.9019 -8.8580 -8.8580 -8.8579 -8.8579 2.9880 2.9880 2.9913 2.9913 3.4939 3.4939 3.4947 3.4947 5.3659 5.3659 5.3726 5.3726 5.5658 5.5658 5.5715 5.5715 6.0249 6.0249 6.0374 6.0374 7.5180 7.5180 7.5242 7.5242 12.1670 12.1670 12.1674 12.1674 12.6673 12.6673 12.6754 12.6754 k = 0.4545 0.5000 0.3465 ( 2736 PWs) bands (ev): -8.9032 -8.9032 -8.8992 -8.8992 -8.8577 -8.8577 -8.8577 -8.8577 2.9833 2.9833 2.9858 2.9858 3.4821 3.4821 3.4826 3.4826 5.4166 5.4166 5.4237 5.4237 5.5586 5.5586 5.5636 5.5636 5.9918 5.9918 6.0030 6.0030 7.5351 7.5351 7.5401 7.5401 12.1713 12.1713 12.1720 12.1720 12.6861 12.6861 12.6934 12.6934 k = 0.4659 0.5000 0.3465 ( 2732 PWs) bands (ev): -8.9006 -8.9006 -8.8976 -8.8976 -8.8570 -8.8570 -8.8570 -8.8570 2.9796 2.9796 2.9814 2.9814 3.4729 3.4729 3.4732 3.4732 5.4606 5.4606 5.4676 5.4676 5.5546 5.5546 5.5588 5.5588 5.9607 5.9607 5.9703 5.9703 7.5485 7.5485 7.5524 7.5524 12.1748 12.1748 12.1755 12.1755 12.7022 12.7022 12.7082 12.7082 k = 0.4773 0.5000 0.3465 ( 2728 PWs) bands (ev): -8.8989 -8.8989 -8.8969 -8.8969 -8.8563 -8.8563 -8.8563 -8.8563 2.9770 2.9770 2.9782 2.9782 3.4663 3.4663 3.4665 3.4665 5.4939 5.4939 5.4995 5.4995 5.5556 5.5556 5.5586 5.5586 5.9345 5.9345 5.9416 5.9416 7.5583 7.5583 7.5609 7.5609 12.1774 12.1774 12.1780 12.1780 12.7148 12.7148 12.7191 12.7191 k = 0.4886 0.5000 0.3465 ( 2728 PWs) bands (ev): -8.8978 -8.8978 -8.8967 -8.8967 -8.8558 -8.8558 -8.8558 -8.8558 2.9756 2.9756 2.9762 2.9762 3.4624 3.4624 3.4624 3.4624 5.5122 5.5122 5.5149 5.5149 5.5624 5.5624 5.5634 5.5634 5.9168 5.9168 5.9207 5.9207 7.5645 7.5645 7.5658 7.5658 12.1790 12.1790 12.1794 12.1794 12.7231 12.7231 12.7254 12.7254 k = 0.5000 0.5000 0.3465 ( 2720 PWs) bands (ev): -8.8971 -8.8971 -8.8971 -8.8971 -8.8556 -8.8556 -8.8556 -8.8556 2.9753 2.9753 2.9753 2.9753 3.4611 3.4611 3.4611 3.4611 5.5178 5.5178 5.5178 5.5178 5.5668 5.5668 5.5668 5.5668 5.9117 5.9117 5.9117 5.9117 7.5669 7.5669 7.5669 7.5669 12.1797 12.1797 12.1797 12.1797 12.7267 12.7267 12.7267 12.7267 k = 0.5000 0.5000 0.3465 ( 2720 PWs) bands (ev): -8.8971 -8.8971 -8.8971 -8.8971 -8.8556 -8.8556 -8.8556 -8.8556 2.9753 2.9753 2.9753 2.9753 3.4611 3.4611 3.4611 3.4611 5.5178 5.5178 5.5178 5.5178 5.5668 5.5668 5.5668 5.5668 5.9117 5.9117 5.9117 5.9117 7.5669 7.5669 7.5669 7.5669 12.1797 12.1797 12.1797 12.1797 12.7267 12.7267 12.7267 12.7267 k = 0.4919 0.4919 0.3465 ( 2728 PWs) bands (ev): -8.8978 -8.8978 -8.8967 -8.8967 -8.8558 -8.8558 -8.8558 -8.8558 2.9756 2.9756 2.9762 2.9762 3.4624 3.4624 3.4624 3.4624 5.5125 5.5125 5.5151 5.5151 5.5623 5.5623 5.5628 5.5628 5.9168 5.9168 5.9208 5.9208 7.5645 7.5645 7.5657 7.5657 12.1790 12.1790 12.1794 12.1794 12.7231 12.7231 12.7253 12.7254 k = 0.4839 0.4839 0.3465 ( 2730 PWs) bands (ev): -8.8989 -8.8989 -8.8969 -8.8969 -8.8563 -8.8563 -8.8563 -8.8563 2.9770 2.9770 2.9782 2.9782 3.4664 3.4664 3.4665 3.4665 5.4977 5.4977 5.5030 5.5030 5.5527 5.5527 5.5528 5.5528 5.9351 5.9351 5.9424 5.9424 7.5583 7.5583 7.5609 7.5609 12.1773 12.1773 12.1780 12.1780 12.7147 12.7147 12.7190 12.7190 k = 0.4758 0.4758 0.3465 ( 2726 PWs) bands (ev): -8.9006 -8.9006 -8.8976 -8.8976 -8.8571 -8.8571 -8.8571 -8.8571 2.9796 2.9796 2.9813 2.9813 3.4731 3.4731 3.4733 3.4733 5.4721 5.4721 5.4794 5.4794 5.5422 5.5422 5.5425 5.5425 5.9632 5.9632 5.9729 5.9729 7.5485 7.5485 7.5523 7.5523 12.1745 12.1745 12.1755 12.1755 12.7022 12.7022 12.7082 12.7082 k = 0.4677 0.4677 0.3465 ( 2734 PWs) bands (ev): -8.9032 -8.9032 -8.8991 -8.8991 -8.8578 -8.8578 -8.8577 -8.8577 2.9833 2.9833 2.9855 2.9855 3.4824 3.4824 3.4828 3.4828 5.4381 5.4381 5.4464 5.4464 5.5326 5.5326 5.5329 5.5329 5.9977 5.9977 6.0091 6.0091 7.5351 7.5351 7.5401 7.5401 12.1705 12.1705 12.1717 12.1717 12.6865 12.6865 12.6937 12.6937 k = 0.4597 0.4597 0.3465 ( 2742 PWs) bands (ev): -8.9068 -8.9068 -8.9018 -8.9018 -8.8582 -8.8582 -8.8580 -8.8580 2.9879 2.9879 2.9907 2.9907 3.4945 3.4945 3.4951 3.4951 5.3989 5.3989 5.4073 5.4073 5.5229 5.5229 5.5230 5.5230 6.0361 6.0361 6.0488 6.0488 7.5181 7.5181 7.5243 7.5243 12.1651 12.1651 12.1666 12.1666 12.6684 12.6684 12.6764 12.6764 k = 0.4516 0.4516 0.3465 ( 2742 PWs) bands (ev): -8.9116 -8.9116 -8.9059 -8.9059 -8.8580 -8.8580 -8.8576 -8.8576 2.9935 2.9935 2.9967 2.9967 3.5092 3.5092 3.5100 3.5100 5.3566 5.3566 5.3649 5.3649 5.5122 5.5122 5.5124 5.5124 6.0767 6.0767 6.0904 6.0904 7.4977 7.4977 7.5049 7.5049 12.1583 12.1583 12.1599 12.1599 12.6490 12.6490 12.6574 12.6574 k = 0.4435 0.4435 0.3465 ( 2742 PWs) bands (ev): -8.9178 -8.9178 -8.9116 -8.9116 -8.8572 -8.8572 -8.8565 -8.8565 2.9999 2.9999 3.0035 3.0035 3.5266 3.5266 3.5277 3.5277 5.3126 5.3126 5.3207 5.3207 5.5003 5.5003 5.5007 5.5007 6.1185 6.1185 6.1330 6.1330 7.4739 7.4739 7.4821 7.4821 12.1498 12.1498 12.1515 12.1515 12.6291 12.6291 12.6375 12.6375 k = 0.4355 0.4355 0.3465 ( 2746 PWs) bands (ev): -8.9255 -8.9255 -8.9187 -8.9187 -8.8557 -8.8557 -8.8544 -8.8544 3.0070 3.0070 3.0109 3.0109 3.5466 3.5466 3.5481 3.5481 5.2678 5.2678 5.2755 5.2755 5.4872 5.4872 5.4877 5.4877 6.1607 6.1607 6.1758 6.1758 7.4468 7.4468 7.4558 7.4558 12.1396 12.1396 12.1412 12.1412 12.6096 12.6096 12.6177 12.6177 k = 0.4274 0.4274 0.3465 ( 2754 PWs) bands (ev): -8.9346 -8.9346 -8.9274 -8.9274 -8.8534 -8.8534 -8.8517 -8.8517 3.0148 3.0148 3.0189 3.0189 3.5692 3.5692 3.5711 3.5711 5.2227 5.2227 5.2300 5.2300 5.4730 5.4730 5.4734 5.4734 6.2029 6.2029 6.2184 6.2184 7.4165 7.4165 7.4263 7.4263 12.1275 12.1275 12.1290 12.1290 12.5911 12.5911 12.5987 12.5987 k = 0.4194 0.4194 0.3465 ( 2756 PWs) bands (ev): -8.9450 -8.9450 -8.9374 -8.9374 -8.8504 -8.8504 -8.8482 -8.8482 3.0229 3.0229 3.0273 3.0273 3.5942 3.5942 3.5966 3.5966 5.1780 5.1780 5.1848 5.1848 5.4575 5.4575 5.4580 5.4580 6.2446 6.2446 6.2604 6.2604 7.3831 7.3831 7.3935 7.3935 12.1135 12.1135 12.1147 12.1147 12.5741 12.5741 12.5809 12.5809 k = 0.4113 0.4113 0.3465 ( 2752 PWs) bands (ev): -8.9566 -8.9566 -8.9487 -8.9487 -8.8469 -8.8469 -8.8441 -8.8441 3.0315 3.0315 3.0360 3.0360 3.6216 3.6216 3.6245 3.6245 5.1339 5.1339 5.1403 5.1403 5.4411 5.4411 5.4414 5.4414 6.2855 6.2855 6.3016 6.3016 7.3468 7.3468 7.3577 7.3577 12.0978 12.0978 12.0986 12.0986 12.5588 12.5588 12.5649 12.5649 k = 0.4032 0.4032 0.3465 ( 2748 PWs) bands (ev): -8.9693 -8.9693 -8.9611 -8.9611 -8.8427 -8.8427 -8.8394 -8.8394 3.0403 3.0403 3.0449 3.0449 3.6511 3.6511 3.6545 3.6545 5.0908 5.0908 5.0969 5.0969 5.4236 5.4236 5.4237 5.4237 6.3256 6.3256 6.3417 6.3417 7.3076 7.3076 7.3190 7.3190 12.0804 12.0804 12.0806 12.0806 12.5455 12.5455 12.5507 12.5507 k = 0.3952 0.3952 0.3465 ( 2746 PWs) bands (ev): -8.9831 -8.9831 -8.9746 -8.9746 -8.8381 -8.8381 -8.8343 -8.8343 3.0493 3.0493 3.0539 3.0539 3.6824 3.6824 3.6865 3.6865 5.0493 5.0493 5.0550 5.0550 5.4051 5.4051 5.4053 5.4053 6.3644 6.3644 6.3805 6.3805 7.2659 7.2659 7.2776 7.2776 12.0612 12.0612 12.0616 12.0616 12.5340 12.5340 12.5383 12.5383 k = 0.3871 0.3871 0.3465 ( 2742 PWs) bands (ev): -8.9979 -8.9979 -8.9891 -8.9891 -8.8330 -8.8330 -8.8287 -8.8287 3.0584 3.0584 3.0629 3.0629 3.7153 3.7153 3.7201 3.7201 5.0096 5.0096 5.0149 5.0149 5.3857 5.3857 5.3863 5.3863 6.4019 6.4019 6.4179 6.4179 7.2217 7.2217 7.2337 7.2337 12.0406 12.0406 12.0419 12.0419 12.5243 12.5243 12.5278 12.5278 k = 0.3790 0.3790 0.3465 ( 2744 PWs) bands (ev): -9.0136 -9.0136 -9.0045 -9.0045 -8.8274 -8.8274 -8.8227 -8.8227 3.0674 3.0674 3.0720 3.0720 3.7494 3.7494 3.7547 3.7547 4.9724 4.9724 4.9773 4.9773 5.3655 5.3655 5.3665 5.3665 6.4378 6.4378 6.4536 6.4536 7.1754 7.1754 7.1875 7.1875 12.0193 12.0193 12.0214 12.0214 12.5162 12.5162 12.5187 12.5187 k = 0.3710 0.3710 0.3465 ( 2740 PWs) bands (ev): -9.0301 -9.0301 -9.0208 -9.0208 -8.8215 -8.8215 -8.8162 -8.8162 3.0765 3.0765 3.0810 3.0810 3.7839 3.7839 3.7900 3.7900 4.9381 4.9381 4.9426 4.9426 5.3447 5.3447 5.3462 5.3462 6.4719 6.4719 6.4874 6.4874 7.1271 7.1271 7.1393 7.1393 11.9976 11.9976 12.0007 12.0007 12.5093 12.5093 12.5110 12.5110 k = 0.3629 0.3629 0.3465 ( 2732 PWs) bands (ev): -9.0474 -9.0474 -9.0378 -9.0378 -8.8151 -8.8151 -8.8095 -8.8095 3.0854 3.0854 3.0898 3.0898 3.8185 3.8185 3.8251 3.8251 4.9074 4.9074 4.9115 4.9115 5.3234 5.3234 5.3254 5.3254 6.5040 6.5040 6.5190 6.5190 7.0773 7.0773 7.0895 7.0895 11.9759 11.9759 11.9800 11.9800 12.5033 12.5033 12.5042 12.5042 k = 0.3548 0.3548 0.3465 ( 2728 PWs) bands (ev): -9.0654 -9.0654 -9.0556 -9.0556 -8.8084 -8.8084 -8.8024 -8.8024 3.0941 3.0941 3.0985 3.0985 3.8521 3.8521 3.8593 3.8593 4.8812 4.8812 4.8848 4.8848 5.3016 5.3016 5.3042 5.3042 6.5336 6.5336 6.5479 6.5479 7.0266 7.0266 7.0386 7.0386 11.9547 11.9547 11.9598 11.9598 12.4981 12.4981 12.4981 12.4981 k = 0.3468 0.3468 0.3465 ( 2720 PWs) bands (ev): -9.0841 -9.0841 -9.0741 -9.0741 -8.8014 -8.8014 -8.7949 -8.7949 3.1027 3.1027 3.1071 3.1071 3.8838 3.8838 3.8916 3.8916 4.8603 4.8603 4.8634 4.8634 5.2793 5.2793 5.2826 5.2826 6.5600 6.5600 6.5736 6.5736 6.9756 6.9756 6.9876 6.9876 11.9341 11.9341 11.9403 11.9403 12.4925 12.4925 12.4933 12.4933 k = 0.3387 0.3387 0.3465 ( 2720 PWs) bands (ev): -9.1034 -9.1034 -9.0932 -9.0932 -8.7940 -8.7940 -8.7872 -8.7872 3.1111 3.1111 3.1154 3.1154 3.9127 3.9127 3.9209 3.9209 4.8459 4.8459 4.8484 4.8484 5.2568 5.2568 5.2607 5.2607 6.5822 6.5822 6.5946 6.5946 6.9257 6.9257 6.9377 6.9377 11.9145 11.9145 11.9218 11.9218 12.4871 12.4871 12.4887 12.4887 k = 0.3306 0.3306 0.3465 ( 2716 PWs) bands (ev): -9.1231 -9.1231 -9.1128 -9.1128 -8.7864 -8.7864 -8.7792 -8.7792 3.1193 3.1193 3.1235 3.1235 3.9375 3.9375 3.9460 3.9460 4.8389 4.8389 4.8407 4.8407 5.2339 5.2339 5.2386 5.2386 6.5976 6.5976 6.6088 6.6088 6.8795 6.8795 6.8917 6.8917 11.8961 11.8961 11.9044 11.9044 12.4816 12.4816 12.4841 12.4841 k = 0.3226 0.3226 0.3465 ( 2716 PWs) bands (ev): -9.1434 -9.1434 -9.1329 -9.1329 -8.7784 -8.7784 -8.7710 -8.7710 3.1273 3.1273 3.1315 3.1315 3.9573 3.9573 3.9658 3.9658 4.8404 4.8404 4.8413 4.8413 5.2109 5.2109 5.2162 5.2162 6.6023 6.6023 6.6119 6.6119 6.8412 6.8412 6.8536 6.8536 11.8790 11.8790 11.8884 11.8884 12.4760 12.4760 12.4792 12.4792 k = 0.3145 0.3145 0.3465 ( 2720 PWs) bands (ev): -9.1640 -9.1640 -9.1534 -9.1534 -8.7703 -8.7703 -8.7626 -8.7626 3.1351 3.1351 3.1392 3.1392 3.9712 3.9712 3.9797 3.9797 4.8510 4.8510 4.8510 4.8510 5.1876 5.1876 5.1937 5.1937 6.5909 6.5909 6.5988 6.5988 6.8164 6.8164 6.8290 6.8290 11.8635 11.8635 11.8738 11.8738 12.4700 12.4700 12.4740 12.4740 k = 0.3065 0.3065 0.3465 ( 2720 PWs) bands (ev): -9.1850 -9.1850 -9.1743 -9.1743 -8.7619 -8.7619 -8.7539 -8.7539 3.1426 3.1426 3.1468 3.1468 3.9788 3.9788 3.9870 3.9870 4.8699 4.8699 4.8710 4.8710 5.1641 5.1641 5.1709 5.1709 6.5609 6.5609 6.5676 6.5676 6.8076 6.8076 6.8200 6.8200 11.8495 11.8495 11.8607 11.8607 12.4635 12.4635 12.4684 12.4684 k = 0.2984 0.2984 0.3465 ( 2720 PWs) bands (ev): -9.2063 -9.2063 -9.1955 -9.1955 -8.7533 -8.7533 -8.7451 -8.7451 3.1500 3.1500 3.1542 3.1542 3.9801 3.9801 3.9881 3.9881 4.8981 4.8981 4.9003 4.9003 5.1405 5.1405 5.1481 5.1481 6.5164 6.5164 6.5222 6.5222 6.8113 6.8113 6.8228 6.8228 11.8372 11.8372 11.8492 11.8492 12.4564 12.4564 12.4622 12.4622 k = 0.2903 0.2903 0.3465 ( 2722 PWs) bands (ev): -9.2278 -9.2278 -9.2170 -9.2170 -8.7445 -8.7445 -8.7361 -8.7361 3.1573 3.1573 3.1615 3.1615 3.9755 3.9755 3.9832 3.9832 4.9348 4.9348 4.9380 4.9380 5.1168 5.1168 5.1251 5.1251 6.4629 6.4629 6.4680 6.4680 6.8220 6.8220 6.8325 6.8325 11.8265 11.8265 11.8392 11.8392 12.4487 12.4487 12.4553 12.4553 k = 0.2823 0.2823 0.3465 ( 2732 PWs) bands (ev): -9.2494 -9.2494 -9.2386 -9.2386 -8.7356 -8.7356 -8.7270 -8.7270 3.1644 3.1644 3.1687 3.1687 3.9659 3.9659 3.9732 3.9732 4.9788 4.9788 4.9830 4.9830 5.0932 5.0932 5.1025 5.1025 6.4042 6.4042 6.4087 6.4087 6.8361 6.8361 6.8455 6.8455 11.8174 11.8174 11.8307 11.8307 12.4403 12.4403 12.4478 12.4478 k = 0.2742 0.2742 0.3465 ( 2732 PWs) bands (ev): -9.2712 -9.2712 -9.2603 -9.2603 -8.7265 -8.7265 -8.7177 -8.7177 3.1714 3.1714 3.1758 3.1758 3.9520 3.9520 3.9590 3.9590 5.0272 5.0272 5.0312 5.0312 5.0718 5.0718 5.0830 5.0830 6.3426 6.3426 6.3463 6.3463 6.8519 6.8519 6.8600 6.8600 11.8099 11.8099 11.8236 11.8236 12.4312 12.4312 12.4396 12.4396 k = 0.2661 0.2661 0.3465 ( 2732 PWs) bands (ev): -9.2930 -9.2930 -9.2821 -9.2821 -8.7174 -8.7174 -8.7084 -8.7084 3.1783 3.1783 3.1828 3.1828 3.9348 3.9348 3.9415 3.9415 5.0388 5.0388 5.0455 5.0455 5.0927 5.0927 5.1027 5.1027 6.2791 6.2791 6.2822 6.2822 6.8683 6.8683 6.8752 6.8752 11.8038 11.8038 11.8179 11.8179 12.4214 12.4214 12.4307 12.4307 k = 0.2581 0.2581 0.3465 ( 2734 PWs) bands (ev): -9.3147 -9.3147 -9.3040 -9.3040 -8.7081 -8.7081 -8.6990 -8.6990 3.1852 3.1852 3.1899 3.1899 3.9151 3.9151 3.9216 3.9216 5.0162 5.0162 5.0248 5.0248 5.1520 5.1520 5.1616 5.1616 6.2147 6.2147 6.2170 6.2170 6.8849 6.8849 6.8906 6.8906 11.7992 11.7992 11.8135 11.8135 12.4109 12.4109 12.4212 12.4212 k = 0.2500 0.2500 0.3465 ( 2734 PWs) bands (ev): -9.3364 -9.3364 -9.3257 -9.3257 -8.6988 -8.6988 -8.6896 -8.6896 3.1922 3.1922 3.1970 3.1970 3.8936 3.8936 3.8999 3.8999 4.9915 4.9915 5.0008 5.0008 5.2167 5.2167 5.2270 5.2270 6.1499 6.1499 6.1514 6.1514 6.9014 6.9014 6.9060 6.9060 11.7958 11.7958 11.8100 11.8100 12.3998 12.3998 12.4111 12.4111 k = 0.2419 0.2419 0.3465 ( 2738 PWs) bands (ev): -9.3580 -9.3580 -9.3474 -9.3474 -8.6894 -8.6894 -8.6802 -8.6802 3.1992 3.1992 3.2041 3.2041 3.8708 3.8708 3.8771 3.8771 4.9661 4.9661 4.9758 4.9758 5.2843 5.2843 5.2955 5.2955 6.0853 6.0853 6.0860 6.0860 6.9178 6.9178 6.9212 6.9212 11.7934 11.7934 11.8075 11.8075 12.3881 12.3881 12.4005 12.4005 k = 0.2339 0.2339 0.3465 ( 2738 PWs) bands (ev): -9.3794 -9.3794 -9.3689 -9.3689 -8.6800 -8.6800 -8.6708 -8.6708 3.2063 3.2063 3.2114 3.2114 3.8474 3.8474 3.8536 3.8536 4.9404 4.9404 4.9503 4.9503 5.3535 5.3535 5.3657 5.3657 6.0214 6.0214 6.0217 6.0217 6.9340 6.9340 6.9362 6.9362 11.7919 11.7919 11.8057 11.8057 12.3759 12.3759 12.3894 12.3894 k = 0.2258 0.2258 0.3465 ( 2738 PWs) bands (ev): -9.4006 -9.4006 -9.3903 -9.3903 -8.6707 -8.6707 -8.6614 -8.6614 3.2135 3.2135 3.2188 3.2188 3.8237 3.8237 3.8298 3.8298 4.9142 4.9142 4.9241 4.9241 5.4228 5.4228 5.4362 5.4362 5.9587 5.9587 5.9601 5.9601 6.9500 6.9500 6.9511 6.9511 11.7911 11.7911 11.8044 11.8044 12.3634 12.3634 12.3781 12.3781 k = 0.2177 0.2177 0.3465 ( 2738 PWs) bands (ev): -9.4215 -9.4215 -9.4113 -9.4113 -8.6613 -8.6613 -8.6521 -8.6521 3.2209 3.2209 3.2264 3.2264 3.8000 3.8000 3.8062 3.8062 4.8876 4.8876 4.8975 4.8975 5.4898 5.4898 5.5047 5.5047 5.8999 5.8999 5.9025 5.9025 6.9659 6.9659 6.9660 6.9660 11.7907 11.7907 11.8033 11.8033 12.3506 12.3506 12.3665 12.3665 k = 0.2097 0.2097 0.3465 ( 2734 PWs) bands (ev): -9.4420 -9.4420 -9.4320 -9.4320 -8.6521 -8.6521 -8.6429 -8.6429 3.2285 3.2285 3.2342 3.2342 3.7766 3.7766 3.7828 3.7828 4.8606 4.8606 4.8703 4.8703 5.5492 5.5492 5.5656 5.5656 5.8499 5.8499 5.8540 5.8540 6.9808 6.9808 6.9818 6.9818 11.7905 11.7905 11.8023 11.8023 12.3378 12.3378 12.3549 12.3549 k = 0.2016 0.2016 0.3465 ( 2738 PWs) bands (ev): -9.4622 -9.4622 -9.4524 -9.4524 -8.6429 -8.6429 -8.6338 -8.6338 3.2364 3.2364 3.2422 3.2422 3.7539 3.7539 3.7601 3.7601 4.8331 4.8331 4.8426 4.8426 5.5884 5.5884 5.6051 5.6051 5.8226 5.8226 5.8269 5.8269 6.9956 6.9956 6.9976 6.9976 11.7904 11.7904 11.8012 11.8012 12.3251 12.3251 12.3434 12.3434 k = 0.1935 0.1935 0.3465 ( 2740 PWs) bands (ev): -9.4819 -9.4819 -9.4724 -9.4724 -8.6338 -8.6338 -8.6248 -8.6248 3.2445 3.2445 3.2505 3.2505 3.7318 3.7318 3.7382 3.7382 4.8053 4.8053 4.8143 4.8143 5.5896 5.5896 5.6027 5.6027 5.8381 5.8381 5.8388 5.8388 7.0105 7.0105 7.0134 7.0134 11.7899 11.7899 11.7996 11.7996 12.3126 12.3126 12.3322 12.3322 k = 0.1855 0.1855 0.3465 ( 2748 PWs) bands (ev): -9.5012 -9.5012 -9.4919 -9.4919 -8.6249 -8.6249 -8.6160 -8.6160 3.2529 3.2529 3.2591 3.2591 3.7108 3.7108 3.7172 3.7172 4.7771 4.7771 4.7856 4.7856 5.5570 5.5570 5.5660 5.5660 5.8850 5.8850 5.8886 5.8886 7.0257 7.0257 7.0294 7.0294 11.7890 11.7890 11.7974 11.7974 12.3005 12.3005 12.3214 12.3214 k = 0.1774 0.1774 0.3465 ( 2748 PWs) bands (ev): -9.5200 -9.5200 -9.5110 -9.5110 -8.6161 -8.6161 -8.6073 -8.6073 3.2615 3.2615 3.2679 3.2679 3.6908 3.6908 3.6973 3.6973 4.7485 4.7485 4.7564 4.7564 5.5090 5.5090 5.5155 5.5155 5.9471 5.9471 5.9533 5.9533 7.0411 7.0411 7.0456 7.0456 11.7873 11.7873 11.7944 11.7944 12.2890 12.2890 12.3110 12.3110 k = 0.1694 0.1694 0.3465 ( 2748 PWs) bands (ev): -9.5382 -9.5382 -9.5295 -9.5295 -8.6075 -8.6075 -8.5989 -8.5989 3.2703 3.2703 3.2769 3.2769 3.6721 3.6721 3.6786 3.6786 4.7195 4.7195 4.7267 4.7267 5.4556 5.4556 5.4606 5.4606 6.0149 6.0149 6.0226 6.0226 7.0569 7.0569 7.0622 7.0622 11.7847 11.7847 11.7904 11.7904 12.2783 12.2783 12.3014 12.3014 k = 0.1613 0.1613 0.3465 ( 2756 PWs) bands (ev): -9.5558 -9.5558 -9.5474 -9.5474 -8.5991 -8.5991 -8.5907 -8.5907 3.2794 3.2794 3.2861 3.2861 3.6548 3.6548 3.6613 3.6613 4.6902 4.6902 4.6967 4.6967 5.4005 5.4005 5.4046 5.4046 6.0843 6.0843 6.0929 6.0929 7.0732 7.0732 7.0791 7.0791 11.7810 11.7810 11.7853 11.7853 12.2684 12.2684 12.2925 12.2925 k = 0.1532 0.1532 0.3465 ( 2758 PWs) bands (ev): -9.5728 -9.5728 -9.5647 -9.5647 -8.5909 -8.5909 -8.5828 -8.5828 3.2885 3.2885 3.2954 3.2954 3.6390 3.6390 3.6456 3.6456 4.6606 4.6606 4.6662 4.6662 5.3454 5.3454 5.3490 5.3490 6.1533 6.1533 6.1625 6.1625 7.0901 7.0901 7.0965 7.0965 11.7761 11.7761 11.7792 11.7792 12.2596 12.2596 12.2844 12.2844 k = 0.1452 0.1452 0.3465 ( 2758 PWs) bands (ev): -9.5891 -9.5891 -9.5814 -9.5814 -8.5830 -8.5830 -8.5751 -8.5751 3.2978 3.2978 3.3047 3.3047 3.6249 3.6249 3.6314 3.6314 4.6307 4.6307 4.6354 4.6354 5.2912 5.2912 5.2945 5.2945 6.2209 6.2209 6.2304 6.2304 7.1077 7.1077 7.1144 7.1144 11.7700 11.7700 11.7718 11.7718 12.2518 12.2518 12.2771 12.2771 k = 0.1371 0.1371 0.3465 ( 2742 PWs) bands (ev): -9.6048 -9.6048 -9.5974 -9.5974 -8.5753 -8.5753 -8.5677 -8.5677 3.3069 3.3069 3.3140 3.3140 3.6126 3.6126 3.6191 3.6191 4.6006 4.6006 4.6044 4.6044 5.2384 5.2384 5.2415 5.2415 6.2863 6.2863 6.2960 6.2960 7.1260 7.1260 7.1331 7.1331 11.7627 11.7627 11.7634 11.7634 12.2451 12.2451 12.2707 12.2707 k = 0.1290 0.1290 0.3465 ( 2742 PWs) bands (ev): -9.6197 -9.6197 -9.6126 -9.6126 -8.5680 -8.5680 -8.5607 -8.5607 3.3159 3.3159 3.3230 3.3230 3.6023 3.6023 3.6087 3.6087 4.5703 4.5703 4.5731 4.5731 5.1874 5.1874 5.1904 5.1904 6.3489 6.3489 6.3586 6.3586 7.1452 7.1452 7.1525 7.1525 11.7539 11.7539 11.7542 11.7542 12.2394 12.2394 12.2650 12.2650 k = 0.1210 0.1210 0.3465 ( 2734 PWs) bands (ev): -9.6338 -9.6338 -9.6271 -9.6271 -8.5609 -8.5609 -8.5539 -8.5539 3.3245 3.3245 3.3317 3.3317 3.5940 3.5940 3.6003 3.6003 4.5400 4.5400 4.5418 4.5418 5.1384 5.1384 5.1414 5.1414 6.4082 6.4082 6.4177 6.4177 7.1653 7.1653 7.1726 7.1726 11.7436 11.7436 11.7446 11.7446 12.2347 12.2347 12.2601 12.2601 k = 0.1129 0.1129 0.3465 ( 2738 PWs) bands (ev): -9.6471 -9.6471 -9.6408 -9.6408 -8.5542 -8.5542 -8.5476 -8.5476 3.3325 3.3325 3.3397 3.3397 3.5880 3.5880 3.5942 3.5942 4.5096 4.5096 4.5104 4.5104 5.0918 5.0918 5.0948 5.0948 6.4637 6.4637 6.4730 6.4730 7.1864 7.1864 7.1936 7.1936 11.7326 11.7326 11.7342 11.7342 12.2309 12.2309 12.2558 12.2558 k = 0.1048 0.1048 0.3465 ( 2742 PWs) bands (ev): -9.6596 -9.6596 -9.6538 -9.6538 -8.5479 -8.5479 -8.5416 -8.5416 3.3398 3.3398 3.3470 3.3470 3.5843 3.5843 3.5903 3.5903 4.4792 4.4792 4.4793 4.4793 5.0477 5.0477 5.0508 5.0508 6.5152 6.5152 6.5241 6.5241 7.2083 7.2083 7.2153 7.2153 11.7210 11.7210 11.7231 11.7231 12.2280 12.2280 12.2520 12.2520 k = 0.0968 0.0968 0.3465 ( 2734 PWs) bands (ev): -9.6713 -9.6713 -9.6658 -9.6658 -8.5419 -8.5419 -8.5360 -8.5360 3.3463 3.3463 3.3533 3.3533 3.5830 3.5830 3.5889 3.5889 4.4483 4.4483 4.4492 4.4492 5.0064 5.0064 5.0094 5.0094 6.5623 6.5623 6.5707 6.5707 7.2310 7.2310 7.2377 7.2377 11.7091 11.7091 11.7116 11.7116 12.2257 12.2257 12.2488 12.2488 k = 0.0887 0.0887 0.3465 ( 2730 PWs) bands (ev): -9.6821 -9.6821 -9.6771 -9.6771 -8.5363 -8.5363 -8.5308 -8.5308 3.3518 3.3518 3.3586 3.3586 3.5841 3.5841 3.5898 3.5898 4.4179 4.4179 4.4195 4.4195 4.9679 4.9679 4.9710 4.9710 6.6050 6.6050 6.6128 6.6128 7.2543 7.2543 7.2606 7.2606 11.6972 11.6972 11.6998 11.6998 12.2241 12.2241 12.2459 12.2459 k = 0.0806 0.0806 0.3465 ( 2726 PWs) bands (ev): -9.6920 -9.6920 -9.6874 -9.6874 -8.5311 -8.5311 -8.5261 -8.5261 3.3563 3.3563 3.3629 3.3629 3.5875 3.5875 3.5929 3.5929 4.3881 4.3881 4.3904 4.3904 4.9324 4.9324 4.9355 4.9355 6.6431 6.6431 6.6502 6.6502 7.2778 7.2778 7.2836 7.2836 11.6854 11.6854 11.6881 11.6881 12.2230 12.2230 12.2433 12.2433 k = 0.0726 0.0726 0.3465 ( 2726 PWs) bands (ev): -9.7010 -9.7010 -9.6969 -9.6969 -8.5263 -8.5263 -8.5218 -8.5218 3.3599 3.3599 3.3660 3.3660 3.5928 3.5928 3.5980 3.5980 4.3593 4.3593 4.3621 4.3621 4.9001 4.9001 4.9031 4.9031 6.6768 6.6768 6.6831 6.6831 7.3012 7.3012 7.3064 7.3064 11.6740 11.6740 11.6767 11.6767 12.2223 12.2223 12.2410 12.2410 k = 0.0645 0.0645 0.3465 ( 2722 PWs) bands (ev): -9.7091 -9.7091 -9.7054 -9.7054 -8.5220 -8.5220 -8.5179 -8.5179 3.3625 3.3625 3.3682 3.3682 3.5998 3.5998 3.6047 3.6047 4.3317 4.3317 4.3349 4.3349 4.8710 4.8710 4.8739 4.8739 6.7061 6.7061 6.7116 6.7116 7.3240 7.3240 7.3285 7.3285 11.6632 11.6632 11.6657 11.6657 12.2219 12.2219 12.2389 12.2389 k = 0.0565 0.0565 0.3465 ( 2718 PWs) bands (ev): -9.7162 -9.7162 -9.7130 -9.7130 -8.5181 -8.5181 -8.5145 -8.5145 3.3645 3.3645 3.3697 3.3697 3.6080 3.6080 3.6126 3.6126 4.3058 4.3058 4.3092 4.3092 4.8453 4.8453 4.8479 4.8479 6.7312 6.7312 6.7359 6.7359 7.3457 7.3457 7.3496 7.3496 11.6531 11.6531 11.6555 11.6555 12.2218 12.2218 12.2370 12.2370 k = 0.0484 0.0484 0.3465 ( 2718 PWs) bands (ev): -9.7224 -9.7224 -9.7196 -9.7196 -8.5147 -8.5147 -8.5115 -8.5115 3.3659 3.3659 3.3704 3.3704 3.6169 3.6169 3.6212 3.6212 4.2819 4.2819 4.2853 4.2853 4.8229 4.8229 4.8253 4.8253 6.7523 6.7523 6.7563 6.7563 7.3657 7.3657 7.3690 7.3690 11.6440 11.6440 11.6461 11.6461 12.2220 12.2220 12.2351 12.2351 k = 0.0403 0.0403 0.3465 ( 2714 PWs) bands (ev): -9.7276 -9.7276 -9.7253 -9.7253 -8.5117 -8.5117 -8.5091 -8.5091 3.3669 3.3669 3.3708 3.3708 3.6259 3.6259 3.6297 3.6297 4.2605 4.2605 4.2637 4.2637 4.8039 4.8039 4.8060 4.8060 6.7697 6.7697 6.7730 6.7730 7.3837 7.3837 7.3864 7.3864 11.6361 11.6361 11.6379 11.6379 12.2223 12.2223 12.2334 12.2334 k = 0.0323 0.0323 0.3465 ( 2712 PWs) bands (ev): -9.7319 -9.7319 -9.7300 -9.7300 -8.5092 -8.5092 -8.5071 -8.5071 3.3676 3.3676 3.3708 3.3708 3.6346 3.6346 3.6378 3.6378 4.2421 4.2421 4.2449 4.2449 4.7885 4.7885 4.7902 4.7902 6.7837 6.7837 6.7863 6.7863 7.3991 7.3991 7.4012 7.4012 11.6294 11.6294 11.6309 11.6309 12.2229 12.2229 12.2318 12.2318 k = 0.0242 0.0242 0.3465 ( 2708 PWs) bands (ev): -9.7351 -9.7351 -9.7337 -9.7337 -8.5072 -8.5072 -8.5056 -8.5056 3.3682 3.3682 3.3706 3.3706 3.6422 3.6422 3.6447 3.6447 4.2272 4.2272 4.2295 4.2295 4.7765 4.7765 4.7778 4.7778 6.7944 6.7944 6.7963 6.7963 7.4115 7.4115 7.4131 7.4131 11.6241 11.6241 11.6253 11.6253 12.2236 12.2236 12.2303 12.2303 k = 0.0161 0.0161 0.3465 ( 2712 PWs) bands (ev): -9.7374 -9.7374 -9.7364 -9.7364 -8.5057 -8.5057 -8.5046 -8.5046 3.3686 3.3686 3.3702 3.3702 3.6482 3.6482 3.6500 3.6500 4.2162 4.2162 4.2179 4.2179 4.7679 4.7679 4.7688 4.7688 6.8020 6.8020 6.8033 6.8033 7.4207 7.4207 7.4217 7.4217 11.6203 11.6203 11.6211 11.6211 12.2244 12.2244 12.2289 12.2289 k = 0.0081 0.0081 0.3465 ( 2712 PWs) bands (ev): -9.7387 -9.7387 -9.7382 -9.7382 -8.5047 -8.5047 -8.5042 -8.5042 3.3690 3.3690 3.3699 3.3699 3.6522 3.6522 3.6531 3.6531 4.2097 4.2097 4.2105 4.2105 4.7629 4.7629 4.7634 4.7634 6.8067 6.8067 6.8073 6.8073 7.4264 7.4264 7.4269 7.4269 11.6181 11.6181 11.6185 11.6185 12.2253 12.2253 12.2276 12.2276 k = 0.0000 0.0000 0.3465 ( 2710 PWs) bands (ev): -9.7389 -9.7389 -9.7389 -9.7389 -8.5042 -8.5042 -8.5042 -8.5042 3.3695 3.3695 3.3695 3.3695 3.6539 3.6539 3.6539 3.6539 4.2078 4.2078 4.2078 4.2078 4.7614 4.7614 4.7614 4.7614 6.8084 6.8084 6.8084 6.8084 7.4285 7.4285 7.4285 7.4285 11.6175 11.6175 11.6175 11.6175 12.2264 12.2264 12.2264 12.2264 k = 0.0000 0.5000-0.0000 ( 2732 PWs) bands (ev): -9.3381 -9.3381 -9.3381 -9.3381 -8.6875 -8.6875 -8.6875 -8.6875 3.0196 3.0196 3.0196 3.0196 4.3063 4.3063 4.3063 4.3063 4.6876 4.6876 4.6876 4.6876 5.2484 5.2484 5.2484 5.2484 6.0480 6.0480 6.0480 6.0480 7.2559 7.2559 7.2559 7.2559 11.4881 11.4881 11.4881 11.4881 12.4719 12.4719 12.4719 12.4719 k = 0.0000 0.5000 0.0112 ( 2728 PWs) bands (ev): -9.3381 -9.3381 -9.3381 -9.3381 -8.6875 -8.6875 -8.6875 -8.6875 3.0207 3.0207 3.0207 3.0207 4.3038 4.3038 4.3038 4.3038 4.6883 4.6883 4.6883 4.6883 5.2516 5.2516 5.2516 5.2516 6.0470 6.0470 6.0470 6.0470 7.2542 7.2542 7.2542 7.2542 11.4884 11.4884 11.4884 11.4884 12.4704 12.4704 12.4704 12.4704 k = 0.0000 0.5000 0.0224 ( 2726 PWs) bands (ev): -9.3382 -9.3382 -9.3382 -9.3382 -8.6874 -8.6874 -8.6874 -8.6874 3.0237 3.0237 3.0237 3.0237 4.2965 4.2965 4.2965 4.2965 4.6905 4.6905 4.6905 4.6905 5.2612 5.2612 5.2612 5.2612 6.0441 6.0441 6.0441 6.0441 7.2492 7.2492 7.2492 7.2492 11.4893 11.4893 11.4893 11.4893 12.4659 12.4659 12.4659 12.4659 k = 0.0000 0.5000 0.0335 ( 2730 PWs) bands (ev): -9.3384 -9.3384 -9.3384 -9.3384 -8.6874 -8.6874 -8.6874 -8.6874 3.0287 3.0287 3.0287 3.0287 4.2846 4.2846 4.2846 4.2846 4.6942 4.6942 4.6942 4.6942 5.2767 5.2767 5.2767 5.2767 6.0392 6.0392 6.0392 6.0392 7.2410 7.2410 7.2410 7.2410 11.4907 11.4907 11.4907 11.4907 12.4585 12.4585 12.4585 12.4585 k = 0.0000 0.5000 0.0447 ( 2728 PWs) bands (ev): -9.3387 -9.3387 -9.3387 -9.3387 -8.6873 -8.6873 -8.6873 -8.6873 3.0358 3.0358 3.0358 3.0358 4.2687 4.2687 4.2687 4.2687 4.6994 4.6994 4.6994 4.6994 5.2977 5.2977 5.2977 5.2977 6.0323 6.0323 6.0323 6.0323 7.2295 7.2295 7.2295 7.2295 11.4926 11.4926 11.4926 11.4926 12.4483 12.4483 12.4483 12.4483 k = 0.0000 0.5000 0.0559 ( 2724 PWs) bands (ev): -9.3390 -9.3390 -9.3390 -9.3390 -8.6873 -8.6873 -8.6873 -8.6873 3.0448 3.0448 3.0448 3.0448 4.2495 4.2495 4.2495 4.2495 4.7059 4.7059 4.7059 4.7059 5.3235 5.3235 5.3235 5.3235 6.0236 6.0236 6.0236 6.0236 7.2150 7.2150 7.2150 7.2150 11.4950 11.4950 11.4950 11.4950 12.4354 12.4354 12.4354 12.4354 k = 0.0000 0.5000 0.0671 ( 2734 PWs) bands (ev): -9.3395 -9.3395 -9.3395 -9.3395 -8.6872 -8.6872 -8.6872 -8.6872 3.0556 3.0556 3.0556 3.0556 4.2275 4.2275 4.2275 4.2275 4.7139 4.7139 4.7139 4.7139 5.3534 5.3534 5.3534 5.3534 6.0131 6.0131 6.0131 6.0131 7.1974 7.1974 7.1974 7.1974 11.4979 11.4979 11.4979 11.4979 12.4198 12.4198 12.4198 12.4198 k = 0.0000 0.5000 0.0782 ( 2734 PWs) bands (ev): -9.3400 -9.3400 -9.3400 -9.3400 -8.6871 -8.6871 -8.6871 -8.6871 3.0683 3.0683 3.0683 3.0683 4.2033 4.2033 4.2033 4.2033 4.7232 4.7232 4.7232 4.7232 5.3867 5.3867 5.3867 5.3867 6.0008 6.0008 6.0008 6.0008 7.1771 7.1771 7.1771 7.1771 11.5011 11.5011 11.5011 11.5011 12.4019 12.4019 12.4019 12.4019 k = 0.0000 0.5000 0.0894 ( 2746 PWs) bands (ev): -9.3405 -9.3405 -9.3405 -9.3405 -8.6870 -8.6870 -8.6870 -8.6870 3.0827 3.0827 3.0827 3.0827 4.1776 4.1776 4.1776 4.1776 4.7338 4.7338 4.7338 4.7338 5.4228 5.4228 5.4228 5.4228 5.9869 5.9869 5.9869 5.9869 7.1540 7.1540 7.1540 7.1540 11.5048 11.5048 11.5048 11.5048 12.3817 12.3817 12.3817 12.3817 k = 0.0000 0.5000 0.1006 ( 2754 PWs) bands (ev): -9.3411 -9.3411 -9.3411 -9.3411 -8.6869 -8.6869 -8.6869 -8.6869 3.0988 3.0988 3.0988 3.0988 4.1508 4.1508 4.1508 4.1508 4.7456 4.7456 4.7456 4.7456 5.4610 5.4610 5.4610 5.4610 5.9713 5.9713 5.9713 5.9713 7.1285 7.1285 7.1285 7.1285 11.5087 11.5087 11.5087 11.5087 12.3594 12.3594 12.3594 12.3594 k = 0.0000 0.5000 0.1118 ( 2746 PWs) bands (ev): -9.3418 -9.3418 -9.3418 -9.3418 -8.6868 -8.6868 -8.6868 -8.6868 3.1164 3.1164 3.1164 3.1164 4.1234 4.1234 4.1234 4.1234 4.7587 4.7587 4.7587 4.7587 5.5009 5.5009 5.5009 5.5009 5.9542 5.9542 5.9542 5.9542 7.1008 7.1008 7.1008 7.1008 11.5128 11.5128 11.5128 11.5128 12.3354 12.3354 12.3354 12.3354 k = 0.0000 0.5000 0.1230 ( 2746 PWs) bands (ev): -9.3425 -9.3425 -9.3425 -9.3425 -8.6866 -8.6866 -8.6866 -8.6866 3.1354 3.1354 3.1354 3.1354 4.0957 4.0957 4.0957 4.0957 4.7728 4.7728 4.7728 4.7728 5.5419 5.5419 5.5419 5.5419 5.9358 5.9358 5.9358 5.9358 7.0710 7.0710 7.0710 7.0710 11.5171 11.5171 11.5171 11.5171 12.3097 12.3097 12.3097 12.3097 k = 0.0000 0.5000 0.1341 ( 2738 PWs) bands (ev): -9.3432 -9.3432 -9.3432 -9.3432 -8.6865 -8.6865 -8.6865 -8.6865 3.1558 3.1558 3.1558 3.1558 4.0682 4.0682 4.0682 4.0682 4.7880 4.7880 4.7880 4.7880 5.5835 5.5835 5.5835 5.5835 5.9161 5.9161 5.9161 5.9161 7.0395 7.0395 7.0395 7.0395 11.5215 11.5215 11.5215 11.5215 12.2828 12.2828 12.2828 12.2828 k = 0.0000 0.5000 0.1453 ( 2746 PWs) bands (ev): -9.3440 -9.3440 -9.3440 -9.3440 -8.6863 -8.6863 -8.6863 -8.6863 3.1772 3.1772 3.1772 3.1772 4.0410 4.0410 4.0410 4.0410 4.8041 4.8041 4.8041 4.8041 5.6255 5.6255 5.6255 5.6255 5.8953 5.8953 5.8953 5.8953 7.0065 7.0065 7.0065 7.0065 11.5260 11.5260 11.5260 11.5260 12.2549 12.2549 12.2549 12.2549 k = 0.0000 0.5000 0.1565 ( 2746 PWs) bands (ev): -9.3448 -9.3448 -9.3448 -9.3448 -8.6862 -8.6862 -8.6862 -8.6862 3.1997 3.1997 3.1997 3.1997 4.0143 4.0143 4.0143 4.0143 4.8211 4.8211 4.8211 4.8211 5.6672 5.6672 5.6672 5.6672 5.8737 5.8737 5.8737 5.8737 6.9724 6.9724 6.9724 6.9724 11.5304 11.5304 11.5304 11.5304 12.2262 12.2262 12.2262 12.2262 k = 0.0000 0.5000 0.1677 ( 2750 PWs) bands (ev): -9.3456 -9.3456 -9.3456 -9.3456 -8.6860 -8.6860 -8.6860 -8.6860 3.2229 3.2229 3.2229 3.2229 3.9885 3.9885 3.9885 3.9885 4.8387 4.8387 4.8387 4.8387 5.7083 5.7083 5.7083 5.7083 5.8515 5.8515 5.8515 5.8515 6.9373 6.9373 6.9373 6.9373 11.5348 11.5348 11.5348 11.5348 12.1970 12.1970 12.1970 12.1970 k = 0.0000 0.5000 0.1788 ( 2750 PWs) bands (ev): -9.3464 -9.3464 -9.3464 -9.3464 -8.6859 -8.6859 -8.6859 -8.6859 3.2468 3.2468 3.2468 3.2468 3.9637 3.9637 3.9637 3.9637 4.8570 4.8570 4.8570 4.8570 5.7479 5.7479 5.7479 5.7479 5.8295 5.8295 5.8295 5.8295 6.9017 6.9017 6.9017 6.9017 11.5390 11.5390 11.5390 11.5390 12.1677 12.1677 12.1677 12.1677 k = 0.0000 0.5000 0.1900 ( 2764 PWs) bands (ev): -9.3472 -9.3472 -9.3472 -9.3472 -8.6857 -8.6857 -8.6857 -8.6857 3.2710 3.2710 3.2710 3.2710 3.9399 3.9399 3.9399 3.9399 4.8757 4.8757 4.8757 4.8757 5.7801 5.7801 5.7801 5.7801 5.8134 5.8134 5.8134 5.8134 6.8659 6.8659 6.8659 6.8659 11.5430 11.5430 11.5430 11.5430 12.1385 12.1385 12.1385 12.1385 k = 0.0000 0.5000 0.2012 ( 2764 PWs) bands (ev): -9.3479 -9.3479 -9.3479 -9.3479 -8.6856 -8.6856 -8.6856 -8.6856 3.2953 3.2953 3.2953 3.2953 3.9173 3.9173 3.9173 3.9173 4.8946 4.8946 4.8946 4.8946 5.7743 5.7743 5.7743 5.7743 5.8337 5.8337 5.8337 5.8337 6.8301 6.8301 6.8301 6.8301 11.5469 11.5469 11.5469 11.5469 12.1098 12.1098 12.1098 12.1098 k = 0.0000 0.5000 0.2124 ( 2764 PWs) bands (ev): -9.3487 -9.3487 -9.3487 -9.3487 -8.6854 -8.6854 -8.6854 -8.6854 3.3195 3.3195 3.3195 3.3195 3.8961 3.8961 3.8961 3.8961 4.9137 4.9137 4.9137 4.9137 5.7527 5.7527 5.7527 5.7527 5.8684 5.8684 5.8684 5.8684 6.7949 6.7949 6.7949 6.7949 11.5504 11.5504 11.5505 11.5505 12.0817 12.0817 12.0817 12.0817 k = 0.0000 0.5000 0.2236 ( 2768 PWs) bands (ev): -9.3494 -9.3494 -9.3494 -9.3494 -8.6853 -8.6853 -8.6853 -8.6853 3.3434 3.3434 3.3434 3.3434 3.8763 3.8763 3.8763 3.8763 4.9326 4.9326 4.9326 4.9326 5.7298 5.7298 5.7298 5.7298 5.9027 5.9027 5.9027 5.9027 6.7605 6.7605 6.7605 6.7605 11.5537 11.5537 11.5537 11.5537 12.0547 12.0547 12.0547 12.0547 k = 0.0000 0.5000 0.2347 ( 2768 PWs) bands (ev): -9.3501 -9.3501 -9.3501 -9.3501 -8.6851 -8.6851 -8.6851 -8.6851 3.3666 3.3666 3.3666 3.3666 3.8580 3.8580 3.8580 3.8580 4.9513 4.9513 4.9513 4.9513 5.7072 5.7072 5.7072 5.7072 5.9353 5.9353 5.9353 5.9353 6.7273 6.7273 6.7273 6.7273 11.5567 11.5567 11.5567 11.5567 12.0289 12.0289 12.0289 12.0289 k = 0.0000 0.5000 0.2459 ( 2764 PWs) bands (ev): -9.3508 -9.3508 -9.3508 -9.3508 -8.6850 -8.6850 -8.6850 -8.6850 3.3889 3.3889 3.3889 3.3889 3.8413 3.8413 3.8413 3.8413 4.9693 4.9693 4.9693 4.9693 5.6852 5.6852 5.6852 5.6852 5.9657 5.9657 5.9657 5.9657 6.6957 6.6957 6.6957 6.6957 11.5594 11.5594 11.5594 11.5594 12.0047 12.0047 12.0047 12.0047 k = 0.0000 0.5000 0.2571 ( 2764 PWs) bands (ev): -9.3514 -9.3514 -9.3514 -9.3514 -8.6849 -8.6849 -8.6849 -8.6849 3.4098 3.4098 3.4098 3.4098 3.8262 3.8262 3.8262 3.8262 4.9866 4.9866 4.9866 4.9866 5.6644 5.6644 5.6644 5.6644 5.9935 5.9935 5.9935 5.9935 6.6661 6.6661 6.6661 6.6661 11.5618 11.5618 11.5618 11.5618 11.9823 11.9823 11.9823 11.9823 k = 0.0000 0.5000 0.2683 ( 2756 PWs) bands (ev): -9.3519 -9.3519 -9.3519 -9.3519 -8.6848 -8.6848 -8.6848 -8.6848 3.4293 3.4293 3.4293 3.4293 3.8128 3.8128 3.8128 3.8128 5.0027 5.0027 5.0027 5.0027 5.6449 5.6449 5.6449 5.6449 6.0187 6.0187 6.0187 6.0187 6.6389 6.6389 6.6389 6.6389 11.5639 11.5639 11.5639 11.5639 11.9619 11.9619 11.9619 11.9619 k = 0.0000 0.5000 0.2794 ( 2758 PWs) bands (ev): -9.3524 -9.3524 -9.3524 -9.3524 -8.6847 -8.6847 -8.6847 -8.6847 3.4469 3.4469 3.4469 3.4469 3.8010 3.8010 3.8010 3.8010 5.0175 5.0175 5.0175 5.0175 5.6273 5.6273 5.6273 5.6273 6.0408 6.0408 6.0408 6.0408 6.6143 6.6143 6.6143 6.6143 11.5657 11.5657 11.5657 11.5657 11.9438 11.9438 11.9438 11.9438 k = 0.0000 0.5000 0.2906 ( 2754 PWs) bands (ev): -9.3528 -9.3528 -9.3528 -9.3528 -8.6846 -8.6846 -8.6846 -8.6846 3.4623 3.4623 3.4623 3.4623 3.7911 3.7911 3.7911 3.7911 5.0307 5.0307 5.0307 5.0307 5.6117 5.6117 5.6117 5.6117 6.0599 6.0599 6.0599 6.0599 6.5929 6.5929 6.5929 6.5929 11.5671 11.5671 11.5671 11.5671 11.9282 11.9282 11.9282 11.9282 k = 0.0000 0.5000 0.3018 ( 2750 PWs) bands (ev): -9.3532 -9.3532 -9.3532 -9.3532 -8.6845 -8.6845 -8.6845 -8.6845 3.4754 3.4754 3.4754 3.4754 3.7829 3.7829 3.7829 3.7829 5.0419 5.0419 5.0419 5.0419 5.5984 5.5984 5.5984 5.5984 6.0756 6.0756 6.0756 6.0756 6.5749 6.5749 6.5749 6.5749 11.5683 11.5683 11.5683 11.5683 11.9151 11.9151 11.9151 11.9151 k = 0.0000 0.5000 0.3130 ( 2750 PWs) bands (ev): -9.3534 -9.3534 -9.3534 -9.3534 -8.6845 -8.6845 -8.6845 -8.6845 3.4858 3.4858 3.4858 3.4858 3.7765 3.7765 3.7765 3.7765 5.0510 5.0510 5.0510 5.0510 5.5878 5.5878 5.5878 5.5878 6.0880 6.0880 6.0880 6.0880 6.5605 6.5605 6.5605 6.5605 11.5692 11.5692 11.5692 11.5692 11.9048 11.9048 11.9048 11.9048 k = 0.0000 0.5000 0.3242 ( 2754 PWs) bands (ev): -9.3536 -9.3536 -9.3536 -9.3536 -8.6845 -8.6845 -8.6845 -8.6845 3.4934 3.4934 3.4934 3.4934 3.7719 3.7719 3.7719 3.7719 5.0576 5.0576 5.0576 5.0576 5.5800 5.5800 5.5800 5.5800 6.0969 6.0969 6.0969 6.0969 6.5501 6.5501 6.5501 6.5501 11.5698 11.5698 11.5698 11.5698 11.8974 11.8974 11.8974 11.8974 k = 0.0000 0.5000 0.3353 ( 2748 PWs) bands (ev): -9.3538 -9.3538 -9.3538 -9.3538 -8.6844 -8.6844 -8.6844 -8.6844 3.4980 3.4980 3.4980 3.4980 3.7691 3.7691 3.7691 3.7691 5.0617 5.0617 5.0617 5.0617 5.5753 5.5753 5.5753 5.5753 6.1023 6.1023 6.1023 6.1023 6.5438 6.5438 6.5438 6.5438 11.5702 11.5702 11.5702 11.5702 11.8929 11.8929 11.8929 11.8929 k = 0.0000 0.5000 0.3465 ( 2756 PWs) bands (ev): -9.3538 -9.3538 -9.3538 -9.3538 -8.6844 -8.6844 -8.6844 -8.6844 3.4995 3.4995 3.4995 3.4995 3.7682 3.7682 3.7682 3.7682 5.0630 5.0630 5.0630 5.0630 5.5737 5.5737 5.5737 5.5737 6.1041 6.1041 6.1041 6.1041 6.5417 6.5417 6.5417 6.5417 11.5703 11.5703 11.5703 11.5703 11.8914 11.8914 11.8914 11.8914 k = 0.5000 0.5000-0.0000 ( 2732 PWs) bands (ev): -8.8986 -8.8986 -8.8986 -8.8986 -8.8520 -8.8520 -8.8520 -8.8520 2.0669 2.0669 2.0669 2.0669 4.5861 4.5861 4.5861 4.5861 4.6982 4.6982 4.6982 4.6982 6.2363 6.2363 6.2363 6.2363 6.5143 6.5143 6.5143 6.5143 7.2479 7.2479 7.2479 7.2479 12.1470 12.1470 12.1470 12.1470 12.4650 12.4650 12.4650 12.4650 k = 0.5000 0.5000 0.0112 ( 2732 PWs) bands (ev): -8.8986 -8.8986 -8.8986 -8.8986 -8.8520 -8.8520 -8.8520 -8.8520 2.0682 2.0682 2.0682 2.0682 4.5848 4.5848 4.5848 4.5848 4.6988 4.6988 4.6988 4.6988 6.2346 6.2346 6.2346 6.2346 6.5130 6.5130 6.5130 6.5130 7.2493 7.2493 7.2493 7.2493 12.1471 12.1471 12.1471 12.1471 12.4656 12.4656 12.4656 12.4656 k = 0.5000 0.5000 0.0224 ( 2724 PWs) bands (ev): -8.8986 -8.8986 -8.8986 -8.8986 -8.8520 -8.8520 -8.8520 -8.8520 2.0721 2.0721 2.0721 2.0721 4.5809 4.5809 4.5809 4.5809 4.7008 4.7008 4.7008 4.7008 6.2297 6.2297 6.2297 6.2297 6.5090 6.5090 6.5090 6.5090 7.2536 7.2536 7.2536 7.2536 12.1474 12.1474 12.1474 12.1474 12.4676 12.4676 12.4676 12.4676 k = 0.5000 0.5000 0.0335 ( 2728 PWs) bands (ev): -8.8986 -8.8986 -8.8986 -8.8986 -8.8521 -8.8521 -8.8521 -8.8521 2.0785 2.0785 2.0785 2.0785 4.5740 4.5740 4.5740 4.5740 4.7043 4.7043 4.7043 4.7043 6.2217 6.2217 6.2217 6.2217 6.5023 6.5023 6.5023 6.5023 7.2606 7.2606 7.2606 7.2606 12.1479 12.1479 12.1479 12.1479 12.4709 12.4709 12.4709 12.4709 k = 0.5000 0.5000 0.0447 ( 2720 PWs) bands (ev): -8.8986 -8.8986 -8.8986 -8.8986 -8.8521 -8.8521 -8.8521 -8.8521 2.0875 2.0875 2.0875 2.0875 4.5639 4.5639 4.5639 4.5639 4.7097 4.7097 4.7097 4.7097 6.2110 6.2110 6.2110 6.2110 6.4931 6.4931 6.4931 6.4931 7.2701 7.2701 7.2701 7.2701 12.1486 12.1486 12.1486 12.1486 12.4754 12.4754 12.4754 12.4754 k = 0.5000 0.5000 0.0559 ( 2720 PWs) bands (ev): -8.8985 -8.8985 -8.8985 -8.8985 -8.8522 -8.8522 -8.8522 -8.8522 2.0990 2.0990 2.0990 2.0990 4.5503 4.5503 4.5503 4.5503 4.7172 4.7172 4.7172 4.7172 6.1979 6.1979 6.1979 6.1979 6.4813 6.4813 6.4813 6.4813 7.2817 7.2817 7.2817 7.2817 12.1495 12.1495 12.1495 12.1495 12.4811 12.4811 12.4811 12.4811 k = 0.5000 0.5000 0.0671 ( 2720 PWs) bands (ev): -8.8985 -8.8985 -8.8985 -8.8985 -8.8523 -8.8523 -8.8523 -8.8523 2.1130 2.1130 2.1130 2.1130 4.5331 4.5331 4.5331 4.5331 4.7270 4.7270 4.7270 4.7270 6.1828 6.1828 6.1828 6.1828 6.4669 6.4669 6.4669 6.4669 7.2951 7.2951 7.2951 7.2951 12.1505 12.1505 12.1505 12.1505 12.4880 12.4880 12.4880 12.4880 k = 0.5000 0.5000 0.0782 ( 2720 PWs) bands (ev): -8.8984 -8.8984 -8.8984 -8.8984 -8.8524 -8.8524 -8.8524 -8.8524 2.1296 2.1296 2.1296 2.1296 4.5122 4.5122 4.5122 4.5122 4.7390 4.7390 4.7390 4.7390 6.1662 6.1662 6.1662 6.1662 6.4500 6.4500 6.4500 6.4500 7.3098 7.3098 7.3098 7.3098 12.1516 12.1516 12.1516 12.1516 12.4960 12.4960 12.4960 12.4960 k = 0.5000 0.5000 0.0894 ( 2720 PWs) bands (ev): -8.8984 -8.8984 -8.8984 -8.8984 -8.8525 -8.8525 -8.8525 -8.8525 2.1486 2.1486 2.1486 2.1486 4.4877 4.4877 4.4877 4.4877 4.7532 4.7532 4.7532 4.7532 6.1486 6.1486 6.1486 6.1486 6.4307 6.4307 6.4307 6.4307 7.3257 7.3257 7.3257 7.3257 12.1529 12.1529 12.1529 12.1529 12.5050 12.5050 12.5050 12.5050 k = 0.5000 0.5000 0.1006 ( 2736 PWs) bands (ev): -8.8983 -8.8983 -8.8983 -8.8983 -8.8527 -8.8527 -8.8527 -8.8527 2.1700 2.1700 2.1700 2.1700 4.4597 4.4597 4.4597 4.4597 4.7697 4.7697 4.7697 4.7697 6.1303 6.1303 6.1303 6.1303 6.4091 6.4091 6.4091 6.4091 7.3422 7.3422 7.3422 7.3422 12.1543 12.1543 12.1543 12.1543 12.5150 12.5150 12.5150 12.5150 k = 0.5000 0.5000 0.1118 ( 2764 PWs) bands (ev): -8.8983 -8.8983 -8.8983 -8.8983 -8.8528 -8.8528 -8.8528 -8.8528 2.1939 2.1939 2.1939 2.1939 4.4281 4.4281 4.4281 4.4281 4.7882 4.7882 4.7882 4.7882 6.1117 6.1117 6.1117 6.1117 6.3851 6.3851 6.3851 6.3851 7.3592 7.3592 7.3592 7.3592 12.1557 12.1557 12.1557 12.1557 12.5258 12.5258 12.5258 12.5258 k = 0.5000 0.5000 0.1230 ( 2764 PWs) bands (ev): -8.8982 -8.8982 -8.8982 -8.8982 -8.8530 -8.8530 -8.8530 -8.8530 2.2201 2.2201 2.2201 2.2201 4.3932 4.3932 4.3932 4.3932 4.8088 4.8088 4.8088 4.8088 6.0932 6.0932 6.0932 6.0932 6.3590 6.3590 6.3590 6.3590 7.3763 7.3763 7.3763 7.3763 12.1572 12.1572 12.1572 12.1572 12.5374 12.5374 12.5374 12.5374 k = 0.5000 0.5000 0.1341 ( 2756 PWs) bands (ev): -8.8982 -8.8982 -8.8982 -8.8982 -8.8532 -8.8532 -8.8532 -8.8532 2.2486 2.2486 2.2486 2.2486 4.3551 4.3551 4.3551 4.3551 4.8314 4.8314 4.8314 4.8314 6.0750 6.0750 6.0750 6.0750 6.3308 6.3308 6.3308 6.3308 7.3933 7.3933 7.3933 7.3933 12.1588 12.1588 12.1588 12.1588 12.5496 12.5496 12.5496 12.5496 k = 0.5000 0.5000 0.1453 ( 2744 PWs) bands (ev): -8.8981 -8.8981 -8.8981 -8.8981 -8.8533 -8.8533 -8.8533 -8.8533 2.2794 2.2794 2.2794 2.2794 4.3140 4.3140 4.3140 4.3140 4.8559 4.8559 4.8559 4.8559 6.0574 6.0574 6.0574 6.0574 6.3006 6.3006 6.3006 6.3006 7.4100 7.4100 7.4100 7.4100 12.1603 12.1603 12.1603 12.1603 12.5622 12.5622 12.5622 12.5622 k = 0.5000 0.5000 0.1565 ( 2744 PWs) bands (ev): -8.8980 -8.8980 -8.8980 -8.8980 -8.8535 -8.8535 -8.8535 -8.8535 2.3123 2.3123 2.3123 2.3123 4.2700 4.2700 4.2700 4.2700 4.8823 4.8823 4.8823 4.8823 6.0406 6.0406 6.0406 6.0406 6.2684 6.2684 6.2684 6.2684 7.4263 7.4263 7.4263 7.4263 12.1619 12.1619 12.1619 12.1619 12.5752 12.5752 12.5752 12.5753 k = 0.5000 0.5000 0.1677 ( 2736 PWs) bands (ev): -8.8979 -8.8979 -8.8979 -8.8979 -8.8537 -8.8537 -8.8537 -8.8537 2.3474 2.3474 2.3474 2.3474 4.2234 4.2234 4.2234 4.2234 4.9104 4.9104 4.9104 4.9104 6.0247 6.0247 6.0247 6.0247 6.2345 6.2345 6.2345 6.2345 7.4419 7.4419 7.4419 7.4419 12.1636 12.1636 12.1636 12.1636 12.5885 12.5885 12.5885 12.5885 k = 0.5000 0.5000 0.1788 ( 2728 PWs) bands (ev): -8.8978 -8.8978 -8.8978 -8.8978 -8.8538 -8.8538 -8.8538 -8.8538 2.3845 2.3845 2.3845 2.3845 4.1743 4.1743 4.1743 4.1743 4.9402 4.9402 4.9402 4.9402 6.0097 6.0097 6.0097 6.0097 6.1989 6.1989 6.1989 6.1989 7.4568 7.4568 7.4568 7.4568 12.1652 12.1652 12.1652 12.1652 12.6018 12.6018 12.6018 12.6018 k = 0.5000 0.5000 0.1900 ( 2728 PWs) bands (ev): -8.8978 -8.8978 -8.8978 -8.8978 -8.8540 -8.8540 -8.8540 -8.8540 2.4235 2.4235 2.4235 2.4235 4.1231 4.1231 4.1231 4.1231 4.9717 4.9717 4.9717 4.9717 5.9959 5.9959 5.9959 5.9959 6.1618 6.1618 6.1618 6.1618 7.4709 7.4709 7.4709 7.4709 12.1667 12.1667 12.1667 12.1667 12.6151 12.6151 12.6151 12.6151 k = 0.5000 0.5000 0.2012 ( 2728 PWs) bands (ev): -8.8977 -8.8977 -8.8977 -8.8977 -8.8542 -8.8542 -8.8542 -8.8542 2.4643 2.4643 2.4643 2.4643 4.0701 4.0701 4.0701 4.0701 5.0048 5.0048 5.0048 5.0048 5.9830 5.9830 5.9830 5.9830 6.1232 6.1232 6.1232 6.1232 7.4841 7.4841 7.4841 7.4841 12.1683 12.1683 12.1683 12.1683 12.6281 12.6281 12.6281 12.6281 k = 0.5000 0.5000 0.2124 ( 2736 PWs) bands (ev): -8.8976 -8.8976 -8.8976 -8.8976 -8.8544 -8.8544 -8.8544 -8.8544 2.5069 2.5069 2.5069 2.5069 4.0154 4.0154 4.0154 4.0154 5.0394 5.0394 5.0394 5.0394 5.9713 5.9713 5.9713 5.9713 6.0834 6.0834 6.0834 6.0834 7.4964 7.4964 7.4964 7.4964 12.1698 12.1698 12.1698 12.1698 12.6409 12.6409 12.6409 12.6409 k = 0.5000 0.5000 0.2236 ( 2736 PWs) bands (ev): -8.8975 -8.8975 -8.8975 -8.8975 -8.8545 -8.8545 -8.8545 -8.8545 2.5509 2.5509 2.5509 2.5509 3.9595 3.9595 3.9595 3.9595 5.0754 5.0754 5.0754 5.0754 5.9604 5.9604 5.9604 5.9604 6.0427 6.0427 6.0427 6.0427 7.5077 7.5077 7.5077 7.5077 12.1712 12.1712 12.1712 12.1712 12.6531 12.6531 12.6531 12.6531 k = 0.5000 0.5000 0.2347 ( 2744 PWs) bands (ev): -8.8975 -8.8975 -8.8975 -8.8975 -8.8547 -8.8547 -8.8547 -8.8547 2.5963 2.5963 2.5963 2.5963 3.9027 3.9027 3.9027 3.9027 5.1127 5.1127 5.1127 5.1127 5.9499 5.9499 5.9499 5.9499 6.0015 6.0015 6.0015 6.0015 7.5181 7.5181 7.5181 7.5181 12.1725 12.1725 12.1725 12.1725 12.6648 12.6648 12.6648 12.6648 k = 0.5000 0.5000 0.2459 ( 2748 PWs) bands (ev): -8.8974 -8.8974 -8.8974 -8.8974 -8.8549 -8.8549 -8.8549 -8.8549 2.6427 2.6427 2.6427 2.6427 3.8454 3.8454 3.8454 3.8454 5.1513 5.1513 5.1513 5.1513 5.9371 5.9371 5.9371 5.9371 5.9628 5.9628 5.9628 5.9628 7.5274 7.5274 7.5274 7.5274 12.1738 12.1738 12.1738 12.1738 12.6757 12.6757 12.6757 12.6757 k = 0.5000 0.5000 0.2571 ( 2748 PWs) bands (ev): -8.8973 -8.8973 -8.8973 -8.8973 -8.8550 -8.8550 -8.8550 -8.8550 2.6899 2.6899 2.6899 2.6899 3.7881 3.7881 3.7881 3.7881 5.1911 5.1911 5.1911 5.1911 5.9069 5.9069 5.9069 5.9069 5.9416 5.9416 5.9416 5.9416 7.5358 7.5358 7.5358 7.5358 12.1750 12.1750 12.1750 12.1750 12.6858 12.6858 12.6858 12.6858 k = 0.5000 0.5000 0.2683 ( 2756 PWs) bands (ev): -8.8973 -8.8973 -8.8973 -8.8973 -8.8551 -8.8551 -8.8551 -8.8551 2.7374 2.7374 2.7374 2.7374 3.7314 3.7314 3.7314 3.7314 5.2319 5.2319 5.2319 5.2319 5.8646 5.8646 5.8646 5.8646 5.9329 5.9329 5.9329 5.9329 7.5431 7.5431 7.5431 7.5431 12.1760 12.1760 12.1760 12.1760 12.6950 12.6950 12.6950 12.6950 k = 0.5000 0.5000 0.2794 ( 2756 PWs) bands (ev): -8.8972 -8.8972 -8.8972 -8.8972 -8.8553 -8.8553 -8.8553 -8.8553 2.7846 2.7846 2.7846 2.7846 3.6759 3.6759 3.6759 3.6759 5.2737 5.2737 5.2737 5.2737 5.8201 5.8201 5.8201 5.8201 5.9268 5.9268 5.9268 5.9268 7.5495 7.5495 7.5495 7.5495 12.1770 12.1770 12.1770 12.1770 12.7032 12.7032 12.7032 12.7032 k = 0.5000 0.5000 0.2906 ( 2756 PWs) bands (ev): -8.8972 -8.8972 -8.8972 -8.8972 -8.8554 -8.8554 -8.8554 -8.8554 2.8306 2.8306 2.8306 2.8306 3.6226 3.6226 3.6226 3.6226 5.3164 5.3164 5.3164 5.3164 5.7748 5.7748 5.7748 5.7748 5.9220 5.9220 5.9220 5.9220 7.5548 7.5548 7.5548 7.5548 12.1778 12.1778 12.1778 12.1778 12.7102 12.7102 12.7102 12.7102 k = 0.5000 0.5000 0.3018 ( 2740 PWs) bands (ev): -8.8971 -8.8971 -8.8971 -8.8971 -8.8554 -8.8554 -8.8554 -8.8554 2.8743 2.8743 2.8743 2.8743 3.5730 3.5730 3.5730 3.5730 5.3598 5.3598 5.3598 5.3598 5.7291 5.7291 5.7291 5.7291 5.9182 5.9182 5.9182 5.9182 7.5592 7.5592 7.5592 7.5592 12.1785 12.1785 12.1785 12.1785 12.7161 12.7161 12.7161 12.7161 k = 0.5000 0.5000 0.3130 ( 2740 PWs) bands (ev): -8.8971 -8.8971 -8.8971 -8.8971 -8.8555 -8.8555 -8.8555 -8.8555 2.9136 2.9136 2.9136 2.9136 3.5290 3.5290 3.5290 3.5290 5.4037 5.4037 5.4037 5.4037 5.6834 5.6834 5.6834 5.6834 5.9153 5.9153 5.9153 5.9153 7.5626 7.5626 7.5626 7.5626 12.1790 12.1790 12.1790 12.1790 12.7207 12.7207 12.7207 12.7207 k = 0.5000 0.5000 0.3242 ( 2732 PWs) bands (ev): -8.8971 -8.8971 -8.8971 -8.8971 -8.8555 -8.8555 -8.8555 -8.8555 2.9458 2.9458 2.9458 2.9458 3.4933 3.4933 3.4933 3.4933 5.4477 5.4477 5.4477 5.4477 5.6381 5.6381 5.6381 5.6381 5.9133 5.9133 5.9133 5.9133 7.5650 7.5650 7.5650 7.5650 12.1794 12.1794 12.1794 12.1794 12.7240 12.7240 12.7240 12.7241 k = 0.5000 0.5000 0.3353 ( 2728 PWs) bands (ev): -8.8971 -8.8971 -8.8971 -8.8971 -8.8556 -8.8556 -8.8556 -8.8556 2.9675 2.9675 2.9675 2.9675 3.4695 3.4695 3.4695 3.4695 5.4903 5.4903 5.4903 5.4903 5.5946 5.5946 5.5946 5.5946 5.9121 5.9121 5.9121 5.9121 7.5665 7.5665 7.5665 7.5665 12.1796 12.1796 12.1796 12.1796 12.7261 12.7261 12.7261 12.7261 k = 0.5000 0.5000 0.3465 ( 2720 PWs) bands (ev): -8.8971 -8.8971 -8.8971 -8.8971 -8.8556 -8.8556 -8.8556 -8.8556 2.9753 2.9753 2.9753 2.9753 3.4611 3.4611 3.4611 3.4611 5.5178 5.5178 5.5178 5.5178 5.5668 5.5668 5.5668 5.5668 5.9117 5.9117 5.9117 5.9117 7.5669 7.5669 7.5669 7.5669 12.1797 12.1797 12.1797 12.1797 12.7267 12.7267 12.7267 12.7267 Writing output data file ZrO2.save init_run : 0.08s CPU 0.17s WALL ( 1 calls) electrons : 105.32s CPU 107.86s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 105.31s CPU 107.85s 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 : 0.02s CPU 0.03s WALL ( 402 calls) cegterg : 96.62s CPU 98.53s WALL ( 578 calls) Called by sum_band: Called by *egterg: h_psi : 51.16s CPU 52.41s WALL ( 9220 calls) s_psi : 1.32s CPU 1.44s WALL ( 9220 calls) g_psi : 0.16s CPU 0.18s WALL ( 8240 calls) cdiaghg : 40.68s CPU 41.44s WALL ( 8642 calls) cegterg:over : 3.95s CPU 4.06s WALL ( 8240 calls) cegterg:upda : 2.68s CPU 2.74s WALL ( 8240 calls) cegterg:last : 1.91s CPU 1.95s WALL ( 1784 calls) cdiaghg:chol : 2.25s CPU 2.14s WALL ( 8642 calls) cdiaghg:inve : 1.09s CPU 1.17s WALL ( 8642 calls) cdiaghg:para : 2.28s CPU 2.40s WALL ( 17284 calls) Called by h_psi: h_psi:vloc : 45.72s CPU 46.91s WALL ( 9220 calls) h_psi:vnl : 5.32s CPU 5.38s WALL ( 9220 calls) add_vuspsi : 2.05s CPU 2.22s WALL ( 9220 calls) General routines calbec : 3.24s CPU 3.14s WALL ( 9220 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 42.87s CPU 43.72s WALL ( 915240 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.14s CPU 0.25s WALL ( 804 calls) Parallel routines fft_scatter : 22.06s CPU 22.37s WALL ( 915263 calls) PWSCF : 1m56.83s CPU 2m18.22s WALL This run was terminated on: 21: 0:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=