Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:46 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: ./NaBeSb.save/ file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 102 38 10 11280 2550 378 Max 103 39 11 11291 2574 395 Sum 3679 1369 379 406215 92177 13847 bravais-lattice index = 14 lattice parameter (alat) = 7.8310 a.u. unit-cell volume = 935.3681 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.831024 celldm(2)= 1.000000 celldm(3)= 2.249035 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.249035 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.444635 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 Na 9.00 22.98980 Na( 1.00) Sb 5.00 121.76000 Sb( 1.00) Be 4.00 9.01220 Be( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1245174 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1245174 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1245174 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1245174 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1245174 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1245174 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1245174 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1245174 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1245174 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1245174 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1245174 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1245174 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 302 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113 k( 2) = ( 0.0113636 0.0065608 -0.0000000), wk = 0.0033113 k( 3) = ( 0.0227273 0.0131216 -0.0000000), wk = 0.0033113 k( 4) = ( 0.0340909 0.0196824 -0.0000000), wk = 0.0033113 k( 5) = ( 0.0454546 0.0262432 -0.0000000), wk = 0.0033113 k( 6) = ( 0.0568182 0.0328040 -0.0000000), wk = 0.0033113 k( 7) = ( 0.0681818 0.0393648 -0.0000000), wk = 0.0033113 k( 8) = ( 0.0795455 0.0459256 -0.0000000), wk = 0.0033113 k( 9) = ( 0.0909091 0.0524864 -0.0000000), wk = 0.0033113 k( 10) = ( 0.1022727 0.0590472 -0.0000000), wk = 0.0033113 k( 11) = ( 0.1136364 0.0656080 -0.0000000), wk = 0.0033113 k( 12) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0033113 k( 13) = ( 0.1363636 0.0787296 -0.0000000), wk = 0.0033113 k( 14) = ( 0.1477273 0.0852904 -0.0000000), wk = 0.0033113 k( 15) = ( 0.1590909 0.0918512 -0.0000000), wk = 0.0033113 k( 16) = ( 0.1704546 0.0984120 -0.0000000), wk = 0.0033113 k( 17) = ( 0.1818182 0.1049728 -0.0000000), wk = 0.0033113 k( 18) = ( 0.1931818 0.1115336 -0.0000000), wk = 0.0033113 k( 19) = ( 0.2045454 0.1180944 -0.0000000), wk = 0.0033113 k( 20) = ( 0.2159091 0.1246552 -0.0000000), wk = 0.0033113 k( 21) = ( 0.2272727 0.1312160 -0.0000000), wk = 0.0033113 k( 22) = ( 0.2386364 0.1377768 -0.0000000), wk = 0.0033113 k( 23) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0033113 k( 24) = ( 0.2613636 0.1508984 -0.0000000), wk = 0.0033113 k( 25) = ( 0.2727273 0.1574592 -0.0000000), wk = 0.0033113 k( 26) = ( 0.2840909 0.1640200 -0.0000000), wk = 0.0033113 k( 27) = ( 0.2954545 0.1705808 -0.0000000), wk = 0.0033113 k( 28) = ( 0.3068182 0.1771416 -0.0000000), wk = 0.0033113 k( 29) = ( 0.3181818 0.1837024 -0.0000000), wk = 0.0033113 k( 30) = ( 0.3295455 0.1902632 -0.0000000), wk = 0.0033113 k( 31) = ( 0.3409091 0.1968240 -0.0000000), wk = 0.0033113 k( 32) = ( 0.3522727 0.2033848 -0.0000000), wk = 0.0033113 k( 33) = ( 0.3636364 0.2099456 -0.0000000), wk = 0.0033113 k( 34) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0033113 k( 35) = ( 0.3863636 0.2230672 -0.0000000), wk = 0.0033113 k( 36) = ( 0.3977273 0.2296279 -0.0000000), wk = 0.0033113 k( 37) = ( 0.4090909 0.2361887 -0.0000000), wk = 0.0033113 k( 38) = ( 0.4204545 0.2427495 -0.0000000), wk = 0.0033113 k( 39) = ( 0.4318182 0.2493103 -0.0000000), wk = 0.0033113 k( 40) = ( 0.4431818 0.2558711 -0.0000000), wk = 0.0033113 k( 41) = ( 0.4545455 0.2624319 -0.0000000), wk = 0.0033113 k( 42) = ( 0.4659091 0.2689927 -0.0000000), wk = 0.0033113 k( 43) = ( 0.4772727 0.2755535 -0.0000000), wk = 0.0033113 k( 44) = ( 0.4886364 0.2821143 -0.0000000), wk = 0.0033113 k( 45) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033113 k( 46) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033113 k( 47) = ( 0.4935897 0.2997780 -0.0000000), wk = 0.0033113 k( 48) = ( 0.4871795 0.3108809 -0.0000000), wk = 0.0033113 k( 49) = ( 0.4807692 0.3219838 -0.0000000), wk = 0.0033113 k( 50) = ( 0.4743590 0.3330867 -0.0000000), wk = 0.0033113 k( 51) = ( 0.4679487 0.3441896 -0.0000000), wk = 0.0033113 k( 52) = ( 0.4615385 0.3552925 -0.0000000), wk = 0.0033113 k( 53) = ( 0.4551282 0.3663954 -0.0000000), wk = 0.0033113 k( 54) = ( 0.4487179 0.3774983 -0.0000000), wk = 0.0033113 k( 55) = ( 0.4423077 0.3886011 -0.0000000), wk = 0.0033113 k( 56) = ( 0.4358974 0.3997040 -0.0000000), wk = 0.0033113 k( 57) = ( 0.4294872 0.4108069 -0.0000000), wk = 0.0033113 k( 58) = ( 0.4230769 0.4219098 -0.0000000), wk = 0.0033113 k( 59) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0033113 k( 60) = ( 0.4102564 0.4441156 -0.0000000), wk = 0.0033113 k( 61) = ( 0.4038462 0.4552185 -0.0000000), wk = 0.0033113 k( 62) = ( 0.3974359 0.4663214 -0.0000000), wk = 0.0033113 k( 63) = ( 0.3910256 0.4774243 -0.0000000), wk = 0.0033113 k( 64) = ( 0.3846154 0.4885271 -0.0000000), wk = 0.0033113 k( 65) = ( 0.3782051 0.4996300 -0.0000000), wk = 0.0033113 k( 66) = ( 0.3717949 0.5107329 -0.0000000), wk = 0.0033113 k( 67) = ( 0.3653846 0.5218358 -0.0000000), wk = 0.0033113 k( 68) = ( 0.3589744 0.5329387 -0.0000000), wk = 0.0033113 k( 69) = ( 0.3525641 0.5440416 -0.0000000), wk = 0.0033113 k( 70) = ( 0.3461538 0.5551445 -0.0000000), wk = 0.0033113 k( 71) = ( 0.3397436 0.5662474 -0.0000000), wk = 0.0033113 k( 72) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033113 k( 73) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033113 k( 74) = ( 0.3267974 0.5660297 -0.0000000), wk = 0.0033113 k( 75) = ( 0.3202614 0.5547091 -0.0000000), wk = 0.0033113 k( 76) = ( 0.3137255 0.5433885 -0.0000000), wk = 0.0033113 k( 77) = ( 0.3071895 0.5320679 -0.0000000), wk = 0.0033113 k( 78) = ( 0.3006536 0.5207473 -0.0000000), wk = 0.0033113 k( 79) = ( 0.2941177 0.5094267 -0.0000000), wk = 0.0033113 k( 80) = ( 0.2875817 0.4981061 -0.0000000), wk = 0.0033113 k( 81) = ( 0.2810457 0.4867855 -0.0000000), wk = 0.0033113 k( 82) = ( 0.2745098 0.4754649 -0.0000000), wk = 0.0033113 k( 83) = ( 0.2679739 0.4641443 -0.0000000), wk = 0.0033113 k( 84) = ( 0.2614379 0.4528237 -0.0000000), wk = 0.0033113 k( 85) = ( 0.2549020 0.4415031 -0.0000000), wk = 0.0033113 k( 86) = ( 0.2483660 0.4301825 -0.0000000), wk = 0.0033113 k( 87) = ( 0.2418301 0.4188620 -0.0000000), wk = 0.0033113 k( 88) = ( 0.2352941 0.4075414 -0.0000000), wk = 0.0033113 k( 89) = ( 0.2287582 0.3962208 -0.0000000), wk = 0.0033113 k( 90) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0033113 k( 91) = ( 0.2156863 0.3735796 -0.0000000), wk = 0.0033113 k( 92) = ( 0.2091503 0.3622590 -0.0000000), wk = 0.0033113 k( 93) = ( 0.2026144 0.3509384 -0.0000000), wk = 0.0033113 k( 94) = ( 0.1960784 0.3396178 -0.0000000), wk = 0.0033113 k( 95) = ( 0.1895425 0.3282972 -0.0000000), wk = 0.0033113 k( 96) = ( 0.1830065 0.3169766 -0.0000000), wk = 0.0033113 k( 97) = ( 0.1764706 0.3056560 -0.0000000), wk = 0.0033113 k( 98) = ( 0.1699346 0.2943354 -0.0000000), wk = 0.0033113 k( 99) = ( 0.1633987 0.2830148 -0.0000000), wk = 0.0033113 k( 100) = ( 0.1568627 0.2716943 -0.0000000), wk = 0.0033113 k( 101) = ( 0.1503268 0.2603737 -0.0000000), wk = 0.0033113 k( 102) = ( 0.1437908 0.2490531 -0.0000000), wk = 0.0033113 k( 103) = ( 0.1372549 0.2377325 -0.0000000), wk = 0.0033113 k( 104) = ( 0.1307190 0.2264119 -0.0000000), wk = 0.0033113 k( 105) = ( 0.1241830 0.2150913 -0.0000000), wk = 0.0033113 k( 106) = ( 0.1176471 0.2037707 -0.0000000), wk = 0.0033113 k( 107) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0033113 k( 108) = ( 0.1045752 0.1811295 -0.0000000), wk = 0.0033113 k( 109) = ( 0.0980392 0.1698089 -0.0000000), wk = 0.0033113 k( 110) = ( 0.0915033 0.1584883 -0.0000000), wk = 0.0033113 k( 111) = ( 0.0849673 0.1471677 -0.0000000), wk = 0.0033113 k( 112) = ( 0.0784314 0.1358471 -0.0000000), wk = 0.0033113 k( 113) = ( 0.0718954 0.1245265 -0.0000000), wk = 0.0033113 k( 114) = ( 0.0653595 0.1132059 -0.0000000), wk = 0.0033113 k( 115) = ( 0.0588235 0.1018853 -0.0000000), wk = 0.0033113 k( 116) = ( 0.0522876 0.0905647 -0.0000000), wk = 0.0033113 k( 117) = ( 0.0457516 0.0792441 -0.0000000), wk = 0.0033113 k( 118) = ( 0.0392157 0.0679236 -0.0000000), wk = 0.0033113 k( 119) = ( 0.0326797 0.0566030 -0.0000000), wk = 0.0033113 k( 120) = ( 0.0261438 0.0452824 -0.0000000), wk = 0.0033113 k( 121) = ( 0.0196078 0.0339618 -0.0000000), wk = 0.0033113 k( 122) = ( 0.0130719 0.0226412 -0.0000000), wk = 0.0033113 k( 123) = ( 0.0065359 0.0113206 -0.0000000), wk = 0.0033113 k( 124) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113 k( 126) = ( 0.0000000 0.0000000 0.0130775), wk = 0.0033113 k( 127) = ( 0.0000000 0.0000000 0.0261550), wk = 0.0033113 k( 128) = ( 0.0000000 0.0000000 0.0392325), wk = 0.0033113 k( 129) = ( 0.0000000 0.0000000 0.0523100), wk = 0.0033113 k( 130) = ( 0.0000000 0.0000000 0.0653875), wk = 0.0033113 k( 131) = ( 0.0000000 0.0000000 0.0784650), wk = 0.0033113 k( 132) = ( 0.0000000 0.0000000 0.0915425), wk = 0.0033113 k( 133) = ( 0.0000000 0.0000000 0.1046200), wk = 0.0033113 k( 134) = ( 0.0000000 0.0000000 0.1176976), wk = 0.0033113 k( 135) = ( 0.0000000 0.0000000 0.1307751), wk = 0.0033113 k( 136) = ( 0.0000000 0.0000000 0.1438526), wk = 0.0033113 k( 137) = ( 0.0000000 0.0000000 0.1569301), wk = 0.0033113 k( 138) = ( 0.0000000 0.0000000 0.1700076), wk = 0.0033113 k( 139) = ( 0.0000000 0.0000000 0.1830851), wk = 0.0033113 k( 140) = ( 0.0000000 0.0000000 0.1961626), wk = 0.0033113 k( 141) = ( 0.0000000 0.0000000 0.2092401), wk = 0.0033113 k( 142) = ( 0.0000000 0.0000000 0.2223176), wk = 0.0033113 k( 143) = ( 0.0000000 0.0000000 0.2223176), wk = 0.0033113 k( 144) = ( 0.0113636 0.0065608 0.2223176), wk = 0.0033113 k( 145) = ( 0.0227273 0.0131216 0.2223176), wk = 0.0033113 k( 146) = ( 0.0340909 0.0196824 0.2223176), wk = 0.0033113 k( 147) = ( 0.0454546 0.0262432 0.2223176), wk = 0.0033113 k( 148) = ( 0.0568182 0.0328040 0.2223176), wk = 0.0033113 k( 149) = ( 0.0681818 0.0393648 0.2223176), wk = 0.0033113 k( 150) = ( 0.0795455 0.0459256 0.2223176), wk = 0.0033113 k( 151) = ( 0.0909091 0.0524864 0.2223176), wk = 0.0033113 k( 152) = ( 0.1022727 0.0590472 0.2223176), wk = 0.0033113 k( 153) = ( 0.1136364 0.0656080 0.2223176), wk = 0.0033113 k( 154) = ( 0.1250000 0.0721688 0.2223176), wk = 0.0033113 k( 155) = ( 0.1363636 0.0787296 0.2223176), wk = 0.0033113 k( 156) = ( 0.1477273 0.0852904 0.2223176), wk = 0.0033113 k( 157) = ( 0.1590909 0.0918512 0.2223176), wk = 0.0033113 k( 158) = ( 0.1704546 0.0984120 0.2223176), wk = 0.0033113 k( 159) = ( 0.1818182 0.1049728 0.2223176), wk = 0.0033113 k( 160) = ( 0.1931818 0.1115336 0.2223176), wk = 0.0033113 k( 161) = ( 0.2045454 0.1180944 0.2223176), wk = 0.0033113 k( 162) = ( 0.2159091 0.1246552 0.2223176), wk = 0.0033113 k( 163) = ( 0.2272727 0.1312160 0.2223176), wk = 0.0033113 k( 164) = ( 0.2386364 0.1377768 0.2223176), wk = 0.0033113 k( 165) = ( 0.2500000 0.1443376 0.2223176), wk = 0.0033113 k( 166) = ( 0.2613636 0.1508984 0.2223176), wk = 0.0033113 k( 167) = ( 0.2727273 0.1574592 0.2223176), wk = 0.0033113 k( 168) = ( 0.2840909 0.1640200 0.2223176), wk = 0.0033113 k( 169) = ( 0.2954545 0.1705808 0.2223176), wk = 0.0033113 k( 170) = ( 0.3068182 0.1771416 0.2223176), wk = 0.0033113 k( 171) = ( 0.3181818 0.1837024 0.2223176), wk = 0.0033113 k( 172) = ( 0.3295455 0.1902632 0.2223176), wk = 0.0033113 k( 173) = ( 0.3409091 0.1968240 0.2223176), wk = 0.0033113 k( 174) = ( 0.3522727 0.2033848 0.2223176), wk = 0.0033113 k( 175) = ( 0.3636364 0.2099456 0.2223176), wk = 0.0033113 k( 176) = ( 0.3750000 0.2165064 0.2223176), wk = 0.0033113 k( 177) = ( 0.3863636 0.2230672 0.2223176), wk = 0.0033113 k( 178) = ( 0.3977273 0.2296279 0.2223176), wk = 0.0033113 k( 179) = ( 0.4090909 0.2361887 0.2223176), wk = 0.0033113 k( 180) = ( 0.4204545 0.2427495 0.2223176), wk = 0.0033113 k( 181) = ( 0.4318182 0.2493103 0.2223176), wk = 0.0033113 k( 182) = ( 0.4431818 0.2558711 0.2223176), wk = 0.0033113 k( 183) = ( 0.4545455 0.2624319 0.2223176), wk = 0.0033113 k( 184) = ( 0.4659091 0.2689927 0.2223176), wk = 0.0033113 k( 185) = ( 0.4772727 0.2755535 0.2223176), wk = 0.0033113 k( 186) = ( 0.4886364 0.2821143 0.2223176), wk = 0.0033113 k( 187) = ( 0.5000000 0.2886751 0.2223176), wk = 0.0033113 k( 188) = ( 0.5000000 0.2886751 0.2223176), wk = 0.0033113 k( 189) = ( 0.4935897 0.2997780 0.2223176), wk = 0.0033113 k( 190) = ( 0.4871795 0.3108809 0.2223176), wk = 0.0033113 k( 191) = ( 0.4807692 0.3219838 0.2223176), wk = 0.0033113 k( 192) = ( 0.4743590 0.3330867 0.2223176), wk = 0.0033113 k( 193) = ( 0.4679487 0.3441896 0.2223176), wk = 0.0033113 k( 194) = ( 0.4615385 0.3552925 0.2223176), wk = 0.0033113 k( 195) = ( 0.4551282 0.3663954 0.2223176), wk = 0.0033113 k( 196) = ( 0.4487179 0.3774983 0.2223176), wk = 0.0033113 k( 197) = ( 0.4423077 0.3886011 0.2223176), wk = 0.0033113 k( 198) = ( 0.4358974 0.3997040 0.2223176), wk = 0.0033113 k( 199) = ( 0.4294872 0.4108069 0.2223176), wk = 0.0033113 k( 200) = ( 0.4230769 0.4219098 0.2223176), wk = 0.0033113 k( 201) = ( 0.4166667 0.4330127 0.2223176), wk = 0.0033113 k( 202) = ( 0.4102564 0.4441156 0.2223176), wk = 0.0033113 k( 203) = ( 0.4038462 0.4552185 0.2223176), wk = 0.0033113 k( 204) = ( 0.3974359 0.4663214 0.2223176), wk = 0.0033113 k( 205) = ( 0.3910256 0.4774243 0.2223176), wk = 0.0033113 k( 206) = ( 0.3846154 0.4885271 0.2223176), wk = 0.0033113 k( 207) = ( 0.3782051 0.4996300 0.2223176), wk = 0.0033113 k( 208) = ( 0.3717949 0.5107329 0.2223176), wk = 0.0033113 k( 209) = ( 0.3653846 0.5218358 0.2223176), wk = 0.0033113 k( 210) = ( 0.3589744 0.5329387 0.2223176), wk = 0.0033113 k( 211) = ( 0.3525641 0.5440416 0.2223176), wk = 0.0033113 k( 212) = ( 0.3461538 0.5551445 0.2223176), wk = 0.0033113 k( 213) = ( 0.3397436 0.5662474 0.2223176), wk = 0.0033113 k( 214) = ( 0.3333333 0.5773503 0.2223176), wk = 0.0033113 k( 215) = ( 0.3333333 0.5773503 0.2223176), wk = 0.0033113 k( 216) = ( 0.3267974 0.5660297 0.2223176), wk = 0.0033113 k( 217) = ( 0.3202614 0.5547091 0.2223176), wk = 0.0033113 k( 218) = ( 0.3137255 0.5433885 0.2223176), wk = 0.0033113 k( 219) = ( 0.3071895 0.5320679 0.2223176), wk = 0.0033113 k( 220) = ( 0.3006536 0.5207473 0.2223176), wk = 0.0033113 k( 221) = ( 0.2941177 0.5094267 0.2223176), wk = 0.0033113 k( 222) = ( 0.2875817 0.4981061 0.2223176), wk = 0.0033113 k( 223) = ( 0.2810457 0.4867855 0.2223176), wk = 0.0033113 k( 224) = ( 0.2745098 0.4754649 0.2223176), wk = 0.0033113 k( 225) = ( 0.2679739 0.4641443 0.2223176), wk = 0.0033113 k( 226) = ( 0.2614379 0.4528237 0.2223176), wk = 0.0033113 k( 227) = ( 0.2549020 0.4415031 0.2223176), wk = 0.0033113 k( 228) = ( 0.2483660 0.4301825 0.2223176), wk = 0.0033113 k( 229) = ( 0.2418301 0.4188620 0.2223176), wk = 0.0033113 k( 230) = ( 0.2352941 0.4075414 0.2223176), wk = 0.0033113 k( 231) = ( 0.2287582 0.3962208 0.2223176), wk = 0.0033113 k( 232) = ( 0.2222222 0.3849002 0.2223176), wk = 0.0033113 k( 233) = ( 0.2156863 0.3735796 0.2223176), wk = 0.0033113 k( 234) = ( 0.2091503 0.3622590 0.2223176), wk = 0.0033113 k( 235) = ( 0.2026144 0.3509384 0.2223176), wk = 0.0033113 k( 236) = ( 0.1960784 0.3396178 0.2223176), wk = 0.0033113 k( 237) = ( 0.1895425 0.3282972 0.2223176), wk = 0.0033113 k( 238) = ( 0.1830065 0.3169766 0.2223176), wk = 0.0033113 k( 239) = ( 0.1764706 0.3056560 0.2223176), wk = 0.0033113 k( 240) = ( 0.1699346 0.2943354 0.2223176), wk = 0.0033113 k( 241) = ( 0.1633987 0.2830148 0.2223176), wk = 0.0033113 k( 242) = ( 0.1568627 0.2716943 0.2223176), wk = 0.0033113 k( 243) = ( 0.1503268 0.2603737 0.2223176), wk = 0.0033113 k( 244) = ( 0.1437908 0.2490531 0.2223176), wk = 0.0033113 k( 245) = ( 0.1372549 0.2377325 0.2223176), wk = 0.0033113 k( 246) = ( 0.1307190 0.2264119 0.2223176), wk = 0.0033113 k( 247) = ( 0.1241830 0.2150913 0.2223176), wk = 0.0033113 k( 248) = ( 0.1176471 0.2037707 0.2223176), wk = 0.0033113 k( 249) = ( 0.1111111 0.1924501 0.2223176), wk = 0.0033113 k( 250) = ( 0.1045752 0.1811295 0.2223176), wk = 0.0033113 k( 251) = ( 0.0980392 0.1698089 0.2223176), wk = 0.0033113 k( 252) = ( 0.0915033 0.1584883 0.2223176), wk = 0.0033113 k( 253) = ( 0.0849673 0.1471677 0.2223176), wk = 0.0033113 k( 254) = ( 0.0784314 0.1358471 0.2223176), wk = 0.0033113 k( 255) = ( 0.0718954 0.1245265 0.2223176), wk = 0.0033113 k( 256) = ( 0.0653595 0.1132059 0.2223176), wk = 0.0033113 k( 257) = ( 0.0588235 0.1018853 0.2223176), wk = 0.0033113 k( 258) = ( 0.0522876 0.0905647 0.2223176), wk = 0.0033113 k( 259) = ( 0.0457516 0.0792441 0.2223176), wk = 0.0033113 k( 260) = ( 0.0392157 0.0679236 0.2223176), wk = 0.0033113 k( 261) = ( 0.0326797 0.0566030 0.2223176), wk = 0.0033113 k( 262) = ( 0.0261438 0.0452824 0.2223176), wk = 0.0033113 k( 263) = ( 0.0196078 0.0339618 0.2223176), wk = 0.0033113 k( 264) = ( 0.0130719 0.0226412 0.2223176), wk = 0.0033113 k( 265) = ( 0.0065359 0.0113206 0.2223176), wk = 0.0033113 k( 266) = ( 0.0000000 0.0000000 0.2223176), wk = 0.0033113 k( 267) = ( 0.5000000 0.2886751 0.2223176), wk = 0.0033113 k( 268) = ( 0.5000000 0.2886751 0.2092401), wk = 0.0033113 k( 269) = ( 0.5000000 0.2886751 0.1961626), wk = 0.0033113 k( 270) = ( 0.5000000 0.2886751 0.1830851), wk = 0.0033113 k( 271) = ( 0.5000000 0.2886751 0.1700076), wk = 0.0033113 k( 272) = ( 0.5000000 0.2886751 0.1569301), wk = 0.0033113 k( 273) = ( 0.5000000 0.2886751 0.1438526), wk = 0.0033113 k( 274) = ( 0.5000000 0.2886751 0.1307751), wk = 0.0033113 k( 275) = ( 0.5000000 0.2886751 0.1176976), wk = 0.0033113 k( 276) = ( 0.5000000 0.2886751 0.1046200), wk = 0.0033113 k( 277) = ( 0.5000000 0.2886751 0.0915425), wk = 0.0033113 k( 278) = ( 0.5000000 0.2886751 0.0784650), wk = 0.0033113 k( 279) = ( 0.5000000 0.2886751 0.0653875), wk = 0.0033113 k( 280) = ( 0.5000000 0.2886751 0.0523100), wk = 0.0033113 k( 281) = ( 0.5000000 0.2886751 0.0392325), wk = 0.0033113 k( 282) = ( 0.5000000 0.2886751 0.0261550), wk = 0.0033113 k( 283) = ( 0.5000000 0.2886751 0.0130775), wk = 0.0033113 k( 284) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033113 k( 285) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033113 k( 286) = ( 0.3333333 0.5773503 0.0130775), wk = 0.0033113 k( 287) = ( 0.3333333 0.5773503 0.0261550), wk = 0.0033113 k( 288) = ( 0.3333333 0.5773503 0.0392325), wk = 0.0033113 k( 289) = ( 0.3333333 0.5773503 0.0523100), wk = 0.0033113 k( 290) = ( 0.3333333 0.5773503 0.0653875), wk = 0.0033113 k( 291) = ( 0.3333333 0.5773503 0.0784650), wk = 0.0033113 k( 292) = ( 0.3333333 0.5773503 0.0915425), wk = 0.0033113 k( 293) = ( 0.3333333 0.5773503 0.1046200), wk = 0.0033113 k( 294) = ( 0.3333333 0.5773503 0.1176976), wk = 0.0033113 k( 295) = ( 0.3333333 0.5773503 0.1307751), wk = 0.0033113 k( 296) = ( 0.3333333 0.5773503 0.1438526), wk = 0.0033113 k( 297) = ( 0.3333333 0.5773503 0.1569301), wk = 0.0033113 k( 298) = ( 0.3333333 0.5773503 0.1700076), wk = 0.0033113 k( 299) = ( 0.3333333 0.5773503 0.1830851), wk = 0.0033113 k( 300) = ( 0.3333333 0.5773503 0.1961626), wk = 0.0033113 k( 301) = ( 0.3333333 0.5773503 0.2092401), wk = 0.0033113 k( 302) = ( 0.3333333 0.5773503 0.2223176), wk = 0.0033113 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113 k( 2) = ( 0.0113636 -0.0000000 -0.0000000), wk = 0.0033113 k( 3) = ( 0.0227273 -0.0000000 -0.0000000), wk = 0.0033113 k( 4) = ( 0.0340909 -0.0000000 0.0000000), wk = 0.0033113 k( 5) = ( 0.0454546 -0.0000000 -0.0000000), wk = 0.0033113 k( 6) = ( 0.0568182 -0.0000000 0.0000000), wk = 0.0033113 k( 7) = ( 0.0681818 -0.0000000 0.0000000), wk = 0.0033113 k( 8) = ( 0.0795455 -0.0000000 0.0000000), wk = 0.0033113 k( 9) = ( 0.0909091 0.0000000 -0.0000000), wk = 0.0033113 k( 10) = ( 0.1022727 -0.0000000 0.0000000), wk = 0.0033113 k( 11) = ( 0.1136364 -0.0000000 0.0000000), wk = 0.0033113 k( 12) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0033113 k( 13) = ( 0.1363636 -0.0000000 0.0000000), wk = 0.0033113 k( 14) = ( 0.1477273 -0.0000000 -0.0000000), wk = 0.0033113 k( 15) = ( 0.1590909 -0.0000000 -0.0000000), wk = 0.0033113 k( 16) = ( 0.1704546 -0.0000000 0.0000000), wk = 0.0033113 k( 17) = ( 0.1818182 0.0000000 -0.0000000), wk = 0.0033113 k( 18) = ( 0.1931818 -0.0000000 -0.0000000), wk = 0.0033113 k( 19) = ( 0.2045454 -0.0000000 0.0000000), wk = 0.0033113 k( 20) = ( 0.2159091 -0.0000000 0.0000000), wk = 0.0033113 k( 21) = ( 0.2272727 -0.0000000 -0.0000000), wk = 0.0033113 k( 22) = ( 0.2386364 -0.0000000 0.0000000), wk = 0.0033113 k( 23) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0033113 k( 24) = ( 0.2613636 -0.0000000 0.0000000), wk = 0.0033113 k( 25) = ( 0.2727273 -0.0000000 0.0000000), wk = 0.0033113 k( 26) = ( 0.2840909 -0.0000000 0.0000000), wk = 0.0033113 k( 27) = ( 0.2954545 -0.0000000 -0.0000000), wk = 0.0033113 k( 28) = ( 0.3068182 -0.0000000 0.0000000), wk = 0.0033113 k( 29) = ( 0.3181818 -0.0000000 -0.0000000), wk = 0.0033113 k( 30) = ( 0.3295455 -0.0000000 0.0000000), wk = 0.0033113 k( 31) = ( 0.3409091 -0.0000000 -0.0000000), wk = 0.0033113 k( 32) = ( 0.3522727 -0.0000000 0.0000000), wk = 0.0033113 k( 33) = ( 0.3636364 0.0000000 -0.0000000), wk = 0.0033113 k( 34) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0033113 k( 35) = ( 0.3863636 -0.0000000 -0.0000000), wk = 0.0033113 k( 36) = ( 0.3977273 -0.0000000 0.0000000), wk = 0.0033113 k( 37) = ( 0.4090909 -0.0000000 -0.0000000), wk = 0.0033113 k( 38) = ( 0.4204545 -0.0000000 -0.0000000), wk = 0.0033113 k( 39) = ( 0.4318182 -0.0000000 0.0000000), wk = 0.0033113 k( 40) = ( 0.4431818 -0.0000000 0.0000000), wk = 0.0033113 k( 41) = ( 0.4545455 -0.0000000 -0.0000000), wk = 0.0033113 k( 42) = ( 0.4659091 -0.0000000 -0.0000000), wk = 0.0033113 k( 43) = ( 0.4772727 -0.0000000 -0.0000000), wk = 0.0033113 k( 44) = ( 0.4886364 0.0000000 0.0000000), wk = 0.0033113 k( 45) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0033113 k( 46) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0033113 k( 47) = ( 0.4935897 0.0128205 0.0000000), wk = 0.0033113 k( 48) = ( 0.4871795 0.0256410 -0.0000000), wk = 0.0033113 k( 49) = ( 0.4807692 0.0384615 -0.0000000), wk = 0.0033113 k( 50) = ( 0.4743590 0.0512821 0.0000000), wk = 0.0033113 k( 51) = ( 0.4679487 0.0641026 0.0000000), wk = 0.0033113 k( 52) = ( 0.4615385 0.0769231 0.0000000), wk = 0.0033113 k( 53) = ( 0.4551282 0.0897436 0.0000000), wk = 0.0033113 k( 54) = ( 0.4487179 0.1025641 0.0000000), wk = 0.0033113 k( 55) = ( 0.4423077 0.1153846 0.0000000), wk = 0.0033113 k( 56) = ( 0.4358974 0.1282051 0.0000000), wk = 0.0033113 k( 57) = ( 0.4294872 0.1410256 0.0000000), wk = 0.0033113 k( 58) = ( 0.4230769 0.1538461 0.0000000), wk = 0.0033113 k( 59) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0033113 k( 60) = ( 0.4102564 0.1794872 -0.0000000), wk = 0.0033113 k( 61) = ( 0.4038462 0.1923077 0.0000000), wk = 0.0033113 k( 62) = ( 0.3974359 0.2051282 0.0000000), wk = 0.0033113 k( 63) = ( 0.3910256 0.2179487 0.0000000), wk = 0.0033113 k( 64) = ( 0.3846154 0.2307692 -0.0000000), wk = 0.0033113 k( 65) = ( 0.3782051 0.2435897 -0.0000000), wk = 0.0033113 k( 66) = ( 0.3717949 0.2564103 0.0000000), wk = 0.0033113 k( 67) = ( 0.3653846 0.2692308 -0.0000000), wk = 0.0033113 k( 68) = ( 0.3589744 0.2820513 -0.0000000), wk = 0.0033113 k( 69) = ( 0.3525641 0.2948718 0.0000000), wk = 0.0033113 k( 70) = ( 0.3461538 0.3076923 0.0000000), wk = 0.0033113 k( 71) = ( 0.3397436 0.3205128 -0.0000000), wk = 0.0033113 k( 72) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0033113 k( 73) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0033113 k( 74) = ( 0.3267974 0.3267974 0.0000000), wk = 0.0033113 k( 75) = ( 0.3202614 0.3202614 0.0000000), wk = 0.0033113 k( 76) = ( 0.3137255 0.3137255 0.0000000), wk = 0.0033113 k( 77) = ( 0.3071895 0.3071895 0.0000000), wk = 0.0033113 k( 78) = ( 0.3006536 0.3006536 0.0000000), wk = 0.0033113 k( 79) = ( 0.2941177 0.2941177 -0.0000000), wk = 0.0033113 k( 80) = ( 0.2875817 0.2875817 0.0000000), wk = 0.0033113 k( 81) = ( 0.2810457 0.2810457 -0.0000000), wk = 0.0033113 k( 82) = ( 0.2745098 0.2745098 -0.0000000), wk = 0.0033113 k( 83) = ( 0.2679739 0.2679739 0.0000000), wk = 0.0033113 k( 84) = ( 0.2614379 0.2614379 -0.0000000), wk = 0.0033113 k( 85) = ( 0.2549020 0.2549020 0.0000000), wk = 0.0033113 k( 86) = ( 0.2483660 0.2483660 -0.0000000), wk = 0.0033113 k( 87) = ( 0.2418301 0.2418301 -0.0000000), wk = 0.0033113 k( 88) = ( 0.2352941 0.2352941 -0.0000000), wk = 0.0033113 k( 89) = ( 0.2287582 0.2287582 0.0000000), wk = 0.0033113 k( 90) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0033113 k( 91) = ( 0.2156863 0.2156863 0.0000000), wk = 0.0033113 k( 92) = ( 0.2091503 0.2091503 0.0000000), wk = 0.0033113 k( 93) = ( 0.2026144 0.2026144 0.0000000), wk = 0.0033113 k( 94) = ( 0.1960784 0.1960784 -0.0000000), wk = 0.0033113 k( 95) = ( 0.1895425 0.1895425 -0.0000000), wk = 0.0033113 k( 96) = ( 0.1830065 0.1830065 0.0000000), wk = 0.0033113 k( 97) = ( 0.1764706 0.1764706 0.0000000), wk = 0.0033113 k( 98) = ( 0.1699346 0.1699346 0.0000000), wk = 0.0033113 k( 99) = ( 0.1633987 0.1633987 0.0000000), wk = 0.0033113 k( 100) = ( 0.1568627 0.1568627 -0.0000000), wk = 0.0033113 k( 101) = ( 0.1503268 0.1503268 -0.0000000), wk = 0.0033113 k( 102) = ( 0.1437908 0.1437908 0.0000000), wk = 0.0033113 k( 103) = ( 0.1372549 0.1372549 -0.0000000), wk = 0.0033113 k( 104) = ( 0.1307190 0.1307190 -0.0000000), wk = 0.0033113 k( 105) = ( 0.1241830 0.1241830 -0.0000000), wk = 0.0033113 k( 106) = ( 0.1176471 0.1176471 -0.0000000), wk = 0.0033113 k( 107) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0033113 k( 108) = ( 0.1045752 0.1045752 -0.0000000), wk = 0.0033113 k( 109) = ( 0.0980392 0.0980392 -0.0000000), wk = 0.0033113 k( 110) = ( 0.0915033 0.0915033 0.0000000), wk = 0.0033113 k( 111) = ( 0.0849673 0.0849673 0.0000000), wk = 0.0033113 k( 112) = ( 0.0784314 0.0784314 0.0000000), wk = 0.0033113 k( 113) = ( 0.0718954 0.0718954 0.0000000), wk = 0.0033113 k( 114) = ( 0.0653595 0.0653595 -0.0000000), wk = 0.0033113 k( 115) = ( 0.0588235 0.0588235 -0.0000000), wk = 0.0033113 k( 116) = ( 0.0522876 0.0522876 -0.0000000), wk = 0.0033113 k( 117) = ( 0.0457516 0.0457516 0.0000000), wk = 0.0033113 k( 118) = ( 0.0392157 0.0392157 0.0000000), wk = 0.0033113 k( 119) = ( 0.0326797 0.0326797 -0.0000000), wk = 0.0033113 k( 120) = ( 0.0261438 0.0261438 -0.0000000), wk = 0.0033113 k( 121) = ( 0.0196078 0.0196078 0.0000000), wk = 0.0033113 k( 122) = ( 0.0130719 0.0130719 0.0000000), wk = 0.0033113 k( 123) = ( 0.0065359 0.0065359 0.0000000), wk = 0.0033113 k( 124) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113 k( 126) = ( 0.0000000 0.0000000 0.0294118), wk = 0.0033113 k( 127) = ( 0.0000000 0.0000000 0.0588235), wk = 0.0033113 k( 128) = ( 0.0000000 0.0000000 0.0882353), wk = 0.0033113 k( 129) = ( 0.0000000 0.0000000 0.1176471), wk = 0.0033113 k( 130) = ( 0.0000000 0.0000000 0.1470588), wk = 0.0033113 k( 131) = ( 0.0000000 0.0000000 0.1764706), wk = 0.0033113 k( 132) = ( 0.0000000 0.0000000 0.2058823), wk = 0.0033113 k( 133) = ( 0.0000000 0.0000000 0.2352941), wk = 0.0033113 k( 134) = ( 0.0000000 0.0000000 0.2647059), wk = 0.0033113 k( 135) = ( 0.0000000 0.0000000 0.2941177), wk = 0.0033113 k( 136) = ( 0.0000000 0.0000000 0.3235294), wk = 0.0033113 k( 137) = ( 0.0000000 0.0000000 0.3529412), wk = 0.0033113 k( 138) = ( 0.0000000 0.0000000 0.3823529), wk = 0.0033113 k( 139) = ( 0.0000000 0.0000000 0.4117647), wk = 0.0033113 k( 140) = ( 0.0000000 0.0000000 0.4411765), wk = 0.0033113 k( 141) = ( 0.0000000 0.0000000 0.4705882), wk = 0.0033113 k( 142) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033113 k( 143) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033113 k( 144) = ( 0.0113636 -0.0000000 0.5000000), wk = 0.0033113 k( 145) = ( 0.0227273 -0.0000000 0.5000000), wk = 0.0033113 k( 146) = ( 0.0340909 -0.0000000 0.5000000), wk = 0.0033113 k( 147) = ( 0.0454546 -0.0000000 0.5000000), wk = 0.0033113 k( 148) = ( 0.0568182 -0.0000000 0.5000000), wk = 0.0033113 k( 149) = ( 0.0681818 -0.0000000 0.5000000), wk = 0.0033113 k( 150) = ( 0.0795455 -0.0000000 0.5000000), wk = 0.0033113 k( 151) = ( 0.0909091 0.0000000 0.5000000), wk = 0.0033113 k( 152) = ( 0.1022727 -0.0000000 0.5000000), wk = 0.0033113 k( 153) = ( 0.1136364 -0.0000000 0.5000000), wk = 0.0033113 k( 154) = ( 0.1250000 -0.0000000 0.5000000), wk = 0.0033113 k( 155) = ( 0.1363636 -0.0000000 0.5000000), wk = 0.0033113 k( 156) = ( 0.1477273 -0.0000000 0.5000000), wk = 0.0033113 k( 157) = ( 0.1590909 -0.0000000 0.5000000), wk = 0.0033113 k( 158) = ( 0.1704546 -0.0000000 0.5000000), wk = 0.0033113 k( 159) = ( 0.1818182 0.0000000 0.5000000), wk = 0.0033113 k( 160) = ( 0.1931818 -0.0000000 0.5000000), wk = 0.0033113 k( 161) = ( 0.2045454 -0.0000000 0.5000000), wk = 0.0033113 k( 162) = ( 0.2159091 -0.0000000 0.5000000), wk = 0.0033113 k( 163) = ( 0.2272727 -0.0000000 0.5000000), wk = 0.0033113 k( 164) = ( 0.2386364 -0.0000000 0.5000000), wk = 0.0033113 k( 165) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0033113 k( 166) = ( 0.2613636 -0.0000000 0.5000000), wk = 0.0033113 k( 167) = ( 0.2727273 -0.0000000 0.5000000), wk = 0.0033113 k( 168) = ( 0.2840909 -0.0000000 0.5000000), wk = 0.0033113 k( 169) = ( 0.2954545 -0.0000000 0.5000000), wk = 0.0033113 k( 170) = ( 0.3068182 -0.0000000 0.5000000), wk = 0.0033113 k( 171) = ( 0.3181818 -0.0000000 0.5000000), wk = 0.0033113 k( 172) = ( 0.3295455 -0.0000000 0.5000000), wk = 0.0033113 k( 173) = ( 0.3409091 -0.0000000 0.5000000), wk = 0.0033113 k( 174) = ( 0.3522727 -0.0000000 0.5000000), wk = 0.0033113 k( 175) = ( 0.3636364 0.0000000 0.5000000), wk = 0.0033113 k( 176) = ( 0.3750000 -0.0000000 0.5000000), wk = 0.0033113 k( 177) = ( 0.3863636 -0.0000000 0.5000000), wk = 0.0033113 k( 178) = ( 0.3977273 -0.0000000 0.5000000), wk = 0.0033113 k( 179) = ( 0.4090909 -0.0000000 0.5000000), wk = 0.0033113 k( 180) = ( 0.4204545 -0.0000000 0.5000000), wk = 0.0033113 k( 181) = ( 0.4318182 -0.0000000 0.5000000), wk = 0.0033113 k( 182) = ( 0.4431818 -0.0000000 0.5000000), wk = 0.0033113 k( 183) = ( 0.4545455 -0.0000000 0.5000000), wk = 0.0033113 k( 184) = ( 0.4659091 -0.0000000 0.5000000), wk = 0.0033113 k( 185) = ( 0.4772727 -0.0000000 0.5000000), wk = 0.0033113 k( 186) = ( 0.4886364 0.0000000 0.5000000), wk = 0.0033113 k( 187) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0033113 k( 188) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0033113 k( 189) = ( 0.4935897 0.0128205 0.5000000), wk = 0.0033113 k( 190) = ( 0.4871795 0.0256410 0.5000000), wk = 0.0033113 k( 191) = ( 0.4807692 0.0384615 0.5000000), wk = 0.0033113 k( 192) = ( 0.4743590 0.0512821 0.5000000), wk = 0.0033113 k( 193) = ( 0.4679487 0.0641026 0.5000000), wk = 0.0033113 k( 194) = ( 0.4615385 0.0769231 0.5000000), wk = 0.0033113 k( 195) = ( 0.4551282 0.0897436 0.5000000), wk = 0.0033113 k( 196) = ( 0.4487179 0.1025641 0.5000000), wk = 0.0033113 k( 197) = ( 0.4423077 0.1153846 0.5000000), wk = 0.0033113 k( 198) = ( 0.4358974 0.1282051 0.5000000), wk = 0.0033113 k( 199) = ( 0.4294872 0.1410256 0.5000000), wk = 0.0033113 k( 200) = ( 0.4230769 0.1538461 0.5000000), wk = 0.0033113 k( 201) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0033113 k( 202) = ( 0.4102564 0.1794872 0.5000000), wk = 0.0033113 k( 203) = ( 0.4038462 0.1923077 0.5000000), wk = 0.0033113 k( 204) = ( 0.3974359 0.2051282 0.5000000), wk = 0.0033113 k( 205) = ( 0.3910256 0.2179487 0.5000000), wk = 0.0033113 k( 206) = ( 0.3846154 0.2307692 0.5000000), wk = 0.0033113 k( 207) = ( 0.3782051 0.2435897 0.5000000), wk = 0.0033113 k( 208) = ( 0.3717949 0.2564103 0.5000000), wk = 0.0033113 k( 209) = ( 0.3653846 0.2692308 0.5000000), wk = 0.0033113 k( 210) = ( 0.3589744 0.2820513 0.5000000), wk = 0.0033113 k( 211) = ( 0.3525641 0.2948718 0.5000000), wk = 0.0033113 k( 212) = ( 0.3461538 0.3076923 0.5000000), wk = 0.0033113 k( 213) = ( 0.3397436 0.3205128 0.5000000), wk = 0.0033113 k( 214) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033113 k( 215) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033113 k( 216) = ( 0.3267974 0.3267974 0.5000000), wk = 0.0033113 k( 217) = ( 0.3202614 0.3202614 0.5000000), wk = 0.0033113 k( 218) = ( 0.3137255 0.3137255 0.5000000), wk = 0.0033113 k( 219) = ( 0.3071895 0.3071895 0.5000000), wk = 0.0033113 k( 220) = ( 0.3006536 0.3006536 0.5000000), wk = 0.0033113 k( 221) = ( 0.2941177 0.2941177 0.5000000), wk = 0.0033113 k( 222) = ( 0.2875817 0.2875817 0.5000000), wk = 0.0033113 k( 223) = ( 0.2810457 0.2810457 0.5000000), wk = 0.0033113 k( 224) = ( 0.2745098 0.2745098 0.5000000), wk = 0.0033113 k( 225) = ( 0.2679739 0.2679739 0.5000000), wk = 0.0033113 k( 226) = ( 0.2614379 0.2614379 0.5000000), wk = 0.0033113 k( 227) = ( 0.2549020 0.2549020 0.5000000), wk = 0.0033113 k( 228) = ( 0.2483660 0.2483660 0.5000000), wk = 0.0033113 k( 229) = ( 0.2418301 0.2418301 0.5000000), wk = 0.0033113 k( 230) = ( 0.2352941 0.2352941 0.5000000), wk = 0.0033113 k( 231) = ( 0.2287582 0.2287582 0.5000000), wk = 0.0033113 k( 232) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0033113 k( 233) = ( 0.2156863 0.2156863 0.5000000), wk = 0.0033113 k( 234) = ( 0.2091503 0.2091503 0.5000000), wk = 0.0033113 k( 235) = ( 0.2026144 0.2026144 0.5000000), wk = 0.0033113 k( 236) = ( 0.1960784 0.1960784 0.5000000), wk = 0.0033113 k( 237) = ( 0.1895425 0.1895425 0.5000000), wk = 0.0033113 k( 238) = ( 0.1830065 0.1830065 0.5000000), wk = 0.0033113 k( 239) = ( 0.1764706 0.1764706 0.5000000), wk = 0.0033113 k( 240) = ( 0.1699346 0.1699346 0.5000000), wk = 0.0033113 k( 241) = ( 0.1633987 0.1633987 0.5000000), wk = 0.0033113 k( 242) = ( 0.1568627 0.1568627 0.5000000), wk = 0.0033113 k( 243) = ( 0.1503268 0.1503268 0.5000000), wk = 0.0033113 k( 244) = ( 0.1437908 0.1437908 0.5000000), wk = 0.0033113 k( 245) = ( 0.1372549 0.1372549 0.5000000), wk = 0.0033113 k( 246) = ( 0.1307190 0.1307190 0.5000000), wk = 0.0033113 k( 247) = ( 0.1241830 0.1241830 0.5000000), wk = 0.0033113 k( 248) = ( 0.1176471 0.1176471 0.5000000), wk = 0.0033113 k( 249) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0033113 k( 250) = ( 0.1045752 0.1045752 0.5000000), wk = 0.0033113 k( 251) = ( 0.0980392 0.0980392 0.5000000), wk = 0.0033113 k( 252) = ( 0.0915033 0.0915033 0.5000000), wk = 0.0033113 k( 253) = ( 0.0849673 0.0849673 0.5000000), wk = 0.0033113 k( 254) = ( 0.0784314 0.0784314 0.5000000), wk = 0.0033113 k( 255) = ( 0.0718954 0.0718954 0.5000000), wk = 0.0033113 k( 256) = ( 0.0653595 0.0653595 0.5000000), wk = 0.0033113 k( 257) = ( 0.0588235 0.0588235 0.5000000), wk = 0.0033113 k( 258) = ( 0.0522876 0.0522876 0.5000000), wk = 0.0033113 k( 259) = ( 0.0457516 0.0457516 0.5000000), wk = 0.0033113 k( 260) = ( 0.0392157 0.0392157 0.5000000), wk = 0.0033113 k( 261) = ( 0.0326797 0.0326797 0.5000000), wk = 0.0033113 k( 262) = ( 0.0261438 0.0261438 0.5000000), wk = 0.0033113 k( 263) = ( 0.0196078 0.0196078 0.5000000), wk = 0.0033113 k( 264) = ( 0.0130719 0.0130719 0.5000000), wk = 0.0033113 k( 265) = ( 0.0065359 0.0065359 0.5000000), wk = 0.0033113 k( 266) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033113 k( 267) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0033113 k( 268) = ( 0.5000000 -0.0000000 0.4705882), wk = 0.0033113 k( 269) = ( 0.5000000 -0.0000000 0.4411765), wk = 0.0033113 k( 270) = ( 0.5000000 -0.0000000 0.4117647), wk = 0.0033113 k( 271) = ( 0.5000000 -0.0000000 0.3823529), wk = 0.0033113 k( 272) = ( 0.5000000 -0.0000000 0.3529412), wk = 0.0033113 k( 273) = ( 0.5000000 -0.0000000 0.3235294), wk = 0.0033113 k( 274) = ( 0.5000000 -0.0000000 0.2941176), wk = 0.0033113 k( 275) = ( 0.5000000 -0.0000000 0.2647059), wk = 0.0033113 k( 276) = ( 0.5000000 -0.0000000 0.2352941), wk = 0.0033113 k( 277) = ( 0.5000000 -0.0000000 0.2058823), wk = 0.0033113 k( 278) = ( 0.5000000 -0.0000000 0.1764706), wk = 0.0033113 k( 279) = ( 0.5000000 -0.0000000 0.1470588), wk = 0.0033113 k( 280) = ( 0.5000000 -0.0000000 0.1176471), wk = 0.0033113 k( 281) = ( 0.5000000 -0.0000000 0.0882353), wk = 0.0033113 k( 282) = ( 0.5000000 -0.0000000 0.0588235), wk = 0.0033113 k( 283) = ( 0.5000000 -0.0000000 0.0294118), wk = 0.0033113 k( 284) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0033113 k( 285) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0033113 k( 286) = ( 0.3333333 0.3333333 0.0294118), wk = 0.0033113 k( 287) = ( 0.3333333 0.3333333 0.0588235), wk = 0.0033113 k( 288) = ( 0.3333333 0.3333333 0.0882353), wk = 0.0033113 k( 289) = ( 0.3333333 0.3333333 0.1176471), wk = 0.0033113 k( 290) = ( 0.3333333 0.3333333 0.1470588), wk = 0.0033113 k( 291) = ( 0.3333333 0.3333333 0.1764706), wk = 0.0033113 k( 292) = ( 0.3333333 0.3333333 0.2058823), wk = 0.0033113 k( 293) = ( 0.3333333 0.3333333 0.2352941), wk = 0.0033113 k( 294) = ( 0.3333333 0.3333333 0.2647059), wk = 0.0033113 k( 295) = ( 0.3333333 0.3333333 0.2941176), wk = 0.0033113 k( 296) = ( 0.3333333 0.3333333 0.3235294), wk = 0.0033113 k( 297) = ( 0.3333333 0.3333333 0.3529412), wk = 0.0033113 k( 298) = ( 0.3333333 0.3333333 0.3823529), wk = 0.0033113 k( 299) = ( 0.3333333 0.3333333 0.4117647), wk = 0.0033113 k( 300) = ( 0.3333333 0.3333333 0.4411765), wk = 0.0033113 k( 301) = ( 0.3333333 0.3333333 0.4705882), wk = 0.0033113 k( 302) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033113 Dense grid: 406215 G-vectors FFT dimensions: ( 75, 75, 180) Smooth grid: 92177 G-vectors FFT dimensions: ( 45, 45, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 658, 44) NL pseudopotentials 0.62 Mb ( 329, 124) Each V/rho on FFT grid 0.43 Mb ( 28125) Each G-vector array 0.09 Mb ( 11282) G-vector shells 0.04 Mb ( 5232) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.77 Mb ( 658, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.17 Mb ( 124, 2, 44) The potential is recalculated from file : ./NaBeSb.save/charge-density.dat Starting wfc are 56 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.3 secs Computing kpt #: 2 total cpu time spent up to now is 4.0 secs Computing kpt #: 3 total cpu time spent up to now is 4.7 secs Computing kpt #: 4 total cpu time spent up to now is 5.4 secs Computing kpt #: 5 total cpu time spent up to now is 6.1 secs Computing kpt #: 6 total cpu time spent up to now is 6.9 secs Computing kpt #: 7 total cpu time spent up to now is 7.7 secs Computing kpt #: 8 total cpu time spent up to now is 8.4 secs Computing kpt #: 9 total cpu time spent up to now is 9.2 secs Computing kpt #: 10 total cpu time spent up to now is 10.0 secs Computing kpt #: 11 total cpu time spent up to now is 10.8 secs Computing kpt #: 12 total cpu time spent up to now is 11.6 secs Computing kpt #: 13 total cpu time spent up to now is 12.3 secs Computing kpt #: 14 total cpu time spent up to now is 12.9 secs Computing kpt #: 15 total cpu time spent up to now is 13.5 secs Computing kpt #: 16 total cpu time spent up to now is 14.1 secs Computing kpt #: 17 total cpu time spent up to now is 14.7 secs Computing kpt #: 18 total cpu time spent up to now is 15.3 secs Computing kpt #: 19 total cpu time spent up to now is 15.9 secs Computing kpt #: 20 total cpu time spent up to now is 16.5 secs Computing kpt #: 21 total cpu time spent up to now is 17.1 secs Computing kpt #: 22 total cpu time spent up to now is 17.7 secs Computing kpt #: 23 total cpu time spent up to now is 18.4 secs Computing kpt #: 24 total cpu time spent up to now is 19.0 secs Computing kpt #: 25 total cpu time spent up to now is 19.7 secs Computing kpt #: 26 total cpu time spent up to now is 20.3 secs Computing kpt #: 27 total cpu time spent up to now is 21.0 secs Computing kpt #: 28 total cpu time spent up to now is 21.7 secs Computing kpt #: 29 total cpu time spent up to now is 22.3 secs Computing kpt #: 30 total cpu time spent up to now is 23.0 secs Computing kpt #: 31 total cpu time spent up to now is 23.7 secs Computing kpt #: 32 total cpu time spent up to now is 24.3 secs Computing kpt #: 33 total cpu time spent up to now is 24.9 secs Computing kpt #: 34 total cpu time spent up to now is 25.5 secs Computing kpt #: 35 total cpu time spent up to now is 26.1 secs Computing kpt #: 36 total cpu time spent up to now is 26.7 secs Computing kpt #: 37 total cpu time spent up to now is 27.3 secs Computing kpt #: 38 total cpu time spent up to now is 27.8 secs Computing kpt #: 39 total cpu time spent up to now is 28.4 secs Computing kpt #: 40 total cpu time spent up to now is 28.9 secs Computing kpt #: 41 total cpu time spent up to now is 29.5 secs Computing kpt #: 42 total cpu time spent up to now is 30.0 secs Computing kpt #: 43 total cpu time spent up to now is 30.6 secs Computing kpt #: 44 total cpu time spent up to now is 31.1 secs Computing kpt #: 45 total cpu time spent up to now is 31.7 secs Computing kpt #: 46 total cpu time spent up to now is 32.2 secs Computing kpt #: 47 total cpu time spent up to now is 32.8 secs Computing kpt #: 48 total cpu time spent up to now is 33.3 secs Computing kpt #: 49 total cpu time spent up to now is 33.8 secs Computing kpt #: 50 total cpu time spent up to now is 34.4 secs Computing kpt #: 51 total cpu time spent up to now is 34.9 secs Computing kpt #: 52 total cpu time spent up to now is 35.5 secs Computing kpt #: 53 total cpu time spent up to now is 36.1 secs Computing kpt #: 54 total cpu time spent up to now is 36.6 secs Computing kpt #: 55 total cpu time spent up to now is 37.2 secs Computing kpt #: 56 total cpu time spent up to now is 37.7 secs Computing kpt #: 57 total cpu time spent up to now is 38.3 secs Computing kpt #: 58 total cpu time spent up to now is 39.0 secs Computing kpt #: 59 total cpu time spent up to now is 39.8 secs Computing kpt #: 60 total cpu time spent up to now is 40.4 secs Computing kpt #: 61 total cpu time spent up to now is 41.1 secs Computing kpt #: 62 total cpu time spent up to now is 41.9 secs Computing kpt #: 63 total cpu time spent up to now is 42.6 secs Computing kpt #: 64 total cpu time spent up to now is 43.4 secs Computing kpt #: 65 total cpu time spent up to now is 44.2 secs Computing kpt #: 66 total cpu time spent up to now is 45.0 secs Computing kpt #: 67 total cpu time spent up to now is 45.8 secs Computing kpt #: 68 total cpu time spent up to now is 46.6 secs Computing kpt #: 69 total cpu time spent up to now is 47.5 secs Computing kpt #: 70 total cpu time spent up to now is 48.3 secs Computing kpt #: 71 total cpu time spent up to now is 49.2 secs Computing kpt #: 72 total cpu time spent up to now is 50.0 secs Computing kpt #: 73 total cpu time spent up to now is 50.8 secs Computing kpt #: 74 total cpu time spent up to now is 51.6 secs Computing kpt #: 75 total cpu time spent up to now is 52.4 secs Computing kpt #: 76 total cpu time spent up to now is 53.1 secs Computing kpt #: 77 total cpu time spent up to now is 53.9 secs Computing kpt #: 78 total cpu time spent up to now is 54.6 secs Computing kpt #: 79 total cpu time spent up to now is 55.3 secs Computing kpt #: 80 total cpu time spent up to now is 55.9 secs Computing kpt #: 81 total cpu time spent up to now is 56.6 secs Computing kpt #: 82 total cpu time spent up to now is 57.2 secs Computing kpt #: 83 total cpu time spent up to now is 57.8 secs Computing kpt #: 84 total cpu time spent up to now is 58.5 secs Computing kpt #: 85 total cpu time spent up to now is 59.1 secs Computing kpt #: 86 total cpu time spent up to now is 59.7 secs Computing kpt #: 87 total cpu time spent up to now is 60.3 secs Computing kpt #: 88 total cpu time spent up to now is 61.0 secs Computing kpt #: 89 total cpu time spent up to now is 61.6 secs Computing kpt #: 90 total cpu time spent up to now is 62.2 secs Computing kpt #: 91 total cpu time spent up to now is 62.9 secs Computing kpt #: 92 total cpu time spent up to now is 63.6 secs Computing kpt #: 93 total cpu time spent up to now is 64.3 secs Computing kpt #: 94 total cpu time spent up to now is 65.0 secs Computing kpt #: 95 total cpu time spent up to now is 65.7 secs Computing kpt #: 96 total cpu time spent up to now is 66.5 secs Computing kpt #: 97 total cpu time spent up to now is 67.3 secs Computing kpt #: 98 total cpu time spent up to now is 68.1 secs Computing kpt #: 99 total cpu time spent up to now is 68.9 secs Computing kpt #: 100 total cpu time spent up to now is 69.7 secs Computing kpt #: 101 total cpu time spent up to now is 70.5 secs Computing kpt #: 102 total cpu time spent up to now is 71.3 secs Computing kpt #: 103 total cpu time spent up to now is 71.9 secs Computing kpt #: 104 total cpu time spent up to now is 72.7 secs Computing kpt #: 105 total cpu time spent up to now is 73.4 secs Computing kpt #: 106 total cpu time spent up to now is 74.0 secs Computing kpt #: 107 total cpu time spent up to now is 74.7 secs Computing kpt #: 108 total cpu time spent up to now is 75.4 secs Computing kpt #: 109 total cpu time spent up to now is 76.0 secs Computing kpt #: 110 total cpu time spent up to now is 76.7 secs Computing kpt #: 111 total cpu time spent up to now is 77.4 secs Computing kpt #: 112 total cpu time spent up to now is 78.1 secs Computing kpt #: 113 total cpu time spent up to now is 78.8 secs Computing kpt #: 114 total cpu time spent up to now is 79.5 secs Computing kpt #: 115 total cpu time spent up to now is 80.1 secs Computing kpt #: 116 total cpu time spent up to now is 80.8 secs Computing kpt #: 117 total cpu time spent up to now is 81.5 secs Computing kpt #: 118 total cpu time spent up to now is 82.1 secs Computing kpt #: 119 total cpu time spent up to now is 82.9 secs Computing kpt #: 120 total cpu time spent up to now is 83.7 secs Computing kpt #: 121 total cpu time spent up to now is 84.4 secs Computing kpt #: 122 total cpu time spent up to now is 85.1 secs Computing kpt #: 123 total cpu time spent up to now is 85.9 secs Computing kpt #: 124 total cpu time spent up to now is 86.7 secs Computing kpt #: 125 total cpu time spent up to now is 87.4 secs Computing kpt #: 126 total cpu time spent up to now is 88.1 secs Computing kpt #: 127 total cpu time spent up to now is 88.8 secs Computing kpt #: 128 total cpu time spent up to now is 89.6 secs Computing kpt #: 129 total cpu time spent up to now is 90.3 secs Computing kpt #: 130 total cpu time spent up to now is 91.0 secs Computing kpt #: 131 total cpu time spent up to now is 91.7 secs Computing kpt #: 132 total cpu time spent up to now is 92.5 secs Computing kpt #: 133 total cpu time spent up to now is 93.2 secs Computing kpt #: 134 total cpu time spent up to now is 93.9 secs Computing kpt #: 135 total cpu time spent up to now is 94.7 secs Computing kpt #: 136 total cpu time spent up to now is 95.5 secs Computing kpt #: 137 total cpu time spent up to now is 96.3 secs Computing kpt #: 138 total cpu time spent up to now is 97.0 secs Computing kpt #: 139 total cpu time spent up to now is 97.8 secs Computing kpt #: 140 total cpu time spent up to now is 98.5 secs Computing kpt #: 141 total cpu time spent up to now is 99.1 secs Computing kpt #: 142 total cpu time spent up to now is 99.8 secs Computing kpt #: 143 total cpu time spent up to now is 100.5 secs Computing kpt #: 144 total cpu time spent up to now is 101.2 secs Computing kpt #: 145 total cpu time spent up to now is 102.0 secs Computing kpt #: 146 total cpu time spent up to now is 102.6 secs Computing kpt #: 147 total cpu time spent up to now is 103.4 secs Computing kpt #: 148 total cpu time spent up to now is 104.2 secs Computing kpt #: 149 total cpu time spent up to now is 104.8 secs Computing kpt #: 150 total cpu time spent up to now is 105.5 secs Computing kpt #: 151 total cpu time spent up to now is 106.2 secs Computing kpt #: 152 total cpu time spent up to now is 106.9 secs Computing kpt #: 153 total cpu time spent up to now is 107.5 secs Computing kpt #: 154 total cpu time spent up to now is 108.2 secs Computing kpt #: 155 total cpu time spent up to now is 108.9 secs Computing kpt #: 156 total cpu time spent up to now is 109.6 secs Computing kpt #: 157 total cpu time spent up to now is 110.2 secs Computing kpt #: 158 total cpu time spent up to now is 110.9 secs Computing kpt #: 159 total cpu time spent up to now is 111.6 secs Computing kpt #: 160 total cpu time spent up to now is 112.2 secs Computing kpt #: 161 total cpu time spent up to now is 112.8 secs Computing kpt #: 162 total cpu time spent up to now is 113.4 secs Computing kpt #: 163 total cpu time spent up to now is 114.0 secs Computing kpt #: 164 total cpu time spent up to now is 114.6 secs Computing kpt #: 165 total cpu time spent up to now is 115.2 secs Computing kpt #: 166 total cpu time spent up to now is 115.7 secs Computing kpt #: 167 total cpu time spent up to now is 116.3 secs Computing kpt #: 168 total cpu time spent up to now is 116.9 secs Computing kpt #: 169 total cpu time spent up to now is 117.5 secs Computing kpt #: 170 total cpu time spent up to now is 118.0 secs Computing kpt #: 171 total cpu time spent up to now is 118.6 secs Computing kpt #: 172 total cpu time spent up to now is 119.1 secs Computing kpt #: 173 total cpu time spent up to now is 119.7 secs Computing kpt #: 174 total cpu time spent up to now is 120.3 secs Computing kpt #: 175 total cpu time spent up to now is 120.8 secs Computing kpt #: 176 total cpu time spent up to now is 121.4 secs Computing kpt #: 177 total cpu time spent up to now is 121.9 secs Computing kpt #: 178 total cpu time spent up to now is 122.5 secs Computing kpt #: 179 total cpu time spent up to now is 123.0 secs Computing kpt #: 180 total cpu time spent up to now is 123.6 secs Computing kpt #: 181 total cpu time spent up to now is 124.1 secs Computing kpt #: 182 total cpu time spent up to now is 124.6 secs Computing kpt #: 183 total cpu time spent up to now is 125.1 secs Computing kpt #: 184 total cpu time spent up to now is 125.7 secs Computing kpt #: 185 total cpu time spent up to now is 126.2 secs Computing kpt #: 186 total cpu time spent up to now is 126.7 secs Computing kpt #: 187 total cpu time spent up to now is 127.2 secs Computing kpt #: 188 total cpu time spent up to now is 127.8 secs Computing kpt #: 189 total cpu time spent up to now is 128.3 secs Computing kpt #: 190 total cpu time spent up to now is 128.8 secs Computing kpt #: 191 total cpu time spent up to now is 129.3 secs Computing kpt #: 192 total cpu time spent up to now is 129.9 secs Computing kpt #: 193 total cpu time spent up to now is 130.4 secs Computing kpt #: 194 total cpu time spent up to now is 130.9 secs Computing kpt #: 195 total cpu time spent up to now is 131.5 secs Computing kpt #: 196 total cpu time spent up to now is 132.0 secs Computing kpt #: 197 total cpu time spent up to now is 132.6 secs Computing kpt #: 198 total cpu time spent up to now is 133.1 secs Computing kpt #: 199 total cpu time spent up to now is 133.7 secs Computing kpt #: 200 total cpu time spent up to now is 134.2 secs Computing kpt #: 201 total cpu time spent up to now is 134.8 secs Computing kpt #: 202 total cpu time spent up to now is 135.4 secs Computing kpt #: 203 total cpu time spent up to now is 136.0 secs Computing kpt #: 204 total cpu time spent up to now is 136.6 secs Computing kpt #: 205 total cpu time spent up to now is 137.2 secs Computing kpt #: 206 total cpu time spent up to now is 137.9 secs Computing kpt #: 207 total cpu time spent up to now is 138.5 secs Computing kpt #: 208 total cpu time spent up to now is 139.1 secs Computing kpt #: 209 total cpu time spent up to now is 139.7 secs Computing kpt #: 210 total cpu time spent up to now is 140.3 secs Computing kpt #: 211 total cpu time spent up to now is 140.9 secs Computing kpt #: 212 total cpu time spent up to now is 141.4 secs Computing kpt #: 213 total cpu time spent up to now is 142.0 secs Computing kpt #: 214 total cpu time spent up to now is 142.5 secs Computing kpt #: 215 total cpu time spent up to now is 143.1 secs Computing kpt #: 216 total cpu time spent up to now is 143.6 secs Computing kpt #: 217 total cpu time spent up to now is 144.2 secs Computing kpt #: 218 total cpu time spent up to now is 144.8 secs Computing kpt #: 219 total cpu time spent up to now is 145.4 secs Computing kpt #: 220 total cpu time spent up to now is 145.9 secs Computing kpt #: 221 total cpu time spent up to now is 146.5 secs Computing kpt #: 222 total cpu time spent up to now is 147.1 secs Computing kpt #: 223 total cpu time spent up to now is 147.7 secs Computing kpt #: 224 total cpu time spent up to now is 148.3 secs Computing kpt #: 225 total cpu time spent up to now is 148.9 secs Computing kpt #: 226 total cpu time spent up to now is 149.6 secs Computing kpt #: 227 total cpu time spent up to now is 150.2 secs Computing kpt #: 228 total cpu time spent up to now is 150.8 secs Computing kpt #: 229 total cpu time spent up to now is 151.5 secs Computing kpt #: 230 total cpu time spent up to now is 152.1 secs Computing kpt #: 231 total cpu time spent up to now is 152.8 secs Computing kpt #: 232 total cpu time spent up to now is 153.5 secs Computing kpt #: 233 total cpu time spent up to now is 154.2 secs Computing kpt #: 234 total cpu time spent up to now is 154.9 secs Computing kpt #: 235 total cpu time spent up to now is 155.6 secs Computing kpt #: 236 total cpu time spent up to now is 156.2 secs Computing kpt #: 237 total cpu time spent up to now is 156.9 secs Computing kpt #: 238 total cpu time spent up to now is 157.5 secs Computing kpt #: 239 total cpu time spent up to now is 158.2 secs Computing kpt #: 240 total cpu time spent up to now is 158.9 secs Computing kpt #: 241 total cpu time spent up to now is 159.5 secs Computing kpt #: 242 total cpu time spent up to now is 160.2 secs Computing kpt #: 243 total cpu time spent up to now is 160.8 secs Computing kpt #: 244 total cpu time spent up to now is 161.6 secs Computing kpt #: 245 total cpu time spent up to now is 162.2 secs Computing kpt #: 246 total cpu time spent up to now is 162.9 secs Computing kpt #: 247 total cpu time spent up to now is 163.6 secs Computing kpt #: 248 total cpu time spent up to now is 164.2 secs Computing kpt #: 249 total cpu time spent up to now is 164.9 secs Computing kpt #: 250 total cpu time spent up to now is 165.5 secs Computing kpt #: 251 total cpu time spent up to now is 166.3 secs Computing kpt #: 252 total cpu time spent up to now is 167.1 secs Computing kpt #: 253 total cpu time spent up to now is 167.8 secs Computing kpt #: 254 total cpu time spent up to now is 168.6 secs Computing kpt #: 255 total cpu time spent up to now is 169.4 secs Computing kpt #: 256 total cpu time spent up to now is 170.1 secs Computing kpt #: 257 total cpu time spent up to now is 170.8 secs Computing kpt #: 258 total cpu time spent up to now is 171.4 secs Computing kpt #: 259 total cpu time spent up to now is 172.1 secs Computing kpt #: 260 total cpu time spent up to now is 172.8 secs Computing kpt #: 261 total cpu time spent up to now is 173.6 secs Computing kpt #: 262 total cpu time spent up to now is 174.2 secs Computing kpt #: 263 total cpu time spent up to now is 174.9 secs Computing kpt #: 264 total cpu time spent up to now is 175.7 secs Computing kpt #: 265 total cpu time spent up to now is 176.4 secs Computing kpt #: 266 total cpu time spent up to now is 177.2 secs Computing kpt #: 267 total cpu time spent up to now is 177.7 secs Computing kpt #: 268 total cpu time spent up to now is 178.2 secs Computing kpt #: 269 total cpu time spent up to now is 178.7 secs Computing kpt #: 270 total cpu time spent up to now is 179.3 secs Computing kpt #: 271 total cpu time spent up to now is 179.8 secs Computing kpt #: 272 total cpu time spent up to now is 180.3 secs Computing kpt #: 273 total cpu time spent up to now is 180.9 secs Computing kpt #: 274 total cpu time spent up to now is 181.4 secs Computing kpt #: 275 total cpu time spent up to now is 182.0 secs Computing kpt #: 276 total cpu time spent up to now is 182.5 secs Computing kpt #: 277 total cpu time spent up to now is 183.0 secs Computing kpt #: 278 total cpu time spent up to now is 183.6 secs Computing kpt #: 279 total cpu time spent up to now is 184.1 secs Computing kpt #: 280 total cpu time spent up to now is 184.9 secs Computing kpt #: 281 total cpu time spent up to now is 185.7 secs Computing kpt #: 282 total cpu time spent up to now is 186.3 secs Computing kpt #: 283 total cpu time spent up to now is 186.9 secs Computing kpt #: 284 total cpu time spent up to now is 187.4 secs Computing kpt #: 285 total cpu time spent up to now is 188.3 secs Computing kpt #: 286 total cpu time spent up to now is 189.1 secs Computing kpt #: 287 total cpu time spent up to now is 189.9 secs Computing kpt #: 288 total cpu time spent up to now is 190.7 secs Computing kpt #: 289 total cpu time spent up to now is 191.7 secs Computing kpt #: 290 total cpu time spent up to now is 192.6 secs Computing kpt #: 291 total cpu time spent up to now is 193.4 secs Computing kpt #: 292 total cpu time spent up to now is 194.0 secs Computing kpt #: 293 total cpu time spent up to now is 194.6 secs Computing kpt #: 294 total cpu time spent up to now is 195.2 secs Computing kpt #: 295 total cpu time spent up to now is 195.8 secs Computing kpt #: 296 total cpu time spent up to now is 196.3 secs Computing kpt #: 297 total cpu time spent up to now is 196.9 secs Computing kpt #: 298 total cpu time spent up to now is 197.5 secs Computing kpt #: 299 total cpu time spent up to now is 198.0 secs Computing kpt #: 300 total cpu time spent up to now is 198.6 secs Computing kpt #: 301 total cpu time spent up to now is 199.1 secs Computing kpt #: 302 total cpu time spent up to now is 199.7 secs ethr = 2.78E-08, avg # of iterations = 18.2 total cpu time spent up to now is 199.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 11559 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0515 -20.0515 -20.0507 -20.0507 -19.8747 -19.8747 -19.8728 -19.8728 -19.8714 -19.8714 -19.8712 -19.8712 -5.7453 -5.7453 -5.4719 -5.4719 0.3955 0.3955 2.4544 2.4544 3.7876 3.7876 3.9683 3.9683 4.1716 4.1716 4.3376 4.3376 5.6982 5.6982 7.3224 7.3224 8.0152 8.0152 8.0484 8.0484 k = 0.0114 0.0066-0.0000 ( 11527 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0515 -20.0515 -20.0507 -20.0507 -19.8747 -19.8747 -19.8728 -19.8728 -19.8714 -19.8714 -19.8712 -19.8712 -5.7442 -5.7442 -5.4709 -5.4709 0.3969 0.3969 2.4555 2.4555 3.7809 3.7809 3.9612 3.9612 4.1643 4.1643 4.3295 4.3295 5.7025 5.7025 7.3302 7.3302 7.9991 7.9991 8.0634 8.0634 k = 0.0227 0.0131-0.0000 ( 11547 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0515 -20.0515 -20.0507 -20.0507 -19.8747 -19.8747 -19.8728 -19.8728 -19.8715 -19.8715 -19.8712 -19.8712 -5.7408 -5.7408 -5.4678 -5.4678 0.4013 0.4013 2.4587 2.4587 3.7605 3.7605 3.9394 3.9394 4.1432 4.1432 4.3061 4.3061 5.7149 5.7149 7.3525 7.3525 7.9738 7.9738 8.0891 8.0891 k = 0.0341 0.0197-0.0000 ( 11539 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0515 -20.0515 -20.0507 -20.0507 -19.8747 -19.8747 -19.8728 -19.8728 -19.8715 -19.8715 -19.8713 -19.8713 -5.7353 -5.7353 -5.4627 -5.4627 0.4085 0.4085 2.4641 2.4641 3.7258 3.7258 3.9026 3.9026 4.1101 4.1101 4.2700 4.2700 5.7342 5.7342 7.3864 7.3864 7.9488 7.9488 8.1221 8.1221 k = 0.0455 0.0262-0.0000 ( 11543 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0515 -20.0515 -20.0507 -20.0507 -19.8747 -19.8747 -19.8728 -19.8728 -19.8715 -19.8715 -19.8713 -19.8713 -5.7276 -5.7276 -5.4556 -5.4556 0.4186 0.4186 2.4716 2.4716 3.6760 3.6760 3.8500 3.8500 4.0680 4.0680 4.2251 4.2251 5.7592 5.7592 7.4270 7.4270 7.9257 7.9257 8.1646 8.1646 k = 0.0568 0.0328-0.0000 ( 11539 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0516 -20.0516 -20.0507 -20.0507 -19.8747 -19.8747 -19.8728 -19.8728 -19.8716 -19.8716 -19.8714 -19.8714 -5.7178 -5.7178 -5.4465 -5.4465 0.4315 0.4315 2.4810 2.4810 3.6104 3.6104 3.7817 3.7817 4.0195 4.0195 4.1750 4.1750 5.7882 5.7882 7.4672 7.4672 7.9061 7.9061 8.2172 8.2172 k = 0.0682 0.0394-0.0000 ( 11535 PWs) bands (ev): -96.2879 -96.2879 -96.2879 -96.2879 -48.0064 -48.0064 -48.0064 -48.0064 -20.0516 -20.0516 -20.0508 -20.0508 -19.8747 -19.8747 -19.8729 -19.8729 -19.8717 -19.8717 -19.8715 -19.8715 -5.7057 -5.7057 -5.4354 -5.4354 0.4474 0.4474 2.4924 2.4924 3.5292 3.5292 3.6984 3.6984 3.9671 3.9671 4.1223 4.1223 5.8202 5.8202 7.4987 7.4987 7.8911 7.8911 8.2715 8.2715 k = 0.0795 0.0459-0.0000 ( 11529 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0517 -20.0517 -20.0508 -20.0508 -19.8747 -19.8747 -19.8729 -19.8729 -19.8717 -19.8717 -19.8716 -19.8716 -5.6915 -5.6915 -5.4223 -5.4223 0.4661 0.4661 2.5053 2.5053 3.4335 3.4335 3.6019 3.6019 3.9126 3.9126 4.0688 4.0688 5.8543 5.8543 7.5141 7.5141 7.8803 7.8803 8.3118 8.3118 k = 0.0909 0.0525-0.0000 ( 11519 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0517 -20.0517 -20.0509 -20.0509 -19.8747 -19.8747 -19.8729 -19.8729 -19.8718 -19.8718 -19.8717 -19.8717 -5.6752 -5.6752 -5.4073 -5.4073 0.4876 0.4876 2.5196 2.5196 3.3252 3.3252 3.4944 3.4944 3.8570 3.8570 4.0146 4.0146 5.8898 5.8898 7.5107 7.5107 7.8705 7.8705 8.3702 8.3702 k = 0.1023 0.0590-0.0000 ( 11519 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0518 -20.0518 -20.0510 -20.0510 -19.8747 -19.8747 -19.8730 -19.8730 -19.8719 -19.8719 -19.8718 -19.8718 -5.6568 -5.6568 -5.3903 -5.3903 0.5119 0.5119 2.5346 2.5346 3.2065 3.2065 3.3784 3.3784 3.8006 3.8006 3.9600 3.9600 5.9266 5.9266 7.4910 7.4910 7.8574 7.8574 8.4494 8.4494 k = 0.1136 0.0656-0.0000 ( 11523 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0063 -48.0063 -20.0518 -20.0518 -20.0511 -20.0511 -19.8748 -19.8748 -19.8730 -19.8730 -19.8721 -19.8721 -19.8719 -19.8719 -5.6362 -5.6362 -5.3714 -5.3714 0.5390 0.5390 2.5492 2.5492 3.0796 3.0796 3.2570 3.2570 3.7437 3.7437 3.9048 3.9048 5.9643 5.9643 7.4593 7.4593 7.8387 7.8387 8.5467 8.5467 k = 0.1250 0.0722-0.0000 ( 11523 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0063 -48.0063 -20.0519 -20.0519 -20.0512 -20.0512 -19.8748 -19.8748 -19.8731 -19.8731 -19.8722 -19.8722 -19.8720 -19.8720 -5.6137 -5.6137 -5.3507 -5.3507 0.5689 0.5689 2.5612 2.5612 2.9468 2.9468 3.1337 3.1337 3.6863 3.6863 3.8491 3.8491 6.0030 6.0030 7.4195 7.4195 7.8146 7.8146 8.6197 8.6197 k = 0.1364 0.0787-0.0000 ( 11527 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0063 -48.0063 -20.0520 -20.0520 -20.0512 -20.0512 -19.8748 -19.8748 -19.8732 -19.8732 -19.8723 -19.8723 -19.8722 -19.8722 -5.5891 -5.5891 -5.3281 -5.3281 0.6016 0.6016 2.5652 2.5652 2.8106 2.8106 3.0144 3.0144 3.6286 3.6286 3.7929 3.7929 6.0427 6.0427 7.3745 7.3745 7.7860 7.7860 8.4967 8.4967 k = 0.1477 0.0853-0.0000 ( 11529 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0521 -20.0521 -20.0513 -20.0513 -19.8749 -19.8749 -19.8733 -19.8733 -19.8723 -19.8723 -19.8723 -19.8723 -5.5625 -5.5625 -5.3038 -5.3038 0.6369 0.6369 2.5477 2.5477 2.6753 2.6753 2.9108 2.9108 3.5706 3.5706 3.7364 3.7364 6.0834 6.0834 7.3260 7.3260 7.7543 7.7543 8.3525 8.3525 k = 0.1591 0.0919-0.0000 ( 11529 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0522 -20.0522 -20.0514 -20.0514 -19.8749 -19.8749 -19.8735 -19.8735 -19.8725 -19.8725 -19.8724 -19.8724 -5.5340 -5.5340 -5.2777 -5.2777 0.6749 0.6749 2.4781 2.4781 2.5538 2.5538 2.8426 2.8426 3.5125 3.5125 3.6800 3.6800 6.1251 6.1251 7.2755 7.2755 7.7205 7.7205 8.2030 8.2030 k = 0.1705 0.0984-0.0000 ( 11533 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0523 -20.0523 -20.0515 -20.0515 -19.8750 -19.8750 -19.8736 -19.8736 -19.8726 -19.8726 -19.8725 -19.8725 -5.5037 -5.5037 -5.2500 -5.2500 0.7154 0.7154 2.3530 2.3530 2.4424 2.4424 2.8184 2.8184 3.4547 3.4547 3.6240 3.6240 6.1678 6.1678 7.2237 7.2237 7.6855 7.6855 8.0508 8.0508 k = 0.1818 0.1050-0.0000 ( 11525 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0524 -20.0524 -20.0517 -20.0517 -19.8750 -19.8750 -19.8738 -19.8738 -19.8728 -19.8728 -19.8725 -19.8725 -5.4715 -5.4715 -5.2206 -5.2206 0.7585 0.7585 2.2115 2.2115 2.3185 2.3185 2.8231 2.8231 3.3972 3.3972 3.5687 3.5687 6.2114 6.2114 7.1713 7.1713 7.6503 7.6503 7.8971 7.8971 k = 0.1932 0.1115-0.0000 ( 11525 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0525 -20.0525 -20.0518 -20.0518 -19.8751 -19.8751 -19.8740 -19.8740 -19.8729 -19.8729 -19.8726 -19.8726 -5.4376 -5.4376 -5.1897 -5.1897 0.8039 0.8039 2.0665 2.0665 2.1851 2.1851 2.8416 2.8416 3.3404 3.3404 3.5147 3.5147 6.2560 6.2560 7.1189 7.1189 7.6153 7.6153 7.7428 7.7428 k = 0.2045 0.1181-0.0000 ( 11517 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0526 -20.0526 -20.0519 -20.0519 -19.8752 -19.8752 -19.8742 -19.8742 -19.8730 -19.8730 -19.8726 -19.8726 -5.4019 -5.4019 -5.1574 -5.1574 0.8515 0.8515 1.9212 1.9212 2.0473 2.0473 2.8665 2.8665 3.2846 3.2846 3.4627 3.4627 6.3014 6.3014 7.0669 7.0669 7.5803 7.5803 7.5894 7.5894 k = 0.2159 0.1247-0.0000 ( 11517 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0527 -20.0527 -20.0520 -20.0520 -19.8753 -19.8753 -19.8745 -19.8745 -19.8731 -19.8731 -19.8726 -19.8726 -5.3647 -5.3647 -5.1237 -5.1237 0.9009 0.9009 1.7767 1.7767 1.9080 1.9080 2.8940 2.8940 3.2302 3.2302 3.4134 3.4134 6.3473 6.3473 7.0155 7.0155 7.4341 7.4341 7.5493 7.5493 k = 0.2273 0.1312-0.0000 ( 11521 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0528 -20.0528 -20.0522 -20.0522 -19.8754 -19.8754 -19.8747 -19.8747 -19.8732 -19.8732 -19.8726 -19.8726 -5.3260 -5.3260 -5.0887 -5.0887 0.9516 0.9516 1.6342 1.6342 1.7688 1.7688 2.9211 2.9211 3.1775 3.1775 3.3682 3.3682 6.3935 6.3935 6.9650 6.9650 7.2809 7.2809 7.5192 7.5192 k = 0.2386 0.1378-0.0000 ( 11529 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0529 -20.0529 -20.0523 -20.0523 -19.8756 -19.8756 -19.8749 -19.8749 -19.8733 -19.8733 -19.8727 -19.8727 -5.2858 -5.2858 -5.0526 -5.0526 1.0020 1.0020 1.4954 1.4954 1.6310 1.6310 2.9444 2.9444 3.1276 3.1276 3.3292 3.3292 6.4395 6.4395 6.9156 6.9156 7.1290 7.1290 7.4920 7.4920 k = 0.2500 0.1443-0.0000 ( 11523 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0062 -48.0062 -20.0530 -20.0530 -20.0524 -20.0524 -19.8757 -19.8757 -19.8752 -19.8752 -19.8734 -19.8734 -19.8727 -19.8727 -5.2444 -5.2444 -5.0154 -5.0154 1.0475 1.0475 1.3638 1.3638 1.4967 1.4967 2.9586 2.9586 3.0821 3.0821 3.2997 3.2997 6.4848 6.4848 6.8670 6.8670 6.9794 6.9794 7.4684 7.4684 k = 0.2614 0.1509-0.0000 ( 11517 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0062 -48.0062 -20.0531 -20.0531 -20.0525 -20.0525 -19.8759 -19.8759 -19.8754 -19.8754 -19.8735 -19.8735 -19.8727 -19.8727 -5.2017 -5.2017 -4.9774 -4.9774 1.0692 1.0692 1.2537 1.2537 1.3715 1.3715 2.9561 2.9561 3.0441 3.0441 3.2839 3.2839 6.5285 6.5285 6.8128 6.8128 6.8392 6.8392 7.4493 7.4493 k = 0.2727 0.1575-0.0000 ( 11521 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0062 -48.0062 -20.0532 -20.0532 -20.0527 -20.0527 -19.8760 -19.8760 -19.8757 -19.8757 -19.8735 -19.8735 -19.8727 -19.8727 -5.1580 -5.1580 -4.9386 -4.9386 1.0157 1.0157 1.1783 1.1783 1.2942 1.2942 2.9334 2.9334 3.0144 3.0144 3.2848 3.2848 6.5678 6.5678 6.6849 6.6849 6.7791 6.7791 7.4356 7.4356 k = 0.2841 0.1640-0.0000 ( 11521 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0534 -20.0534 -20.0528 -20.0528 -19.8762 -19.8762 -19.8759 -19.8759 -19.8736 -19.8736 -19.8727 -19.8727 -5.1134 -5.1134 -4.8992 -4.8992 0.9058 0.9058 1.0706 1.0706 1.3136 1.3136 2.8980 2.8980 2.9863 2.9863 3.3011 3.3011 6.5309 6.5309 6.6185 6.6185 6.7353 6.7353 7.4283 7.4283 k = 0.2955 0.1706-0.0000 ( 11524 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0535 -20.0535 -20.0529 -20.0529 -19.8764 -19.8764 -19.8761 -19.8761 -19.8736 -19.8736 -19.8727 -19.8727 -5.0681 -5.0681 -4.8594 -4.8594 0.7844 0.7844 0.9491 0.9491 1.3671 1.3671 2.8586 2.8586 2.9555 2.9555 3.3285 3.3285 6.3955 6.3955 6.6490 6.6490 6.6942 6.6942 7.4286 7.4286 k = 0.3068 0.1771-0.0000 ( 11516 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0536 -20.0536 -20.0530 -20.0530 -19.8766 -19.8766 -19.8764 -19.8764 -19.8737 -19.8737 -19.8727 -19.8727 -5.0223 -5.0223 -4.8195 -4.8195 0.6626 0.6626 0.8275 0.8275 1.4303 1.4303 2.8188 2.8188 2.9222 2.9222 3.3626 3.3626 6.2601 6.2601 6.6531 6.6531 6.6803 6.6803 7.4374 7.4374 k = 0.3182 0.1837-0.0000 ( 11514 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0537 -20.0537 -20.0531 -20.0531 -19.8768 -19.8768 -19.8766 -19.8766 -19.8737 -19.8737 -19.8727 -19.8727 -4.9761 -4.9761 -4.7796 -4.7796 0.5432 0.5432 0.7087 0.7087 1.4980 1.4980 2.7801 2.7801 2.8880 2.8880 3.4001 3.4001 6.1286 6.1286 6.6165 6.6165 6.7040 6.7040 7.4554 7.4554 k = 0.3295 0.1903-0.0000 ( 11512 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0538 -20.0538 -20.0533 -20.0533 -19.8770 -19.8770 -19.8768 -19.8768 -19.8737 -19.8737 -19.8727 -19.8727 -4.9298 -4.9298 -4.7401 -4.7401 0.4275 0.4275 0.5936 0.5936 1.5686 1.5686 2.7431 2.7431 2.8539 2.8539 3.4390 3.4390 6.0020 6.0020 6.5812 6.5812 6.7226 6.7226 7.4831 7.4831 k = 0.3409 0.1968-0.0000 ( 11510 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0539 -20.0539 -20.0534 -20.0534 -19.8771 -19.8771 -19.8770 -19.8770 -19.8737 -19.8737 -19.8727 -19.8727 -4.8837 -4.8837 -4.7011 -4.7011 0.3162 0.3162 0.4829 0.4829 1.6411 1.6411 2.7082 2.7082 2.8208 2.8208 3.4774 3.4774 5.8812 5.8812 6.5481 6.5481 6.7356 6.7356 7.5199 7.5199 k = 0.3523 0.2034-0.0000 ( 11506 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0540 -20.0540 -20.0535 -20.0535 -19.8773 -19.8773 -19.8772 -19.8772 -19.8738 -19.8738 -19.8727 -19.8727 -4.8380 -4.8380 -4.6629 -4.6629 0.2099 0.2099 0.3770 0.3770 1.7150 1.7150 2.6756 2.6756 2.7889 2.7889 3.5140 3.5140 5.7672 5.7672 6.5170 6.5170 6.7434 6.7434 7.5480 7.5480 k = 0.3636 0.2099-0.0000 ( 11504 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0541 -20.0541 -20.0536 -20.0536 -19.8775 -19.8775 -19.8774 -19.8774 -19.8738 -19.8738 -19.8727 -19.8727 -4.7930 -4.7930 -4.6260 -4.6260 0.1090 0.1090 0.2764 0.2764 1.7898 1.7898 2.6456 2.6456 2.7589 2.7589 3.5474 3.5474 5.6608 5.6608 6.4881 6.4881 6.7470 6.7470 7.4330 7.4330 k = 0.3750 0.2165-0.0000 ( 11512 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0542 -20.0542 -20.0537 -20.0537 -19.8776 -19.8776 -19.8776 -19.8776 -19.8738 -19.8738 -19.8727 -19.8727 -4.7490 -4.7490 -4.5905 -4.5905 0.0139 0.0139 0.1815 0.1815 1.8649 1.8649 2.6185 2.6185 2.7307 2.7307 3.5763 3.5763 5.5634 5.5634 6.4614 6.4614 6.7471 6.7471 7.3173 7.3173 k = 0.3864 0.2231-0.0000 ( 11518 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0061 -48.0061 -20.0542 -20.0542 -20.0538 -20.0538 -19.8778 -19.8778 -19.8778 -19.8778 -19.8738 -19.8738 -19.8728 -19.8728 -4.7065 -4.7065 -4.5570 -4.5570 -0.0748 -0.0748 0.0927 0.0927 1.9394 1.9394 2.5944 2.5944 2.7047 2.7047 3.5994 3.5994 5.4758 5.4758 6.4370 6.4370 6.7449 6.7449 7.2063 7.2063 k = 0.3977 0.2296-0.0000 ( 11516 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0061 -48.0061 -20.0543 -20.0543 -20.0539 -20.0539 -19.8779 -19.8779 -19.8779 -19.8779 -19.8738 -19.8738 -19.8728 -19.8728 -4.6658 -4.6658 -4.5256 -4.5256 -0.1568 -0.1568 0.0105 0.0105 2.0126 2.0126 2.5738 2.5738 2.6810 2.6810 3.6156 3.6156 5.3993 5.3993 6.4148 6.4148 6.7409 6.7409 7.1008 7.1008 k = 0.4091 0.2362-0.0000 ( 11518 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0061 -48.0061 -20.0544 -20.0544 -20.0539 -20.0539 -19.8781 -19.8781 -19.8780 -19.8780 -19.8738 -19.8738 -19.8728 -19.8728 -4.6272 -4.6272 -4.4967 -4.4967 -0.2316 -0.2316 -0.0647 -0.0647 2.0832 2.0832 2.5572 2.5572 2.6597 2.6597 3.6239 3.6239 5.3346 5.3346 6.3949 6.3949 6.7357 6.7357 7.0017 7.0017 k = 0.4205 0.2427-0.0000 ( 11514 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0061 -48.0061 -20.0544 -20.0544 -20.0540 -20.0540 -19.8782 -19.8782 -19.8782 -19.8782 -19.8738 -19.8738 -19.8728 -19.8728 -4.5913 -4.5913 -4.4708 -4.4708 -0.2989 -0.2989 -0.1324 -0.1324 2.1494 2.1494 2.5453 2.5453 2.6410 2.6410 3.6241 3.6241 5.2821 5.2821 6.3773 6.3773 6.7298 6.7298 6.9102 6.9102 k = 0.4318 0.2493-0.0000 ( 11510 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0061 -48.0061 -20.0545 -20.0545 -20.0541 -20.0541 -19.8783 -19.8783 -19.8783 -19.8783 -19.8738 -19.8738 -19.8728 -19.8728 -4.5586 -4.5586 -4.4481 -4.4481 -0.3581 -0.3581 -0.1922 -0.1922 2.2088 2.2088 2.5394 2.5394 2.6250 2.6250 3.6164 3.6164 5.2417 5.2417 6.3620 6.3620 6.7225 6.7225 6.8282 6.8282 k = 0.4432 0.2559-0.0000 ( 11494 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0545 -20.0545 -20.0541 -20.0541 -19.8784 -19.8784 -19.8783 -19.8783 -19.8738 -19.8738 -19.8727 -19.8727 -4.5294 -4.5294 -4.4288 -4.4288 -0.4089 -0.4089 -0.2436 -0.2436 2.2588 2.2588 2.5403 2.5403 2.6121 2.6121 3.6022 3.6022 5.2123 5.2123 6.3490 6.3490 6.7097 6.7097 6.7616 6.7616 k = 0.4545 0.2624-0.0000 ( 11502 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0546 -20.0546 -20.0541 -20.0541 -19.8785 -19.8785 -19.8784 -19.8784 -19.8738 -19.8738 -19.8728 -19.8728 -4.5043 -4.5043 -4.4131 -4.4131 -0.4511 -0.4511 -0.2863 -0.2863 2.2966 2.2966 2.5479 2.5479 2.6030 2.6030 3.5837 3.5837 5.1924 5.1924 6.3384 6.3384 6.6732 6.6732 6.7299 6.7299 k = 0.4659 0.2690-0.0000 ( 11504 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0546 -20.0546 -20.0542 -20.0542 -19.8785 -19.8785 -19.8785 -19.8785 -19.8738 -19.8738 -19.8728 -19.8728 -4.4839 -4.4839 -4.4011 -4.4011 -0.4842 -0.4842 -0.3200 -0.3200 2.3219 2.3219 2.5583 2.5583 2.6001 2.6001 3.5637 3.5637 5.1801 5.1801 6.3302 6.3302 6.6269 6.6269 6.7211 6.7211 k = 0.4773 0.2756-0.0000 ( 11512 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0546 -20.0546 -20.0542 -20.0542 -19.8786 -19.8786 -19.8785 -19.8785 -19.8738 -19.8738 -19.8728 -19.8728 -4.4687 -4.4687 -4.3928 -4.3928 -0.5080 -0.5080 -0.3442 -0.3442 2.3366 2.3366 2.5642 2.5642 2.6057 2.6057 3.5457 3.5457 5.1732 5.1732 6.3243 6.3243 6.5903 6.5903 6.7170 6.7170 k = 0.4886 0.2821-0.0000 ( 11510 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0546 -20.0546 -20.0542 -20.0542 -19.8786 -19.8786 -19.8785 -19.8785 -19.8738 -19.8738 -19.8728 -19.8728 -4.4593 -4.4593 -4.3879 -4.3879 -0.5224 -0.5224 -0.3589 -0.3589 2.3440 2.3440 2.5652 2.5652 2.6145 2.6145 3.5332 3.5332 5.1700 5.1700 6.3208 6.3208 6.5675 6.5675 6.7148 6.7148 k = 0.5000 0.2887-0.0000 ( 11516 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0546 -20.0546 -20.0542 -20.0542 -19.8786 -19.8786 -19.8785 -19.8785 -19.8738 -19.8738 -19.8728 -19.8728 -4.4561 -4.4561 -4.3863 -4.3863 -0.5272 -0.5272 -0.3637 -0.3637 2.3461 2.3461 2.5651 2.5651 2.6184 2.6184 3.5287 3.5287 5.1690 5.1690 6.3196 6.3196 6.5597 6.5597 6.7141 6.7141 k = 0.5000 0.2887-0.0000 ( 11516 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0546 -20.0546 -20.0542 -20.0542 -19.8786 -19.8786 -19.8785 -19.8785 -19.8738 -19.8738 -19.8728 -19.8728 -4.4561 -4.4561 -4.3863 -4.3863 -0.5272 -0.5272 -0.3637 -0.3637 2.3461 2.3461 2.5651 2.5651 2.6184 2.6184 3.5287 3.5287 5.1690 5.1690 6.3196 6.3196 6.5597 6.5597 6.7141 6.7141 k = 0.4936 0.2998-0.0000 ( 11514 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0546 -20.0546 -20.0542 -20.0542 -19.8786 -19.8786 -19.8785 -19.8785 -19.8738 -19.8738 -19.8728 -19.8728 -4.4555 -4.4555 -4.3858 -4.3858 -0.5261 -0.5261 -0.3627 -0.3627 2.3413 2.3413 2.5577 2.5577 2.6159 2.6159 3.5289 3.5289 5.1702 5.1702 6.3309 6.3309 6.5595 6.5595 6.7248 6.7248 k = 0.4872 0.3109-0.0000 ( 11514 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0546 -20.0546 -20.0542 -20.0542 -19.8786 -19.8786 -19.8785 -19.8785 -19.8738 -19.8738 -19.8728 -19.8728 -4.4537 -4.4537 -4.3841 -4.3841 -0.5228 -0.5228 -0.3597 -0.3597 2.3262 2.3262 2.5358 2.5358 2.6094 2.6094 3.5293 3.5293 5.1739 5.1739 6.3645 6.3645 6.5589 6.5589 6.7565 6.7565 k = 0.4808 0.3220-0.0000 ( 11530 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0547 -20.0547 -20.0543 -20.0543 -19.8786 -19.8786 -19.8785 -19.8785 -19.8739 -19.8739 -19.8728 -19.8728 -4.4507 -4.4507 -4.3814 -4.3814 -0.5172 -0.5172 -0.3547 -0.3547 2.2987 2.2987 2.5002 2.5002 2.6017 2.6017 3.5302 3.5302 5.1799 5.1799 6.4190 6.4190 6.5578 6.5578 6.8088 6.8088 k = 0.4744 0.3331-0.0000 ( 11518 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0547 -20.0547 -20.0543 -20.0543 -19.8786 -19.8786 -19.8785 -19.8785 -19.8739 -19.8739 -19.8728 -19.8728 -4.4466 -4.4466 -4.3777 -4.3777 -0.5095 -0.5095 -0.3477 -0.3477 2.2573 2.2573 2.4518 2.4518 2.5959 2.5959 3.5315 3.5315 5.1883 5.1883 6.4899 6.4899 6.5593 6.5593 6.8806 6.8806 k = 0.4679 0.3442-0.0000 ( 11528 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0547 -20.0547 -20.0543 -20.0543 -19.8786 -19.8786 -19.8785 -19.8785 -19.8740 -19.8740 -19.8729 -19.8729 -4.4413 -4.4413 -4.3730 -4.3730 -0.4996 -0.4996 -0.3388 -0.3388 2.2014 2.2014 2.3918 2.3918 2.5945 2.5945 3.5334 3.5334 5.1991 5.1991 6.5357 6.5357 6.6029 6.6029 6.9703 6.9703 k = 0.4615 0.3553-0.0000 ( 11542 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0547 -20.0547 -20.0543 -20.0543 -19.8786 -19.8786 -19.8785 -19.8785 -19.8740 -19.8740 -19.8729 -19.8729 -4.4349 -4.4349 -4.3672 -4.3672 -0.4875 -0.4875 -0.3278 -0.3278 2.1323 2.1323 2.3217 2.3217 2.5981 2.5981 3.5359 3.5359 5.2123 5.2123 6.5354 6.5354 6.7076 6.7076 7.0761 7.0761 k = 0.4551 0.3664-0.0000 ( 11534 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0547 -20.0547 -20.0543 -20.0543 -19.8786 -19.8786 -19.8785 -19.8785 -19.8741 -19.8741 -19.8729 -19.8729 -4.4274 -4.4274 -4.3606 -4.3606 -0.4732 -0.4732 -0.3150 -0.3150 2.0520 2.0520 2.2430 2.2430 2.6066 2.6066 3.5389 3.5389 5.2279 5.2279 6.5287 6.5287 6.8317 6.8317 7.1961 7.1961 k = 0.4487 0.3775-0.0000 ( 11550 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0547 -20.0547 -20.0543 -20.0543 -19.8786 -19.8786 -19.8785 -19.8785 -19.8741 -19.8741 -19.8730 -19.8730 -4.4189 -4.4189 -4.3531 -4.3531 -0.4569 -0.4569 -0.3003 -0.3003 1.9628 1.9628 2.1573 2.1573 2.6195 2.6195 3.5424 3.5424 5.2457 5.2457 6.5194 6.5194 6.9694 6.9694 7.3284 7.3284 k = 0.4423 0.3886-0.0000 ( 11552 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0548 -20.0548 -20.0544 -20.0544 -19.8786 -19.8786 -19.8784 -19.8784 -19.8742 -19.8742 -19.8731 -19.8731 -4.4095 -4.4095 -4.3449 -4.3449 -0.4384 -0.4384 -0.2836 -0.2836 1.8669 1.8669 2.0662 2.0662 2.6363 2.6363 3.5461 3.5461 5.2659 5.2659 6.5079 6.5079 7.1182 7.1182 7.4709 7.4709 k = 0.4359 0.3997-0.0000 ( 11544 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0548 -20.0548 -20.0544 -20.0544 -19.8786 -19.8786 -19.8784 -19.8784 -19.8743 -19.8743 -19.8731 -19.8731 -4.3992 -4.3992 -4.3360 -4.3360 -0.4179 -0.4179 -0.2652 -0.2652 1.7662 1.7662 1.9710 1.9710 2.6565 2.6565 3.5499 3.5499 5.2883 5.2883 6.4943 6.4943 7.2765 7.2765 7.6215 7.6215 k = 0.4295 0.4108-0.0000 ( 11542 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0548 -20.0548 -20.0544 -20.0544 -19.8786 -19.8786 -19.8784 -19.8784 -19.8743 -19.8743 -19.8732 -19.8732 -4.3882 -4.3882 -4.3265 -4.3265 -0.3955 -0.3955 -0.2450 -0.2450 1.6623 1.6623 1.8731 1.8731 2.6799 2.6799 3.5534 3.5534 5.3130 5.3130 6.4783 6.4783 7.4425 7.4425 7.7777 7.7777 k = 0.4231 0.4219-0.0000 ( 11542 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0548 -20.0548 -20.0544 -20.0544 -19.8785 -19.8785 -19.8783 -19.8783 -19.8744 -19.8744 -19.8733 -19.8733 -4.3765 -4.3765 -4.3165 -4.3165 -0.3711 -0.3711 -0.2232 -0.2232 1.5565 1.5565 1.7738 1.7738 2.7061 2.7061 3.5563 3.5563 5.3398 5.3398 6.4599 6.4599 7.6145 7.6145 7.9353 7.9353 k = 0.4167 0.4330-0.0000 ( 11550 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0548 -20.0548 -20.0544 -20.0544 -19.8785 -19.8785 -19.8783 -19.8783 -19.8745 -19.8745 -19.8733 -19.8733 -4.3642 -4.3642 -4.3062 -4.3062 -0.3449 -0.3449 -0.1997 -0.1997 1.4500 1.4500 1.6741 1.6741 2.7351 2.7351 3.5583 3.5583 5.3687 5.3687 6.4389 6.4389 7.7908 7.7908 7.9115 7.9115 k = 0.4103 0.4441-0.0000 ( 11536 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0548 -20.0548 -20.0545 -20.0545 -19.8785 -19.8785 -19.8783 -19.8783 -19.8746 -19.8746 -19.8734 -19.8734 -4.3514 -4.3514 -4.2958 -4.2958 -0.3171 -0.3171 -0.1746 -0.1746 1.3438 1.3438 1.5753 1.5753 2.7666 2.7666 3.5589 3.5589 5.3996 5.3996 6.4151 6.4151 7.7829 7.7829 7.9702 7.9702 k = 0.4038 0.4552-0.0000 ( 11534 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0549 -20.0549 -20.0545 -20.0545 -19.8785 -19.8785 -19.8782 -19.8782 -19.8747 -19.8747 -19.8735 -19.8735 -4.3384 -4.3384 -4.2852 -4.2852 -0.2878 -0.2878 -0.1481 -0.1481 1.2389 1.2389 1.4782 1.4782 2.8005 2.8005 3.5578 3.5578 5.4325 5.4325 6.3884 6.3884 7.6623 7.6623 8.1488 8.1488 k = 0.3974 0.4663-0.0000 ( 11522 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0549 -20.0549 -20.0545 -20.0545 -19.8785 -19.8785 -19.8782 -19.8782 -19.8747 -19.8747 -19.8735 -19.8735 -4.3251 -4.3251 -4.2748 -4.2748 -0.2574 -0.2574 -0.1202 -0.1202 1.1359 1.1359 1.3839 1.3839 2.8367 2.8367 3.5544 3.5544 5.4673 5.4673 6.3587 6.3587 7.5498 7.5498 8.3227 8.3227 k = 0.3910 0.4774-0.0000 ( 11511 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0549 -20.0549 -20.0545 -20.0545 -19.8785 -19.8785 -19.8782 -19.8782 -19.8748 -19.8748 -19.8736 -19.8736 -4.3119 -4.3119 -4.2648 -4.2648 -0.2260 -0.2260 -0.0910 -0.0910 1.0358 1.0358 1.2933 1.2933 2.8752 2.8752 3.5482 3.5482 5.5040 5.5040 6.3258 6.3258 7.4460 7.4460 8.4779 8.4779 k = 0.3846 0.4885-0.0000 ( 11517 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0549 -20.0549 -20.0545 -20.0545 -19.8785 -19.8785 -19.8781 -19.8781 -19.8749 -19.8749 -19.8736 -19.8736 -4.2988 -4.2988 -4.2552 -4.2552 -0.1943 -0.1943 -0.0607 -0.0607 0.9391 0.9391 1.2075 1.2075 2.9157 2.9157 3.5388 3.5388 5.5424 5.5424 6.2899 6.2899 7.3516 7.3516 8.5761 8.5761 k = 0.3782 0.4996-0.0000 ( 11513 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0549 -20.0549 -20.0545 -20.0545 -19.8785 -19.8785 -19.8781 -19.8781 -19.8750 -19.8750 -19.8737 -19.8737 -4.2860 -4.2860 -4.2463 -4.2463 -0.1630 -0.1630 -0.0291 -0.0291 0.8467 0.8467 1.1276 1.1276 2.9583 2.9583 3.5256 3.5256 5.5825 5.5825 6.2509 6.2509 7.2672 7.2672 8.6367 8.6367 k = 0.3718 0.5107-0.0000 ( 11525 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0550 -20.0550 -20.0546 -20.0546 -19.8785 -19.8785 -19.8781 -19.8781 -19.8750 -19.8750 -19.8737 -19.8737 -4.2738 -4.2738 -4.2384 -4.2384 -0.1329 -0.1329 0.0035 0.0035 0.7592 0.7592 1.0548 1.0548 3.0026 3.0026 3.5082 3.5082 5.6243 5.6243 6.2089 6.2089 7.1932 7.1932 8.6872 8.6872 k = 0.3654 0.5218-0.0000 ( 11521 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0550 -20.0550 -20.0546 -20.0546 -19.8785 -19.8785 -19.8781 -19.8781 -19.8751 -19.8751 -19.8737 -19.8737 -4.2622 -4.2622 -4.2316 -4.2316 -0.1052 -0.1052 0.0371 0.0371 0.6776 0.6776 0.9904 0.9904 3.0486 3.0486 3.4862 3.4862 5.6676 5.6676 6.1641 6.1641 7.1303 7.1303 8.7338 8.7338 k = 0.3590 0.5329-0.0000 ( 11517 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0550 -20.0550 -20.0546 -20.0546 -19.8784 -19.8784 -19.8781 -19.8781 -19.8751 -19.8751 -19.8738 -19.8738 -4.2517 -4.2517 -4.2262 -4.2262 -0.0811 -0.0811 0.0714 0.0714 0.6031 0.6031 0.9356 0.9356 3.0962 3.0962 3.4591 3.4591 5.7126 5.7126 6.1168 6.1168 7.0786 7.0786 8.7781 8.7781 k = 0.3526 0.5440-0.0000 ( 11521 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0550 -20.0550 -20.0546 -20.0546 -19.8784 -19.8784 -19.8781 -19.8781 -19.8752 -19.8752 -19.8738 -19.8738 -4.2422 -4.2422 -4.2224 -4.2224 -0.0617 -0.0617 0.1051 0.1051 0.5374 0.5374 0.8918 0.8918 3.1450 3.1450 3.4268 3.4268 5.7593 5.7593 6.0673 6.0673 7.0386 7.0386 8.8208 8.8208 k = 0.3462 0.5551-0.0000 ( 11513 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0550 -20.0550 -20.0546 -20.0546 -19.8784 -19.8784 -19.8781 -19.8781 -19.8752 -19.8752 -19.8738 -19.8738 -4.2342 -4.2342 -4.2205 -4.2205 -0.0480 -0.0480 0.1359 0.1359 0.4835 0.4835 0.8601 0.8601 3.1949 3.1949 3.3890 3.3890 5.8077 5.8077 6.0161 6.0161 7.0102 7.0102 8.8616 8.8616 k = 0.3397 0.5662-0.0000 ( 11509 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0550 -20.0550 -20.0546 -20.0546 -19.8784 -19.8784 -19.8781 -19.8781 -19.8752 -19.8752 -19.8738 -19.8738 -4.2277 -4.2277 -4.2206 -4.2206 -0.0402 -0.0402 0.1590 0.1590 0.4465 0.4465 0.8411 0.8411 3.2457 3.2457 3.3457 3.3457 5.8578 5.8578 5.9636 5.9636 6.9933 6.9933 8.8984 8.8984 k = 0.3333 0.5774-0.0000 ( 11511 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0550 -20.0550 -20.0546 -20.0546 -19.8784 -19.8784 -19.8781 -19.8781 -19.8752 -19.8752 -19.8738 -19.8738 -4.2231 -4.2231 -4.2230 -4.2230 -0.0378 -0.0378 0.1677 0.1677 0.4331 0.4331 0.8348 0.8348 3.2944 3.2944 3.2995 3.2995 5.9063 5.9063 5.9142 5.9142 6.9878 6.9878 8.9187 8.9187 k = 0.3333 0.5774-0.0000 ( 11511 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0550 -20.0550 -20.0546 -20.0546 -19.8784 -19.8784 -19.8781 -19.8781 -19.8752 -19.8752 -19.8738 -19.8738 -4.2231 -4.2231 -4.2230 -4.2230 -0.0378 -0.0378 0.1677 0.1677 0.4331 0.4331 0.8348 0.8348 3.2944 3.2944 3.2995 3.2995 5.9063 5.9063 5.9142 5.9142 6.9878 6.9878 8.9187 8.9187 k = 0.3268 0.5660-0.0000 ( 11507 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0550 -20.0550 -20.0546 -20.0546 -19.8784 -19.8784 -19.8781 -19.8781 -19.8752 -19.8752 -19.8738 -19.8738 -4.2282 -4.2282 -4.2204 -4.2204 -0.0398 -0.0398 0.1594 0.1594 0.4462 0.4462 0.8410 0.8410 3.2419 3.2419 3.3493 3.3493 5.8558 5.8558 5.9660 5.9660 6.9934 6.9934 8.8941 8.8941 k = 0.3203 0.5547-0.0000 ( 11511 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0550 -20.0550 -20.0546 -20.0546 -19.8784 -19.8784 -19.8781 -19.8781 -19.8752 -19.8752 -19.8738 -19.8738 -4.2360 -4.2360 -4.2201 -4.2201 -0.0446 -0.0446 0.1399 0.1399 0.4804 0.4804 0.8587 0.8587 3.1818 3.1818 3.4013 3.4013 5.8024 5.8024 6.0241 6.0241 7.0097 7.0097 8.8431 8.8431 k = 0.3137 0.5434-0.0000 ( 11509 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0550 -20.0550 -20.0546 -20.0546 -19.8784 -19.8784 -19.8780 -19.8780 -19.8752 -19.8752 -19.8738 -19.8738 -4.2467 -4.2467 -4.2223 -4.2223 -0.0504 -0.0504 0.1171 0.1171 0.5275 0.5275 0.8866 0.8866 3.1169 3.1169 3.4523 3.4523 5.7506 5.7506 6.0850 6.0850 7.0362 7.0362 8.7800 8.7800 k = 0.3072 0.5321-0.0000 ( 11499 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0550 -20.0550 -20.0546 -20.0546 -19.8784 -19.8784 -19.8780 -19.8780 -19.8751 -19.8751 -19.8738 -19.8738 -4.2605 -4.2605 -4.2271 -4.2271 -0.0554 -0.0554 0.0960 0.0960 0.5828 0.5828 0.9230 0.9230 3.0479 3.0479 3.5016 3.5016 5.7014 5.7014 6.1489 6.1489 7.0721 7.0721 8.7082 8.7082 k = 0.3007 0.5207-0.0000 ( 11497 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0550 -20.0550 -20.0545 -20.0545 -19.8784 -19.8784 -19.8780 -19.8780 -19.8751 -19.8751 -19.8737 -19.8737 -4.2774 -4.2774 -4.2347 -4.2347 -0.0579 -0.0579 0.0792 0.0792 0.6434 0.6434 0.9668 0.9668 2.9750 2.9750 3.5486 3.5486 5.6560 5.6560 6.2161 6.2161 7.1167 7.1167 8.6297 8.6297 k = 0.2941 0.5094-0.0000 ( 11497 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0549 -20.0549 -20.0545 -20.0545 -19.8784 -19.8784 -19.8780 -19.8780 -19.8751 -19.8751 -19.8737 -19.8737 -4.2975 -4.2975 -4.2451 -4.2451 -0.0567 -0.0567 0.0682 0.0682 0.7081 0.7081 1.0167 1.0167 2.8990 2.8990 3.5923 3.5923 5.6156 5.6156 6.2866 6.2866 7.1692 7.1692 8.5459 8.5459 k = 0.2876 0.4981-0.0000 ( 11505 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0549 -20.0549 -20.0545 -20.0545 -19.8783 -19.8783 -19.8780 -19.8780 -19.8750 -19.8750 -19.8737 -19.8737 -4.3207 -4.3207 -4.2585 -4.2585 -0.0508 -0.0508 0.0638 0.0638 0.7760 0.7760 1.0719 1.0719 2.8203 2.8203 3.6317 3.6317 5.5814 5.5814 6.3608 6.3608 7.2289 7.2289 8.4580 8.4580 k = 0.2810 0.4868-0.0000 ( 11509 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0549 -20.0549 -20.0545 -20.0545 -19.8783 -19.8783 -19.8780 -19.8780 -19.8750 -19.8750 -19.8736 -19.8736 -4.3469 -4.3469 -4.2748 -4.2748 -0.0396 -0.0396 0.0664 0.0664 0.8467 0.8467 1.1316 1.1316 2.7395 2.7395 3.6658 3.6658 5.5547 5.5547 6.4385 6.4385 7.2953 7.2953 8.3670 8.3670 k = 0.2745 0.4755-0.0000 ( 11509 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0548 -20.0548 -20.0544 -20.0544 -19.8783 -19.8783 -19.8779 -19.8779 -19.8749 -19.8749 -19.8736 -19.8736 -4.3761 -4.3761 -4.2940 -4.2940 -0.0226 -0.0226 0.0764 0.0764 0.9198 0.9198 1.1953 1.1953 2.6570 2.6570 3.6936 3.6936 5.5369 5.5369 6.5199 6.5199 7.3678 7.3678 8.2739 8.2739 k = 0.2680 0.4641-0.0000 ( 11501 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0548 -20.0548 -20.0544 -20.0544 -19.8782 -19.8782 -19.8779 -19.8779 -19.8749 -19.8749 -19.8736 -19.8736 -4.4080 -4.4080 -4.3161 -4.3161 0.0005 0.0005 0.0938 0.0938 0.9950 0.9950 1.2624 1.2624 2.5734 2.5734 3.7141 3.7141 5.5291 5.5291 6.6049 6.6049 7.4458 7.4458 8.1795 8.1795 k = 0.2614 0.4528-0.0000 ( 11509 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0547 -20.0547 -20.0543 -20.0543 -19.8781 -19.8781 -19.8778 -19.8778 -19.8748 -19.8748 -19.8735 -19.8735 -4.4427 -4.4427 -4.3409 -4.3409 0.0298 0.0298 0.1187 0.1187 1.0723 1.0723 1.3325 1.3325 2.4890 2.4890 3.7266 3.7266 5.5322 5.5322 6.6935 6.6935 7.5290 7.5290 8.0844 8.0844 k = 0.2549 0.4415-0.0000 ( 11519 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0547 -20.0547 -20.0542 -20.0542 -19.8780 -19.8780 -19.8777 -19.8777 -19.8748 -19.8748 -19.8735 -19.8735 -4.4797 -4.4797 -4.3682 -4.3682 0.0653 0.0653 0.1511 0.1511 1.1512 1.1512 1.4055 1.4055 2.4045 2.4045 3.7308 3.7308 5.5468 5.5468 6.7857 6.7857 7.6169 7.6169 7.9891 7.9891 k = 0.2484 0.4302-0.0000 ( 11515 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0546 -20.0546 -20.0542 -20.0542 -19.8779 -19.8779 -19.8777 -19.8777 -19.8747 -19.8747 -19.8734 -19.8734 -4.5189 -4.5189 -4.3979 -4.3979 0.1071 0.1071 0.1909 0.1909 1.2317 1.2317 1.4809 1.4809 2.3201 2.3201 3.7266 3.7266 5.5732 5.5732 6.8814 6.8814 7.7091 7.7091 7.8942 7.8942 k = 0.2418 0.4189-0.0000 ( 11505 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0545 -20.0545 -20.0541 -20.0541 -19.8778 -19.8778 -19.8776 -19.8776 -19.8746 -19.8746 -19.8734 -19.8734 -4.5601 -4.5601 -4.4298 -4.4298 0.1549 0.1549 0.2379 0.2379 1.3134 1.3134 1.5586 1.5586 2.2365 2.2365 3.7142 3.7142 5.6113 5.6113 6.9804 6.9804 7.7962 7.7962 7.8092 7.8092 k = 0.2353 0.4075-0.0000 ( 11507 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0061 -48.0061 -20.0544 -20.0544 -20.0540 -20.0540 -19.8777 -19.8777 -19.8775 -19.8775 -19.8746 -19.8746 -19.8733 -19.8733 -4.6029 -4.6029 -4.4637 -4.4637 0.2088 0.2088 0.2919 0.2919 1.3959 1.3959 1.6384 1.6384 2.1542 2.1542 3.6942 3.6942 5.6606 5.6606 7.0826 7.0826 7.7061 7.7061 7.9063 7.9063 k = 0.2288 0.3962-0.0000 ( 11507 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0061 -48.0061 -20.0544 -20.0544 -20.0539 -20.0539 -19.8776 -19.8776 -19.8774 -19.8774 -19.8745 -19.8745 -19.8733 -19.8733 -4.6472 -4.6472 -4.4993 -4.4993 0.2686 0.2686 0.3527 0.3527 1.4783 1.4783 1.7201 1.7201 2.0742 2.0742 3.6677 3.6677 5.7203 5.7203 7.1878 7.1878 7.6142 7.6142 8.0102 8.0102 k = 0.2222 0.3849-0.0000 ( 11499 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0061 -48.0061 -20.0543 -20.0543 -20.0538 -20.0538 -19.8774 -19.8774 -19.8773 -19.8773 -19.8745 -19.8745 -19.8732 -19.8732 -4.6927 -4.6927 -4.5365 -4.5365 0.3341 0.3341 0.4199 0.4199 1.5588 1.5588 1.8035 1.8035 1.9985 1.9985 3.6354 3.6354 5.7897 5.7897 7.2955 7.2955 7.5242 7.5242 8.1177 8.1177 k = 0.2157 0.3736-0.0000 ( 11515 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0061 -48.0061 -20.0542 -20.0542 -20.0537 -20.0537 -19.8773 -19.8773 -19.8772 -19.8772 -19.8744 -19.8744 -19.8732 -19.8732 -4.7391 -4.7391 -4.5749 -4.5749 0.4051 0.4051 0.4933 0.4933 1.6322 1.6322 1.8883 1.8883 1.9325 1.9325 3.5984 3.5984 5.8678 5.8678 7.3986 7.3986 7.4432 7.4432 8.2284 8.2284 k = 0.2092 0.3623-0.0000 ( 11509 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0541 -20.0541 -20.0536 -20.0536 -19.8771 -19.8771 -19.8770 -19.8770 -19.8743 -19.8743 -19.8732 -19.8732 -4.7861 -4.7861 -4.6143 -4.6143 0.4814 0.4814 0.5725 0.5725 1.6805 1.6805 1.8943 1.8943 1.9746 1.9746 3.5577 3.5577 5.9538 5.9538 7.3441 7.3441 7.5242 7.5242 8.3423 8.3423 k = 0.2026 0.3509-0.0000 ( 11517 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0540 -20.0540 -20.0535 -20.0535 -19.8769 -19.8769 -19.8769 -19.8769 -19.8743 -19.8743 -19.8731 -19.8731 -4.8336 -4.8336 -4.6545 -4.6545 0.5627 0.5627 0.6573 0.6573 1.6720 1.6720 1.9157 1.9157 2.0620 2.0620 3.5142 3.5142 6.0469 6.0469 7.2596 7.2596 7.6395 7.6395 8.4587 8.4587 k = 0.1961 0.3396-0.0000 ( 11513 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0539 -20.0539 -20.0534 -20.0534 -19.8768 -19.8768 -19.8767 -19.8767 -19.8742 -19.8742 -19.8731 -19.8731 -4.8812 -4.8812 -4.6952 -4.6952 0.6487 0.6487 0.7473 0.7473 1.6213 1.6213 1.9823 1.9823 2.1503 2.1503 3.4688 3.4688 6.1464 6.1464 7.1764 7.1764 7.7576 7.7576 8.4526 8.4526 k = 0.1895 0.3283-0.0000 ( 11505 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0538 -20.0538 -20.0533 -20.0533 -19.8766 -19.8766 -19.8765 -19.8765 -19.8741 -19.8741 -19.8730 -19.8730 -4.9289 -4.9289 -4.7363 -4.7363 0.7389 0.7389 0.8422 0.8422 1.5580 1.5580 2.0646 2.0646 2.2393 2.2393 3.4221 3.4221 6.2515 6.2515 7.0952 7.0952 7.8774 7.8774 8.3888 8.3888 k = 0.1830 0.3170-0.0000 ( 11501 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0537 -20.0537 -20.0531 -20.0531 -19.8764 -19.8764 -19.8763 -19.8763 -19.8741 -19.8741 -19.8730 -19.8730 -4.9763 -4.9763 -4.7775 -4.7775 0.8325 0.8325 0.9417 0.9417 1.4929 1.4929 2.1527 2.1527 2.3288 2.3288 3.3749 3.3749 6.3617 6.3617 7.0161 7.0161 7.9977 7.9977 8.3289 8.3289 k = 0.1765 0.3057-0.0000 ( 11515 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0536 -20.0536 -20.0530 -20.0530 -19.8763 -19.8763 -19.8761 -19.8761 -19.8740 -19.8740 -19.8730 -19.8730 -5.0234 -5.0234 -4.8187 -4.8187 0.9280 0.9280 1.0454 1.0454 1.4303 1.4303 2.2434 2.2434 2.4184 2.4184 3.3280 3.3280 6.4763 6.4763 6.9394 6.9394 8.1134 8.1134 8.2770 8.2770 k = 0.1699 0.2943-0.0000 ( 11507 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0535 -20.0535 -20.0529 -20.0529 -19.8761 -19.8761 -19.8759 -19.8759 -19.8739 -19.8739 -19.8729 -19.8729 -5.0698 -5.0698 -4.8596 -4.8596 1.0213 1.0213 1.1526 1.1526 1.3756 1.3756 2.3354 2.3354 2.5076 2.5076 3.2820 3.2820 6.5945 6.5945 6.8656 6.8656 8.1771 8.1771 8.2710 8.2710 k = 0.1634 0.2830-0.0000 ( 11503 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0534 -20.0534 -20.0528 -20.0528 -19.8760 -19.8760 -19.8757 -19.8757 -19.8739 -19.8739 -19.8729 -19.8729 -5.1156 -5.1156 -4.9000 -4.9000 1.0991 1.0991 1.2608 1.2608 1.3448 1.3448 2.4279 2.4279 2.5958 2.5958 3.2379 3.2379 6.7111 6.7111 6.7997 6.7997 8.1442 8.1442 8.2512 8.2512 k = 0.1569 0.2717-0.0000 ( 11507 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0532 -20.0532 -20.0526 -20.0526 -19.8758 -19.8758 -19.8755 -19.8755 -19.8738 -19.8738 -19.8728 -19.8728 -5.1604 -5.1604 -4.9399 -4.9399 1.1269 1.1269 1.3485 1.3485 1.3935 1.3935 2.5205 2.5205 2.6819 2.6819 3.1973 3.1973 6.7141 6.7141 6.8530 6.8530 8.0986 8.0986 8.2019 8.2019 k = 0.1503 0.2604-0.0000 ( 11515 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0062 -48.0062 -20.0531 -20.0531 -20.0525 -20.0525 -19.8757 -19.8757 -19.8752 -19.8752 -19.8737 -19.8737 -19.8728 -19.8728 -5.2043 -5.2043 -4.9790 -4.9790 1.1002 1.1002 1.4361 1.4361 1.5056 1.5056 2.6124 2.6124 2.7637 2.7637 3.1625 3.1625 6.6494 6.6494 6.9796 6.9796 8.0540 8.0540 8.1528 8.1528 k = 0.1438 0.2491-0.0000 ( 11511 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0062 -48.0062 -20.0530 -20.0530 -20.0524 -20.0524 -19.8756 -19.8756 -19.8750 -19.8750 -19.8736 -19.8736 -19.8728 -19.8728 -5.2470 -5.2470 -5.0173 -5.0173 1.0535 1.0535 1.5439 1.5439 1.6257 1.6257 2.7024 2.7024 2.8369 2.8369 3.1389 3.1389 6.5846 6.5846 7.1115 7.1115 8.0123 8.0123 8.1053 8.1053 k = 0.1373 0.2377-0.0000 ( 11511 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0529 -20.0529 -20.0523 -20.0523 -19.8754 -19.8754 -19.8748 -19.8748 -19.8735 -19.8735 -19.8727 -19.8727 -5.2884 -5.2884 -5.0546 -5.0546 1.0018 1.0018 1.6611 1.6611 1.7491 1.7491 2.7871 2.7871 2.8945 2.8945 3.1370 3.1370 6.5216 6.5216 7.2465 7.2465 7.9741 7.9741 8.0599 8.0599 k = 0.1307 0.2264-0.0000 ( 11503 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0528 -20.0528 -20.0521 -20.0521 -19.8753 -19.8753 -19.8746 -19.8746 -19.8733 -19.8733 -19.8727 -19.8727 -5.3285 -5.3285 -5.0907 -5.0907 0.9495 0.9495 1.7835 1.7835 1.8746 1.8746 2.8513 2.8513 2.9408 2.9408 3.1674 3.1674 6.4607 6.4607 7.3838 7.3838 7.9396 7.9396 8.0166 8.0166 k = 0.1242 0.2151-0.0000 ( 11503 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0527 -20.0527 -20.0520 -20.0520 -19.8752 -19.8752 -19.8744 -19.8744 -19.8732 -19.8732 -19.8727 -19.8727 -5.3671 -5.3671 -5.1257 -5.1257 0.8983 0.8983 1.9096 1.9096 2.0012 2.0012 2.8688 2.8688 3.0071 3.0071 3.2251 3.2251 6.4021 6.4021 7.5229 7.5229 7.9090 7.9090 7.9755 7.9755 k = 0.1176 0.2038-0.0000 ( 11501 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0525 -20.0525 -20.0519 -20.0519 -19.8751 -19.8751 -19.8741 -19.8741 -19.8731 -19.8731 -19.8726 -19.8726 -5.4042 -5.4042 -5.1593 -5.1593 0.8487 0.8487 2.0381 2.0381 2.1280 2.1280 2.8584 2.8584 3.0885 3.0885 3.2965 3.2965 6.3457 6.3457 7.6633 7.6633 7.8827 7.8827 7.9366 7.9366 k = 0.1111 0.1925-0.0000 ( 11479 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0524 -20.0524 -20.0518 -20.0518 -19.8750 -19.8750 -19.8739 -19.8739 -19.8729 -19.8729 -19.8726 -19.8726 -5.4396 -5.4396 -5.1916 -5.1916 0.8012 0.8012 2.1682 2.1682 2.2530 2.2530 2.8422 2.8422 3.1729 3.1729 3.3732 3.3732 6.2915 6.2915 7.8016 7.8016 7.8624 7.8624 7.9010 7.9010 k = 0.1046 0.1811-0.0000 ( 11505 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0523 -20.0523 -20.0516 -20.0516 -19.8750 -19.8750 -19.8738 -19.8738 -19.8728 -19.8728 -19.8725 -19.8725 -5.4734 -5.4734 -5.2223 -5.2223 0.7560 0.7560 2.2982 2.2982 2.3731 2.3731 2.8305 2.8305 3.2569 3.2569 3.4513 3.4513 6.2395 6.2395 7.8387 7.8387 7.8616 7.8616 7.9537 7.9537 k = 0.0980 0.1698-0.0000 ( 11511 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0523 -20.0523 -20.0515 -20.0515 -19.8749 -19.8749 -19.8736 -19.8736 -19.8726 -19.8726 -19.8725 -19.8725 -5.5054 -5.5054 -5.2515 -5.2515 0.7131 0.7131 2.4229 2.4229 2.4843 2.4843 2.8341 2.8341 3.3394 3.3394 3.5290 3.5290 6.1895 6.1895 7.8244 7.8244 7.8308 7.8308 8.0930 8.0930 k = 0.0915 0.1585-0.0000 ( 11519 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0522 -20.0522 -20.0514 -20.0514 -19.8749 -19.8749 -19.8734 -19.8734 -19.8725 -19.8725 -19.8724 -19.8724 -5.5356 -5.5356 -5.2791 -5.2791 0.6728 0.6728 2.5189 2.5189 2.5942 2.5942 2.8685 2.8685 3.4197 3.4197 3.6052 3.6052 6.1415 6.1415 7.7967 7.7967 7.8170 7.8170 8.2297 8.2297 k = 0.0850 0.1472-0.0000 ( 11515 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0521 -20.0521 -20.0513 -20.0513 -19.8749 -19.8749 -19.8733 -19.8733 -19.8723 -19.8723 -19.8723 -19.8723 -5.5638 -5.5638 -5.3050 -5.3050 0.6351 0.6351 2.5612 2.5612 2.7183 2.7183 2.9425 2.9425 3.4977 3.4977 3.6792 3.6792 6.0955 6.0955 7.7658 7.7658 7.8114 7.8114 8.3370 8.3370 k = 0.0784 0.1358-0.0000 ( 11517 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0063 -48.0063 -20.0520 -20.0520 -20.0512 -20.0512 -19.8748 -19.8748 -19.8732 -19.8732 -19.8723 -19.8723 -19.8722 -19.8722 -5.5902 -5.5902 -5.3292 -5.3292 0.6000 0.6000 2.5691 2.5691 2.8475 2.8475 3.0446 3.0446 3.5729 3.5729 3.7507 3.7507 6.0513 6.0513 7.7353 7.7353 7.8100 7.8100 8.3529 8.3529 k = 0.0719 0.1245-0.0000 ( 11513 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0063 -48.0063 -20.0519 -20.0519 -20.0511 -20.0511 -19.8748 -19.8748 -19.8731 -19.8731 -19.8721 -19.8721 -19.8720 -19.8720 -5.6146 -5.6146 -5.3516 -5.3516 0.5676 0.5676 2.5621 2.5621 2.9760 2.9760 3.1591 3.1591 3.6453 3.6453 3.8194 3.8194 6.0088 6.0088 7.7046 7.7046 7.8128 7.8128 8.3386 8.3386 k = 0.0654 0.1132-0.0000 ( 11505 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0064 -48.0064 -48.0063 -48.0063 -20.0518 -20.0518 -20.0510 -20.0510 -19.8748 -19.8748 -19.8730 -19.8730 -19.8720 -19.8720 -19.8719 -19.8719 -5.6370 -5.6370 -5.3722 -5.3722 0.5380 0.5380 2.5491 2.5491 3.1015 3.1015 3.2770 3.2770 3.7147 3.7147 3.8851 3.8851 5.9679 5.9679 7.6730 7.6730 7.8194 7.8194 8.3215 8.3215 k = 0.0588 0.1019-0.0000 ( 11511 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0518 -20.0518 -20.0510 -20.0510 -19.8747 -19.8747 -19.8729 -19.8729 -19.8719 -19.8719 -19.8718 -19.8718 -5.6574 -5.6574 -5.3909 -5.3909 0.5110 0.5110 2.5342 2.5342 3.2221 3.2221 3.3935 3.3935 3.7813 3.7813 3.9480 3.9480 5.9285 5.9285 7.6395 7.6395 7.8298 7.8298 8.3047 8.3047 k = 0.0523 0.0906-0.0000 ( 11515 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0517 -20.0517 -20.0509 -20.0509 -19.8747 -19.8747 -19.8729 -19.8729 -19.8718 -19.8718 -19.8717 -19.8717 -5.6757 -5.6757 -5.4078 -5.4078 0.4869 0.4869 2.5192 2.5192 3.3358 3.3358 3.5051 3.5051 3.8452 3.8452 4.0081 4.0081 5.8907 5.8907 7.6033 7.6033 7.8435 7.8435 8.2884 8.2884 k = 0.0458 0.0792-0.0000 ( 11517 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0517 -20.0517 -20.0508 -20.0508 -19.8747 -19.8747 -19.8729 -19.8729 -19.8717 -19.8717 -19.8716 -19.8716 -5.6919 -5.6919 -5.4227 -5.4227 0.4655 0.4655 2.5050 2.5050 3.4402 3.4402 3.6091 3.6091 3.9063 3.9063 4.0659 4.0659 5.8544 5.8544 7.5635 7.5635 7.8602 7.8602 8.2717 8.2717 k = 0.0392 0.0679-0.0000 ( 11519 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0516 -20.0516 -20.0508 -20.0508 -19.8747 -19.8747 -19.8729 -19.8729 -19.8716 -19.8716 -19.8715 -19.8715 -5.7060 -5.7060 -5.4357 -5.4357 0.4470 0.4470 2.4921 2.4921 3.5331 3.5331 3.7029 3.7029 3.9644 3.9644 4.1216 4.1216 5.8200 5.8200 7.5202 7.5202 7.8794 7.8794 8.2518 8.2518 k = 0.0327 0.0566-0.0000 ( 11543 PWs) bands (ev): -96.2879 -96.2879 -96.2879 -96.2879 -48.0064 -48.0064 -48.0064 -48.0064 -20.0516 -20.0516 -20.0508 -20.0508 -19.8747 -19.8747 -19.8729 -19.8729 -19.8716 -19.8716 -19.8714 -19.8714 -5.7180 -5.7180 -5.4467 -5.4467 0.4313 0.4313 2.4808 2.4808 3.6125 3.6125 3.7842 3.7842 4.0188 4.0188 4.1752 4.1752 5.7878 5.7878 7.4743 7.4743 7.9008 7.9008 8.2185 8.2185 k = 0.0261 0.0453-0.0000 ( 11539 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0515 -20.0515 -20.0507 -20.0507 -19.8747 -19.8747 -19.8728 -19.8728 -19.8715 -19.8715 -19.8713 -19.8713 -5.7278 -5.7278 -5.4558 -5.4558 0.4184 0.4184 2.4714 2.4714 3.6771 3.6771 3.8512 3.8512 4.0681 4.0681 4.2256 4.2256 5.7588 5.7588 7.4284 7.4284 7.9240 7.9240 8.1685 8.1685 k = 0.0196 0.0340-0.0000 ( 11539 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0515 -20.0515 -20.0507 -20.0507 -19.8747 -19.8747 -19.8728 -19.8728 -19.8715 -19.8715 -19.8713 -19.8713 -5.7354 -5.7354 -5.4628 -5.4628 0.4084 0.4084 2.4640 2.4640 3.7263 3.7263 3.9031 3.9031 4.1105 4.1105 4.2705 4.2705 5.7340 5.7340 7.3863 7.3863 7.9484 7.9484 8.1234 8.1234 k = 0.0131 0.0226-0.0000 ( 11543 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0515 -20.0515 -20.0507 -20.0507 -19.8747 -19.8747 -19.8728 -19.8728 -19.8715 -19.8715 -19.8712 -19.8712 -5.7409 -5.7409 -5.4678 -5.4678 0.4012 0.4012 2.4587 2.4587 3.7607 3.7607 3.9397 3.9397 4.1434 4.1434 4.3063 4.3063 5.7147 5.7147 7.3523 7.3523 7.9739 7.9739 8.0892 8.0892 k = 0.0065 0.0113-0.0000 ( 11531 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0515 -20.0515 -20.0507 -20.0507 -19.8747 -19.8747 -19.8728 -19.8728 -19.8714 -19.8714 -19.8712 -19.8712 -5.7442 -5.7442 -5.4709 -5.4709 0.3969 0.3969 2.4554 2.4554 3.7809 3.7809 3.9612 3.9612 4.1644 4.1644 4.3296 4.3296 5.7025 5.7025 7.3301 7.3301 7.9992 7.9992 8.0634 8.0634 k = 0.0000 0.0000 0.0000 ( 11559 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0515 -20.0515 -20.0507 -20.0507 -19.8747 -19.8747 -19.8728 -19.8728 -19.8714 -19.8714 -19.8712 -19.8712 -5.7453 -5.7453 -5.4719 -5.4719 0.3955 0.3955 2.4544 2.4544 3.7876 3.7876 3.9683 3.9683 4.1716 4.1716 4.3376 4.3376 5.6982 5.6982 7.3224 7.3224 8.0152 8.0152 8.0484 8.0484 k = 0.0000 0.0000 0.0000 ( 11559 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0515 -20.0515 -20.0507 -20.0507 -19.8747 -19.8747 -19.8728 -19.8728 -19.8714 -19.8714 -19.8712 -19.8712 -5.7453 -5.7453 -5.4719 -5.4719 0.3955 0.3955 2.4544 2.4544 3.7876 3.7876 3.9683 3.9683 4.1716 4.1716 4.3376 4.3376 5.6982 5.6982 7.3224 7.3224 8.0152 8.0152 8.0484 8.0484 k = 0.0000 0.0000 0.0131 ( 11547 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0515 -20.0515 -20.0507 -20.0507 -19.8747 -19.8747 -19.8728 -19.8728 -19.8714 -19.8714 -19.8712 -19.8712 -5.7447 -5.7447 -5.4725 -5.4725 0.3985 0.3985 2.4465 2.4465 3.7879 3.7879 3.9675 3.9675 4.1720 4.1720 4.3373 4.3373 5.7096 5.7096 7.3229 7.3229 8.0138 8.0138 8.0491 8.0491 k = 0.0000 0.0000 0.0262 ( 11535 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0515 -20.0515 -20.0507 -20.0507 -19.8747 -19.8747 -19.8728 -19.8728 -19.8714 -19.8714 -19.8712 -19.8712 -5.7431 -5.7431 -5.4745 -5.4745 0.4077 0.4077 2.4232 2.4232 3.7888 3.7888 3.9653 3.9653 4.1730 4.1730 4.3361 4.3361 5.7432 5.7432 7.3244 7.3244 8.0100 8.0100 8.0510 8.0510 k = 0.0000 0.0000 0.0392 ( 11535 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0514 -20.0514 -20.0507 -20.0507 -19.8746 -19.8746 -19.8729 -19.8729 -19.8714 -19.8714 -19.8712 -19.8712 -5.7405 -5.7405 -5.4777 -5.4777 0.4230 0.4230 2.3855 2.3855 3.7904 3.7904 3.9617 3.9617 4.1746 4.1746 4.3343 4.3343 5.7979 5.7979 7.3270 7.3270 8.0041 8.0041 8.0538 8.0538 k = 0.0000 0.0000 0.0523 ( 11541 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0514 -20.0514 -20.0507 -20.0507 -19.8746 -19.8746 -19.8729 -19.8729 -19.8714 -19.8714 -19.8712 -19.8712 -5.7369 -5.7369 -5.4821 -5.4821 0.4442 0.4442 2.3348 2.3348 3.7925 3.7925 3.9571 3.9571 4.1770 4.1770 4.3317 4.3317 5.8719 5.8719 7.3304 7.3304 7.9967 7.9967 8.0575 8.0575 k = 0.0000 0.0000 0.0654 ( 11541 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0514 -20.0514 -20.0507 -20.0507 -19.8746 -19.8746 -19.8729 -19.8729 -19.8714 -19.8714 -19.8712 -19.8712 -5.7322 -5.7322 -5.4877 -5.4877 0.4715 0.4715 2.2728 2.2728 3.7953 3.7953 3.9516 3.9516 4.1799 4.1799 4.3284 4.3284 5.9630 5.9630 7.3347 7.3347 7.9883 7.9883 8.0619 8.0619 k = 0.0000 0.0000 0.0785 ( 11535 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0514 -20.0514 -20.0507 -20.0507 -19.8745 -19.8745 -19.8730 -19.8730 -19.8714 -19.8714 -19.8712 -19.8712 -5.7266 -5.7266 -5.4945 -5.4945 0.5045 0.5045 2.2013 2.2013 3.7986 3.7986 3.9455 3.9455 4.1835 4.1835 4.3245 4.3245 6.0689 6.0689 7.3397 7.3397 7.9795 7.9795 8.0671 8.0671 k = 0.0000 0.0000 0.0915 ( 11529 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0514 -20.0514 -20.0507 -20.0507 -19.8745 -19.8745 -19.8730 -19.8730 -19.8714 -19.8714 -19.8712 -19.8712 -5.7201 -5.7201 -5.5023 -5.5023 0.5433 0.5433 2.1222 2.1222 3.8025 3.8025 3.9390 3.9390 4.1876 4.1876 4.3200 4.3200 6.1872 6.1872 7.3453 7.3453 7.9710 7.9710 8.0730 8.0730 k = 0.0000 0.0000 0.1046 ( 11552 PWs) bands (ev): -96.2879 -96.2879 -96.2879 -96.2879 -48.0064 -48.0064 -48.0064 -48.0064 -20.0514 -20.0514 -20.0508 -20.0508 -19.8744 -19.8744 -19.8731 -19.8731 -19.8714 -19.8714 -19.8712 -19.8712 -5.7126 -5.7126 -5.5110 -5.5110 0.5877 0.5877 2.0371 2.0371 3.8069 3.8069 3.9321 3.9321 4.1923 4.1923 4.3149 4.3149 6.3153 6.3153 7.3514 7.3514 7.9639 7.9639 8.0797 8.0797 k = 0.0000 0.0000 0.1177 ( 11540 PWs) bands (ev): -96.2879 -96.2879 -96.2879 -96.2879 -48.0064 -48.0064 -48.0064 -48.0064 -20.0513 -20.0513 -20.0508 -20.0508 -19.8744 -19.8744 -19.8731 -19.8731 -19.8714 -19.8714 -19.8713 -19.8713 -5.7043 -5.7043 -5.5206 -5.5206 0.6375 0.6375 1.9477 1.9477 3.8117 3.8117 3.9250 3.9250 4.1975 4.1975 4.3092 4.3092 6.4506 6.4506 7.3575 7.3575 7.9593 7.9593 8.0874 8.0874 k = 0.0000 0.0000 0.1308 ( 11528 PWs) bands (ev): -96.2879 -96.2879 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0513 -20.0513 -20.0508 -20.0508 -19.8743 -19.8743 -19.8731 -19.8731 -19.8714 -19.8714 -19.8713 -19.8713 -5.6953 -5.6953 -5.5310 -5.5310 0.6925 0.6925 1.8553 1.8553 3.8171 3.8171 3.9176 3.9176 4.2032 4.2032 4.3031 4.3031 6.5902 6.5902 7.3634 7.3634 7.9590 7.9590 8.0961 8.0961 k = 0.0000 0.0000 0.1439 ( 11528 PWs) bands (ev): -96.2879 -96.2879 -96.2879 -96.2879 -48.0064 -48.0064 -48.0064 -48.0064 -20.0513 -20.0513 -20.0508 -20.0508 -19.8742 -19.8742 -19.8732 -19.8732 -19.8714 -19.8714 -19.8713 -19.8713 -5.6855 -5.6855 -5.5420 -5.5420 0.7527 0.7527 1.7611 1.7611 3.8229 3.8229 3.9101 3.9101 4.2093 4.2093 4.2966 4.2966 6.7307 6.7307 7.3686 7.3686 7.9652 7.9652 8.1063 8.1063 k = 0.0000 0.0000 0.1569 ( 11540 PWs) bands (ev): -96.2879 -96.2879 -96.2879 -96.2879 -48.0064 -48.0064 -48.0064 -48.0064 -20.0512 -20.0512 -20.0509 -20.0509 -19.8742 -19.8742 -19.8733 -19.8733 -19.8714 -19.8714 -19.8713 -19.8713 -5.6750 -5.6750 -5.5536 -5.5536 0.8176 0.8176 1.6660 1.6660 3.8290 3.8290 3.9025 3.9025 4.2158 4.2158 4.2897 4.2897 6.8676 6.8676 7.3724 7.3724 7.9806 7.9806 8.1186 8.1186 k = 0.0000 0.0000 0.1700 ( 11534 PWs) bands (ev): -96.2879 -96.2879 -96.2879 -96.2879 -48.0064 -48.0064 -48.0064 -48.0064 -20.0512 -20.0512 -20.0509 -20.0509 -19.8741 -19.8741 -19.8734 -19.8734 -19.8713 -19.8713 -19.8713 -19.8713 -5.6640 -5.6640 -5.5656 -5.5656 0.8872 0.8872 1.5711 1.5711 3.8355 3.8355 3.8949 3.8949 4.2227 4.2227 4.2826 4.2826 6.9956 6.9956 7.3738 7.3738 8.0079 8.0079 8.1353 8.1353 k = 0.0000 0.0000 0.1831 ( 11546 PWs) bands (ev): -96.2879 -96.2879 -96.2879 -96.2879 -48.0064 -48.0064 -48.0064 -48.0064 -20.0512 -20.0512 -20.0509 -20.0509 -19.8740 -19.8740 -19.8735 -19.8735 -19.8713 -19.8713 -19.8713 -19.8713 -5.6524 -5.6524 -5.5779 -5.5779 0.9610 0.9610 1.4769 1.4769 3.8423 3.8423 3.8872 3.8872 4.2298 4.2298 4.2752 4.2752 7.1084 7.1084 7.3713 7.3713 8.0463 8.0463 8.1628 8.1628 k = 0.0000 0.0000 0.1962 ( 11546 PWs) bands (ev): -96.2879 -96.2879 -96.2879 -96.2879 -48.0064 -48.0064 -48.0064 -48.0064 -20.0511 -20.0511 -20.0510 -20.0510 -19.8739 -19.8739 -19.8736 -19.8736 -19.8713 -19.8713 -19.8713 -19.8713 -5.6405 -5.6405 -5.5905 -5.5905 1.0390 1.0390 1.3843 1.3843 3.8494 3.8494 3.8794 3.8794 4.2372 4.2372 4.2676 4.2676 7.2004 7.2004 7.3631 7.3631 8.0847 8.0847 8.1560 8.1560 k = 0.0000 0.0000 0.2092 ( 11570 PWs) bands (ev): -96.2879 -96.2879 -96.2879 -96.2879 -48.0064 -48.0064 -48.0064 -48.0064 -20.0511 -20.0511 -20.0510 -20.0510 -19.8739 -19.8739 -19.8737 -19.8737 -19.8713 -19.8713 -19.8713 -19.8713 -5.6282 -5.6282 -5.6031 -5.6031 1.1206 1.1206 1.2937 1.2937 3.8567 3.8567 3.8718 3.8718 4.2447 4.2447 4.2600 4.2600 7.2693 7.2693 7.3461 7.3461 8.1114 8.1114 8.1436 8.1436 k = 0.0000 0.0000 0.2223 ( 11546 PWs) bands (ev): -96.2879 -96.2879 -96.2879 -96.2879 -48.0064 -48.0064 -48.0064 -48.0064 -20.0511 -20.0511 -20.0511 -20.0511 -19.8738 -19.8738 -19.8738 -19.8738 -19.8713 -19.8713 -19.8713 -19.8713 -5.6157 -5.6157 -5.6157 -5.6157 1.2057 1.2057 1.2057 1.2057 3.8642 3.8642 3.8642 3.8642 4.2523 4.2523 4.2523 4.2523 7.3164 7.3164 7.3164 7.3164 8.1294 8.1294 8.1294 8.1294 k = 0.0000 0.0000 0.2223 ( 11546 PWs) bands (ev): -96.2879 -96.2879 -96.2879 -96.2879 -48.0064 -48.0064 -48.0064 -48.0064 -20.0511 -20.0511 -20.0511 -20.0511 -19.8738 -19.8738 -19.8738 -19.8738 -19.8713 -19.8713 -19.8713 -19.8713 -5.6157 -5.6157 -5.6157 -5.6157 1.2057 1.2057 1.2057 1.2057 3.8642 3.8642 3.8642 3.8642 4.2523 4.2523 4.2523 4.2523 7.3164 7.3164 7.3164 7.3164 8.1294 8.1294 8.1294 8.1294 k = 0.0114 0.0066 0.2223 ( 11566 PWs) bands (ev): -96.2879 -96.2879 -96.2879 -96.2879 -48.0064 -48.0064 -48.0064 -48.0064 -20.0511 -20.0511 -20.0511 -20.0511 -19.8738 -19.8738 -19.8738 -19.8738 -19.8713 -19.8713 -19.8713 -19.8713 -5.6146 -5.6146 -5.6146 -5.6146 1.2070 1.2070 1.2070 1.2070 3.8575 3.8575 3.8575 3.8575 4.2448 4.2448 4.2448 4.2448 7.3233 7.3233 7.3233 7.3233 8.1313 8.1313 8.1313 8.1313 k = 0.0227 0.0131 0.2223 ( 11558 PWs) bands (ev): -96.2879 -96.2879 -96.2879 -96.2879 -48.0064 -48.0064 -48.0064 -48.0064 -20.0511 -20.0511 -20.0511 -20.0511 -19.8738 -19.8738 -19.8738 -19.8738 -19.8713 -19.8713 -19.8713 -19.8713 -5.6114 -5.6114 -5.6114 -5.6114 1.2109 1.2109 1.2109 1.2109 3.8371 3.8371 3.8371 3.8371 4.2232 4.2232 4.2232 4.2232 7.3433 7.3433 7.3433 7.3433 8.1356 8.1356 8.1356 8.1356 k = 0.0341 0.0197 0.2223 ( 11550 PWs) bands (ev): -96.2879 -96.2879 -96.2879 -96.2879 -48.0064 -48.0064 -48.0064 -48.0064 -20.0511 -20.0511 -20.0511 -20.0511 -19.8738 -19.8738 -19.8738 -19.8738 -19.8714 -19.8714 -19.8714 -19.8714 -5.6061 -5.6061 -5.6061 -5.6061 1.2174 1.2174 1.2174 1.2174 3.8026 3.8026 3.8026 3.8026 4.1893 4.1893 4.1893 4.1893 7.3739 7.3739 7.3739 7.3739 8.1403 8.1403 8.1403 8.1403 k = 0.0455 0.0262 0.2223 ( 11538 PWs) bands (ev): -96.2879 -96.2879 -96.2879 -96.2879 -48.0064 -48.0064 -48.0064 -48.0064 -20.0511 -20.0511 -20.0511 -20.0511 -19.8738 -19.8738 -19.8738 -19.8738 -19.8714 -19.8714 -19.8714 -19.8714 -5.5987 -5.5987 -5.5987 -5.5987 1.2265 1.2265 1.2265 1.2265 3.7532 3.7532 3.7532 3.7532 4.1461 4.1461 4.1461 4.1461 7.4112 7.4112 7.4112 7.4112 8.1450 8.1450 8.1450 8.1450 k = 0.0568 0.0328 0.2223 ( 11536 PWs) bands (ev): -96.2879 -96.2879 -96.2879 -96.2879 -48.0064 -48.0064 -48.0064 -48.0064 -20.0512 -20.0512 -20.0512 -20.0512 -19.8738 -19.8738 -19.8738 -19.8738 -19.8715 -19.8715 -19.8715 -19.8715 -5.5892 -5.5892 -5.5892 -5.5892 1.2382 1.2382 1.2382 1.2382 3.6884 3.6884 3.6884 3.6884 4.0968 4.0968 4.0968 4.0968 7.4503 7.4503 7.4503 7.4503 8.1516 8.1516 8.1516 8.1516 k = 0.0682 0.0394 0.2223 ( 11540 PWs) bands (ev): -96.2879 -96.2879 -96.2879 -96.2879 -48.0064 -48.0064 -48.0064 -48.0064 -20.0512 -20.0512 -20.0512 -20.0512 -19.8738 -19.8738 -19.8738 -19.8738 -19.8716 -19.8716 -19.8716 -19.8716 -5.5775 -5.5775 -5.5775 -5.5775 1.2524 1.2524 1.2524 1.2524 3.6085 3.6085 3.6085 3.6085 4.0439 4.0439 4.0439 4.0439 7.4856 7.4856 7.4856 7.4856 8.1632 8.1632 8.1632 8.1632 k = 0.0795 0.0459 0.2223 ( 11536 PWs) bands (ev): -96.2879 -96.2879 -96.2879 -96.2879 -48.0064 -48.0064 -48.0064 -48.0064 -20.0513 -20.0513 -20.0513 -20.0513 -19.8738 -19.8738 -19.8738 -19.8738 -19.8717 -19.8717 -19.8717 -19.8717 -5.5638 -5.5638 -5.5638 -5.5638 1.2690 1.2690 1.2690 1.2690 3.5145 3.5145 3.5145 3.5145 3.9892 3.9892 3.9892 3.9892 7.5119 7.5119 7.5119 7.5119 8.1820 8.1820 8.1820 8.1820 k = 0.0909 0.0525 0.2223 ( 11526 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0513 -20.0513 -20.0513 -20.0513 -19.8738 -19.8738 -19.8738 -19.8738 -19.8718 -19.8718 -19.8718 -19.8718 -5.5481 -5.5481 -5.5481 -5.5481 1.2881 1.2881 1.2881 1.2881 3.4082 3.4082 3.4082 3.4082 3.9335 3.9335 3.9336 3.9336 7.5257 7.5257 7.5257 7.5257 8.2082 8.2082 8.2082 8.2082 k = 0.1023 0.0590 0.2223 ( 11522 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0514 -20.0514 -20.0514 -20.0514 -19.8738 -19.8738 -19.8738 -19.8738 -19.8719 -19.8719 -19.8719 -19.8719 -5.5303 -5.5303 -5.5303 -5.5303 1.3095 1.3095 1.3095 1.3095 3.2918 3.2918 3.2918 3.2918 3.8772 3.8772 3.8772 3.8772 7.5261 7.5261 7.5261 7.5261 8.2397 8.2397 8.2397 8.2397 k = 0.1136 0.0656 0.2223 ( 11530 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0515 -20.0515 -20.0515 -20.0515 -19.8739 -19.8739 -19.8739 -19.8739 -19.8720 -19.8720 -19.8720 -19.8720 -5.5105 -5.5105 -5.5105 -5.5105 1.3331 1.3331 1.3331 1.3331 3.1675 3.1675 3.1675 3.1675 3.8203 3.8203 3.8203 3.8203 7.5142 7.5142 7.5142 7.5142 8.2730 8.2730 8.2730 8.2730 k = 0.1250 0.0722 0.2223 ( 11522 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0515 -20.0515 -20.0515 -20.0515 -19.8739 -19.8739 -19.8739 -19.8739 -19.8721 -19.8721 -19.8721 -19.8721 -5.4888 -5.4888 -5.4888 -5.4888 1.3588 1.3588 1.3588 1.3588 3.0371 3.0371 3.0371 3.0371 3.7629 3.7629 3.7629 3.7629 7.4923 7.4923 7.4923 7.4923 8.3041 8.3041 8.3041 8.3041 k = 0.1364 0.0787 0.2223 ( 11518 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0516 -20.0516 -20.0516 -20.0516 -19.8740 -19.8740 -19.8740 -19.8740 -19.8723 -19.8723 -19.8723 -19.8723 -5.4651 -5.4651 -5.4651 -5.4651 1.3863 1.3863 1.3863 1.3863 2.9026 2.9026 2.9026 2.9026 3.7050 3.7050 3.7050 3.7050 7.4626 7.4626 7.4626 7.4626 8.3290 8.3290 8.3290 8.3290 k = 0.1477 0.0853 0.2223 ( 11500 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0517 -20.0517 -20.0517 -20.0517 -19.8740 -19.8740 -19.8740 -19.8740 -19.8724 -19.8724 -19.8724 -19.8724 -5.4396 -5.4396 -5.4396 -5.4396 1.4153 1.4153 1.4153 1.4153 2.7655 2.7655 2.7655 2.7655 3.6468 3.6468 3.6468 3.6468 7.4273 7.4273 7.4273 7.4273 8.3432 8.3432 8.3432 8.3432 k = 0.1591 0.0919 0.2223 ( 11496 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0518 -20.0518 -20.0518 -20.0518 -19.8741 -19.8741 -19.8741 -19.8741 -19.8725 -19.8725 -19.8725 -19.8725 -5.4122 -5.4122 -5.4122 -5.4122 1.4453 1.4453 1.4453 1.4453 2.6274 2.6274 2.6274 2.6274 3.5885 3.5885 3.5885 3.5885 7.3879 7.3879 7.3879 7.3879 8.3405 8.3405 8.3405 8.3405 k = 0.1705 0.0984 0.2223 ( 11492 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0519 -20.0519 -20.0519 -20.0519 -19.8742 -19.8742 -19.8742 -19.8742 -19.8726 -19.8726 -19.8726 -19.8726 -5.3830 -5.3830 -5.3830 -5.3830 1.4753 1.4753 1.4753 1.4753 2.4901 2.4901 2.4901 2.4901 3.5303 3.5303 3.5303 3.5303 7.3457 7.3457 7.3457 7.3457 8.3134 8.3134 8.3134 8.3134 k = 0.1818 0.1050 0.2223 ( 11492 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0520 -20.0520 -20.0520 -20.0520 -19.8743 -19.8743 -19.8743 -19.8743 -19.8727 -19.8727 -19.8727 -19.8727 -5.3521 -5.3521 -5.3521 -5.3521 1.5037 1.5037 1.5037 1.5037 2.3559 2.3559 2.3559 2.3559 3.4724 3.4724 3.4724 3.4724 7.3017 7.3017 7.3017 7.3017 8.2570 8.2570 8.2570 8.2570 k = 0.1932 0.1115 0.2223 ( 11496 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0521 -20.0521 -20.0521 -20.0521 -19.8744 -19.8744 -19.8744 -19.8744 -19.8728 -19.8728 -19.8728 -19.8728 -5.3195 -5.3195 -5.3195 -5.3195 1.5278 1.5278 1.5278 1.5278 2.2283 2.2283 2.2283 2.2283 3.4150 3.4150 3.4150 3.4150 7.2565 7.2565 7.2565 7.2565 8.1733 8.1733 8.1733 8.1733 k = 0.2045 0.1181 0.2223 ( 11492 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0522 -20.0522 -20.0522 -20.0522 -19.8746 -19.8746 -19.8746 -19.8746 -19.8729 -19.8729 -19.8729 -19.8729 -5.2854 -5.2854 -5.2854 -5.2854 1.5417 1.5417 1.5417 1.5417 2.1135 2.1135 2.1135 2.1135 3.3584 3.3584 3.3584 3.3584 7.2107 7.2107 7.2107 7.2107 8.0689 8.0689 8.0689 8.0689 k = 0.2159 0.1247 0.2223 ( 11494 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0523 -20.0523 -20.0523 -20.0523 -19.8747 -19.8747 -19.8747 -19.8747 -19.8730 -19.8730 -19.8730 -19.8730 -5.2497 -5.2497 -5.2497 -5.2497 1.5351 1.5351 1.5351 1.5351 2.0225 2.0225 2.0225 2.0225 3.3028 3.3028 3.3028 3.3028 7.1648 7.1648 7.1648 7.1648 7.9506 7.9506 7.9506 7.9506 k = 0.2273 0.1312 0.2223 ( 11494 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0525 -20.0525 -20.0525 -20.0525 -19.8749 -19.8749 -19.8749 -19.8749 -19.8730 -19.8730 -19.8730 -19.8730 -5.2127 -5.2127 -5.2127 -5.2127 1.4951 1.4951 1.4951 1.4951 1.9683 1.9683 1.9683 1.9683 3.2484 3.2484 3.2484 3.2484 7.1190 7.1190 7.1190 7.1190 7.8236 7.8236 7.8236 7.8236 k = 0.2386 0.1378 0.2223 ( 11498 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0526 -20.0526 -20.0526 -20.0526 -19.8751 -19.8751 -19.8751 -19.8751 -19.8731 -19.8731 -19.8731 -19.8731 -5.1744 -5.1744 -5.1744 -5.1744 1.4186 1.4186 1.4186 1.4186 1.9543 1.9543 1.9543 1.9543 3.1954 3.1954 3.1954 3.1954 7.0735 7.0735 7.0735 7.0735 7.6912 7.6912 7.6912 7.6912 k = 0.2500 0.1443 0.2223 ( 11490 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0527 -20.0527 -20.0527 -20.0527 -19.8753 -19.8753 -19.8753 -19.8753 -19.8731 -19.8731 -19.8731 -19.8731 -5.1349 -5.1349 -5.1349 -5.1349 1.3166 1.3166 1.3166 1.3166 1.9699 1.9699 1.9699 1.9699 3.1440 3.1440 3.1440 3.1440 7.0284 7.0284 7.0284 7.0284 7.5558 7.5558 7.5558 7.5558 k = 0.2614 0.1509 0.2223 ( 11502 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0528 -20.0528 -20.0528 -20.0528 -19.8755 -19.8755 -19.8755 -19.8755 -19.8732 -19.8732 -19.8732 -19.8732 -5.0943 -5.0943 -5.0943 -5.0943 1.2013 1.2013 1.2013 1.2013 2.0031 2.0031 2.0031 2.0031 3.0943 3.0943 3.0943 3.0943 6.9836 6.9836 6.9836 6.9836 7.4194 7.4194 7.4194 7.4194 k = 0.2727 0.1575 0.2223 ( 11510 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0529 -20.0529 -20.0529 -20.0529 -19.8758 -19.8758 -19.8758 -19.8758 -19.8732 -19.8732 -19.8732 -19.8732 -5.0528 -5.0528 -5.0528 -5.0528 1.0804 1.0804 1.0804 1.0804 2.0463 2.0463 2.0463 2.0463 3.0466 3.0466 3.0466 3.0466 6.9385 6.9385 6.9385 6.9385 7.2837 7.2837 7.2837 7.2837 k = 0.2841 0.1640 0.2223 ( 11512 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0531 -20.0531 -20.0531 -20.0531 -19.8760 -19.8760 -19.8760 -19.8760 -19.8732 -19.8732 -19.8732 -19.8732 -5.0106 -5.0106 -5.0106 -5.0106 0.9577 0.9577 0.9577 0.9577 2.0959 2.0959 2.0959 2.0959 3.0012 3.0012 3.0012 3.0012 6.8916 6.8916 6.8916 6.8916 7.1513 7.1513 7.1513 7.1513 k = 0.2955 0.1706 0.2223 ( 11494 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0532 -20.0532 -20.0532 -20.0532 -19.8762 -19.8762 -19.8762 -19.8762 -19.8732 -19.8732 -19.8732 -19.8732 -4.9679 -4.9679 -4.9679 -4.9679 0.8356 0.8356 0.8356 0.8356 2.1495 2.1495 2.1495 2.1495 2.9582 2.9582 2.9582 2.9582 6.8384 6.8384 6.8384 6.8384 7.0274 7.0274 7.0274 7.0274 k = 0.3068 0.1771 0.2223 ( 11512 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0533 -20.0533 -20.0533 -20.0533 -19.8764 -19.8764 -19.8764 -19.8764 -19.8733 -19.8733 -19.8733 -19.8733 -4.9247 -4.9247 -4.9247 -4.9247 0.7153 0.7153 0.7153 0.7153 2.2057 2.2057 2.2057 2.2057 2.9180 2.9180 2.9180 2.9180 6.7675 6.7675 6.7675 6.7675 6.9241 6.9241 6.9241 6.9241 k = 0.3182 0.1837 0.2223 ( 11510 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0534 -20.0534 -20.0534 -20.0534 -19.8766 -19.8766 -19.8766 -19.8766 -19.8733 -19.8733 -19.8733 -19.8733 -4.8814 -4.8814 -4.8814 -4.8814 0.5979 0.5979 0.5979 0.5979 2.2634 2.2634 2.2634 2.2634 2.8811 2.8811 2.8811 2.8811 6.6683 6.6683 6.6683 6.6683 6.8526 6.8526 6.8526 6.8526 k = 0.3295 0.1903 0.2223 ( 11506 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0535 -20.0535 -20.0535 -20.0535 -19.8768 -19.8768 -19.8768 -19.8768 -19.8733 -19.8733 -19.8733 -19.8733 -4.8382 -4.8382 -4.8382 -4.8382 0.4840 0.4840 0.4840 0.4840 2.3214 2.3214 2.3214 2.3214 2.8481 2.8481 2.8481 2.8481 6.5507 6.5507 6.5507 6.5507 6.8036 6.8036 6.8036 6.8036 k = 0.3409 0.1968 0.2223 ( 11524 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0536 -20.0536 -20.0536 -20.0536 -19.8771 -19.8771 -19.8771 -19.8771 -19.8733 -19.8733 -19.8733 -19.8733 -4.7954 -4.7954 -4.7954 -4.7954 0.3742 0.3742 0.3742 0.3742 2.3781 2.3781 2.3781 2.3781 2.8201 2.8201 2.8201 2.8201 6.4274 6.4274 6.4274 6.4274 6.7649 6.7649 6.7649 6.7649 k = 0.3523 0.2034 0.2223 ( 11526 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0537 -20.0537 -20.0537 -20.0537 -19.8772 -19.8772 -19.8772 -19.8772 -19.8733 -19.8733 -19.8733 -19.8733 -4.7532 -4.7532 -4.7532 -4.7532 0.2691 0.2691 0.2691 0.2691 2.4313 2.4313 2.4313 2.4313 2.7990 2.7990 2.7990 2.7990 6.3038 6.3038 6.3038 6.3038 6.7316 6.7316 6.7316 6.7316 k = 0.3636 0.2099 0.2223 ( 11528 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0538 -20.0538 -20.0538 -20.0538 -19.8774 -19.8774 -19.8774 -19.8774 -19.8733 -19.8733 -19.8733 -19.8733 -4.7119 -4.7119 -4.7119 -4.7119 0.1691 0.1691 0.1691 0.1691 2.4774 2.4774 2.4774 2.4774 2.7879 2.7879 2.7879 2.7879 6.1823 6.1823 6.1823 6.1823 6.7020 6.7020 6.7020 6.7020 k = 0.3750 0.2165 0.2223 ( 11520 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0539 -20.0539 -20.0539 -20.0539 -19.8776 -19.8776 -19.8776 -19.8776 -19.8733 -19.8733 -19.8733 -19.8733 -4.6719 -4.6719 -4.6719 -4.6719 0.0747 0.0747 0.0747 0.0747 2.5119 2.5119 2.5119 2.5119 2.7909 2.7909 2.7909 2.7909 6.0642 6.0642 6.0642 6.0642 6.6753 6.6753 6.6753 6.6753 k = 0.3864 0.2231 0.2223 ( 11532 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0540 -20.0540 -20.0540 -20.0540 -19.8778 -19.8778 -19.8778 -19.8778 -19.8733 -19.8733 -19.8733 -19.8733 -4.6335 -4.6335 -4.6335 -4.6335 -0.0136 -0.0136 -0.0136 -0.0136 2.5314 2.5314 2.5314 2.5314 2.8108 2.8108 2.8108 2.8108 5.9506 5.9506 5.9506 5.9506 6.6512 6.6512 6.6512 6.6512 k = 0.3977 0.2296 0.2223 ( 11528 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0541 -20.0541 -20.0541 -20.0541 -19.8779 -19.8779 -19.8779 -19.8779 -19.8733 -19.8733 -19.8733 -19.8733 -4.5972 -4.5972 -4.5972 -4.5972 -0.0953 -0.0953 -0.0953 -0.0953 2.5371 2.5371 2.5371 2.5371 2.8457 2.8457 2.8457 2.8457 5.8422 5.8422 5.8422 5.8422 6.6295 6.6295 6.6295 6.6295 k = 0.4091 0.2362 0.2223 ( 11516 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0542 -20.0542 -20.0542 -20.0542 -19.8780 -19.8780 -19.8780 -19.8780 -19.8733 -19.8733 -19.8733 -19.8733 -4.5632 -4.5632 -4.5632 -4.5632 -0.1701 -0.1701 -0.1701 -0.1701 2.5339 2.5339 2.5339 2.5339 2.8900 2.8900 2.8900 2.8900 5.7402 5.7402 5.7402 5.7402 6.6101 6.6101 6.6101 6.6101 k = 0.4205 0.2427 0.2223 ( 11520 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0542 -20.0542 -20.0542 -20.0542 -19.8782 -19.8782 -19.8782 -19.8782 -19.8733 -19.8733 -19.8733 -19.8733 -4.5320 -4.5320 -4.5320 -4.5320 -0.2374 -0.2374 -0.2374 -0.2374 2.5263 2.5263 2.5263 2.5263 2.9384 2.9384 2.9384 2.9384 5.6455 5.6455 5.6455 5.6455 6.5931 6.5931 6.5931 6.5931 k = 0.4318 0.2493 0.2223 ( 11524 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0543 -20.0543 -20.0543 -20.0543 -19.8783 -19.8783 -19.8783 -19.8783 -19.8733 -19.8733 -19.8733 -19.8733 -4.5040 -4.5040 -4.5040 -4.5040 -0.2968 -0.2968 -0.2968 -0.2968 2.5170 2.5170 2.5170 2.5170 2.9869 2.9869 2.9869 2.9869 5.5593 5.5593 5.5593 5.5593 6.5783 6.5783 6.5783 6.5783 k = 0.4432 0.2559 0.2223 ( 11516 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0543 -20.0543 -20.0543 -20.0543 -19.8783 -19.8783 -19.8783 -19.8783 -19.8733 -19.8733 -19.8733 -19.8733 -4.4795 -4.4795 -4.4795 -4.4795 -0.3478 -0.3478 -0.3478 -0.3478 2.5077 2.5077 2.5077 2.5077 3.0328 3.0328 3.0328 3.0328 5.4829 5.4829 5.4829 5.4829 6.5659 6.5659 6.5659 6.5659 k = 0.4545 0.2624 0.2223 ( 11512 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0544 -20.0544 -20.0544 -20.0544 -19.8784 -19.8784 -19.8784 -19.8784 -19.8733 -19.8733 -19.8733 -19.8733 -4.4589 -4.4589 -4.4589 -4.4589 -0.3902 -0.3902 -0.3902 -0.3902 2.4994 2.4994 2.4994 2.4994 3.0737 3.0737 3.0737 3.0737 5.4176 5.4176 5.4176 5.4176 6.5557 6.5557 6.5557 6.5557 k = 0.4659 0.2690 0.2223 ( 11508 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0544 -20.0544 -20.0544 -20.0544 -19.8785 -19.8785 -19.8785 -19.8785 -19.8733 -19.8733 -19.8733 -19.8733 -4.4426 -4.4426 -4.4426 -4.4426 -0.4236 -0.4236 -0.4236 -0.4236 2.4926 2.4926 2.4926 2.4926 3.1078 3.1078 3.1078 3.1078 5.3649 5.3649 5.3649 5.3649 6.5477 6.5477 6.5477 6.5477 k = 0.4773 0.2756 0.2223 ( 11510 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0544 -20.0544 -20.0544 -20.0544 -19.8785 -19.8785 -19.8785 -19.8785 -19.8733 -19.8733 -19.8733 -19.8733 -4.4307 -4.4307 -4.4307 -4.4307 -0.4476 -0.4476 -0.4476 -0.4476 2.4875 2.4875 2.4875 2.4875 3.1335 3.1335 3.1335 3.1335 5.3260 5.3260 5.3260 5.3260 6.5421 6.5421 6.5421 6.5421 k = 0.4886 0.2821 0.2223 ( 11500 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0544 -20.0544 -20.0544 -20.0544 -19.8785 -19.8785 -19.8785 -19.8785 -19.8733 -19.8733 -19.8733 -19.8733 -4.4235 -4.4235 -4.4235 -4.4235 -0.4621 -0.4621 -0.4621 -0.4621 2.4844 2.4844 2.4844 2.4844 3.1495 3.1495 3.1495 3.1495 5.3022 5.3022 5.3022 5.3022 6.5387 6.5387 6.5387 6.5387 k = 0.5000 0.2887 0.2223 ( 11508 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0544 -20.0544 -20.0544 -20.0544 -19.8785 -19.8785 -19.8785 -19.8785 -19.8733 -19.8733 -19.8733 -19.8733 -4.4210 -4.4210 -4.4210 -4.4210 -0.4670 -0.4670 -0.4670 -0.4670 2.4834 2.4834 2.4834 2.4834 3.1549 3.1549 3.1549 3.1549 5.2942 5.2942 5.2942 5.2942 6.5375 6.5375 6.5375 6.5375 k = 0.5000 0.2887 0.2223 ( 11508 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0544 -20.0544 -20.0544 -20.0544 -19.8785 -19.8785 -19.8785 -19.8785 -19.8733 -19.8733 -19.8733 -19.8733 -4.4210 -4.4210 -4.4210 -4.4210 -0.4670 -0.4670 -0.4670 -0.4670 2.4834 2.4834 2.4834 2.4834 3.1549 3.1549 3.1549 3.1549 5.2942 5.2942 5.2942 5.2942 6.5375 6.5375 6.5375 6.5375 k = 0.4936 0.2998 0.2223 ( 11508 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0544 -20.0544 -20.0544 -20.0544 -19.8785 -19.8785 -19.8785 -19.8785 -19.8733 -19.8733 -19.8733 -19.8733 -4.4205 -4.4205 -4.4205 -4.4205 -0.4671 -0.4671 -0.4648 -0.4648 2.4701 2.4701 2.4811 2.4811 3.1540 3.1540 3.1572 3.1572 5.2944 5.2944 5.2946 5.2946 6.5454 6.5454 6.5519 6.5519 k = 0.4872 0.3109 0.2223 ( 11524 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0545 -20.0545 -20.0545 -20.0545 -19.8786 -19.8786 -19.8785 -19.8785 -19.8733 -19.8733 -19.8733 -19.8733 -4.4188 -4.4188 -4.4187 -4.4187 -0.4651 -0.4651 -0.4604 -0.4604 2.4418 2.4418 2.4635 2.4635 3.1548 3.1548 3.1610 3.1610 5.2954 5.2954 5.2958 5.2958 6.5754 6.5754 6.5881 6.5881 k = 0.4808 0.3220 0.2223 ( 11526 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0545 -20.0545 -20.0545 -20.0545 -19.8785 -19.8785 -19.8785 -19.8785 -19.8734 -19.8734 -19.8734 -19.8734 -4.4159 -4.4159 -4.4159 -4.4159 -0.4610 -0.4610 -0.4539 -0.4539 2.3992 2.3992 2.4308 2.4308 3.1575 3.1575 3.1662 3.1662 5.2970 5.2970 5.2975 5.2975 6.6265 6.6265 6.6451 6.6451 k = 0.4744 0.3331 0.2223 ( 11514 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0545 -20.0545 -20.0545 -20.0545 -19.8785 -19.8785 -19.8785 -19.8785 -19.8734 -19.8734 -19.8734 -19.8734 -4.4120 -4.4120 -4.4119 -4.4119 -0.4548 -0.4548 -0.4452 -0.4452 2.3435 2.3435 2.3843 2.3843 3.1622 3.1622 3.1730 3.1730 5.2991 5.2991 5.2999 5.2999 6.6977 6.6977 6.7217 6.7217 k = 0.4679 0.3442 0.2223 ( 11516 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0545 -20.0545 -20.0545 -20.0545 -19.8785 -19.8785 -19.8785 -19.8785 -19.8734 -19.8734 -19.8734 -19.8734 -4.4069 -4.4069 -4.4069 -4.4069 -0.4466 -0.4466 -0.4343 -0.4343 2.2763 2.2763 2.3251 2.3251 3.1693 3.1693 3.1815 3.1815 5.3018 5.3018 5.3027 5.3027 6.7873 6.7873 6.8161 6.8161 k = 0.4615 0.3553 0.2223 ( 11514 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0545 -20.0545 -20.0545 -20.0545 -19.8785 -19.8785 -19.8785 -19.8785 -19.8735 -19.8735 -19.8735 -19.8735 -4.4009 -4.4009 -4.4008 -4.4008 -0.4363 -0.4363 -0.4214 -0.4214 2.1989 2.1989 2.2551 2.2551 3.1787 3.1787 3.1919 3.1919 5.3049 5.3049 5.3060 5.3060 6.8935 6.8935 6.9265 6.9265 k = 0.4551 0.3664 0.2223 ( 11522 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0545 -20.0545 -20.0545 -20.0545 -19.8785 -19.8785 -19.8785 -19.8785 -19.8735 -19.8735 -19.8735 -19.8735 -4.3938 -4.3938 -4.3938 -4.3938 -0.4241 -0.4241 -0.4062 -0.4062 2.1132 2.1132 2.1759 2.1759 3.1905 3.1905 3.2043 3.2043 5.3083 5.3083 5.3095 5.3095 7.0143 7.0143 7.0509 7.0509 k = 0.4487 0.3775 0.2223 ( 11514 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0545 -20.0545 -20.0545 -20.0545 -19.8785 -19.8785 -19.8785 -19.8785 -19.8736 -19.8736 -19.8736 -19.8736 -4.3859 -4.3859 -4.3858 -4.3858 -0.4100 -0.4100 -0.3889 -0.3889 2.0206 2.0206 2.0893 2.0893 3.2044 3.2044 3.2186 3.2186 5.3117 5.3117 5.3131 5.3131 7.1480 7.1480 7.1875 7.1875 k = 0.4423 0.3886 0.2223 ( 11512 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0545 -20.0545 -20.0545 -20.0545 -19.8784 -19.8784 -19.8784 -19.8784 -19.8736 -19.8736 -19.8736 -19.8736 -4.3770 -4.3770 -4.3769 -4.3769 -0.3940 -0.3940 -0.3695 -0.3695 1.9227 1.9227 1.9971 1.9971 3.2205 3.2205 3.2348 3.2348 5.3152 5.3152 5.3167 5.3167 7.2924 7.2924 7.3341 7.3341 k = 0.4359 0.3997 0.2223 ( 11514 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0546 -20.0546 -20.0545 -20.0545 -19.8784 -19.8784 -19.8784 -19.8784 -19.8737 -19.8737 -19.8737 -19.8737 -4.3674 -4.3674 -4.3673 -4.3673 -0.3763 -0.3763 -0.3480 -0.3480 1.8208 1.8208 1.9007 1.9007 3.2385 3.2385 3.2529 3.2529 5.3184 5.3184 5.3200 5.3200 7.4456 7.4456 7.4888 7.4888 k = 0.4295 0.4108 0.2223 ( 11514 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0546 -20.0546 -20.0546 -20.0546 -19.8784 -19.8784 -19.8784 -19.8784 -19.8738 -19.8738 -19.8738 -19.8738 -4.3572 -4.3572 -4.3570 -4.3570 -0.3568 -0.3568 -0.3244 -0.3244 1.7163 1.7163 1.8017 1.8017 3.2584 3.2584 3.2726 3.2726 5.3211 5.3211 5.3229 5.3229 7.6051 7.6051 7.6488 7.6488 k = 0.4231 0.4219 0.2223 ( 11528 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0546 -20.0546 -20.0546 -20.0546 -19.8784 -19.8784 -19.8784 -19.8784 -19.8739 -19.8739 -19.8739 -19.8739 -4.3463 -4.3463 -4.3462 -4.3462 -0.3358 -0.3358 -0.2988 -0.2988 1.6102 1.6102 1.7012 1.7012 3.2799 3.2799 3.2940 3.2940 5.3232 5.3232 5.3252 5.3252 7.7677 7.7677 7.8104 7.8104 k = 0.4167 0.4330 0.2223 ( 11528 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0546 -20.0546 -20.0546 -20.0546 -19.8784 -19.8784 -19.8784 -19.8784 -19.8740 -19.8740 -19.8739 -19.8739 -4.3350 -4.3350 -4.3349 -4.3349 -0.3133 -0.3133 -0.2711 -0.2711 1.5035 1.5035 1.6006 1.6006 3.3028 3.3028 3.3168 3.3168 5.3243 5.3243 5.3265 5.3265 7.9278 7.9278 7.9671 7.9671 k = 0.4103 0.4441 0.2223 ( 11526 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0546 -20.0546 -20.0546 -20.0546 -19.8783 -19.8783 -19.8783 -19.8783 -19.8740 -19.8740 -19.8740 -19.8740 -4.3234 -4.3234 -4.3232 -4.3232 -0.2896 -0.2896 -0.2414 -0.2414 1.3973 1.3973 1.5008 1.5008 3.3270 3.3270 3.3409 3.3409 5.3244 5.3244 5.3267 5.3267 8.0743 8.0743 8.1058 8.1058 k = 0.4038 0.4552 0.2223 ( 11518 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0547 -20.0547 -20.0547 -20.0547 -19.8783 -19.8783 -19.8783 -19.8783 -19.8741 -19.8741 -19.8741 -19.8741 -4.3116 -4.3116 -4.3114 -4.3114 -0.2648 -0.2648 -0.2099 -0.2099 1.2922 1.2922 1.4029 1.4029 3.3521 3.3521 3.3659 3.3659 5.3230 5.3230 5.3256 5.3256 8.1836 8.1836 8.2012 8.2012 k = 0.3974 0.4663 0.2223 ( 11524 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0547 -20.0547 -20.0547 -20.0547 -19.8783 -19.8783 -19.8783 -19.8783 -19.8742 -19.8742 -19.8742 -19.8742 -4.2997 -4.2997 -4.2996 -4.2996 -0.2392 -0.2392 -0.1765 -0.1765 1.1891 1.1891 1.3078 1.3078 3.3779 3.3779 3.3916 3.3916 5.3202 5.3202 5.3230 5.3230 8.2267 8.2267 8.2302 8.2302 k = 0.3910 0.4774 0.2223 ( 11534 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0547 -20.0547 -20.0547 -20.0547 -19.8783 -19.8783 -19.8783 -19.8783 -19.8742 -19.8742 -19.8742 -19.8742 -4.2880 -4.2880 -4.2879 -4.2879 -0.2132 -0.2132 -0.1415 -0.1415 1.0888 1.0888 1.2167 1.2167 3.4041 3.4041 3.4177 3.4177 5.3158 5.3158 5.3187 5.3187 8.2059 8.2059 8.2093 8.2093 k = 0.3846 0.4885 0.2223 ( 11530 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0547 -20.0547 -20.0547 -20.0547 -19.8783 -19.8783 -19.8783 -19.8783 -19.8743 -19.8743 -19.8743 -19.8743 -4.2767 -4.2767 -4.2765 -4.2765 -0.1871 -0.1871 -0.1049 -0.1049 0.9919 0.9919 1.1304 1.1304 3.4302 3.4302 3.4438 3.4438 5.3096 5.3096 5.3128 5.3128 8.1578 8.1578 8.1633 8.1633 k = 0.3782 0.4996 0.2223 ( 11530 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0548 -20.0548 -20.0547 -20.0547 -19.8783 -19.8783 -19.8783 -19.8783 -19.8744 -19.8744 -19.8744 -19.8744 -4.2658 -4.2658 -4.2657 -4.2657 -0.1616 -0.1616 -0.0672 -0.0672 0.8993 0.8993 1.0502 1.0502 3.4558 3.4558 3.4694 3.4694 5.3019 5.3019 5.3053 5.3053 8.1035 8.1035 8.1096 8.1096 k = 0.3718 0.5107 0.2223 ( 11526 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0548 -20.0548 -20.0548 -20.0548 -19.8783 -19.8783 -19.8783 -19.8783 -19.8744 -19.8744 -19.8744 -19.8744 -4.2557 -4.2557 -4.2556 -4.2556 -0.1372 -0.1372 -0.0285 -0.0285 0.8119 0.8119 0.9770 0.9770 3.4804 3.4804 3.4940 3.4940 5.2929 5.2929 5.2965 5.2965 8.0512 8.0512 8.0572 8.0572 k = 0.3654 0.5218 0.2223 ( 11534 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0548 -20.0548 -20.0548 -20.0548 -19.8783 -19.8783 -19.8783 -19.8783 -19.8744 -19.8744 -19.8744 -19.8744 -4.2465 -4.2465 -4.2464 -4.2464 -0.1148 -0.1148 0.0103 0.0103 0.7306 0.7306 0.9122 0.9122 3.5033 3.5033 3.5170 3.5170 5.2829 5.2829 5.2868 5.2868 8.0045 8.0045 8.0103 8.0103 k = 0.3590 0.5329 0.2223 ( 11534 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0548 -20.0548 -20.0548 -20.0548 -19.8783 -19.8783 -19.8782 -19.8782 -19.8745 -19.8745 -19.8745 -19.8745 -4.2385 -4.2385 -4.2384 -4.2384 -0.0952 -0.0952 0.0484 0.0484 0.6571 0.6571 0.8571 0.8571 3.5238 3.5238 3.5376 3.5376 5.2726 5.2726 5.2767 5.2767 7.9652 7.9652 7.9709 7.9709 k = 0.3526 0.5440 0.2223 ( 11536 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0548 -20.0548 -20.0548 -20.0548 -19.8783 -19.8783 -19.8782 -19.8782 -19.8745 -19.8745 -19.8745 -19.8745 -4.2319 -4.2319 -4.2317 -4.2317 -0.0793 -0.0793 0.0840 0.0840 0.5933 0.5933 0.8129 0.8129 3.5413 3.5413 3.5551 3.5551 5.2628 5.2628 5.2670 5.2670 7.9344 7.9344 7.9399 7.9399 k = 0.3462 0.5551 0.2223 ( 11528 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0548 -20.0548 -20.0548 -20.0548 -19.8783 -19.8783 -19.8782 -19.8782 -19.8745 -19.8745 -19.8745 -19.8745 -4.2269 -4.2269 -4.2267 -4.2267 -0.0678 -0.0678 0.1142 0.1142 0.5425 0.5425 0.7809 0.7809 3.5548 3.5548 3.5687 3.5687 5.2543 5.2543 5.2587 5.2587 7.9124 7.9124 7.9177 7.9177 k = 0.3397 0.5662 0.2223 ( 11520 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0548 -20.0548 -20.0548 -20.0548 -19.8783 -19.8783 -19.8782 -19.8782 -19.8745 -19.8745 -19.8745 -19.8745 -4.2237 -4.2237 -4.2236 -4.2236 -0.0611 -0.0611 0.1350 0.1350 0.5091 0.5091 0.7616 0.7616 3.5635 3.5635 3.5775 3.5775 5.2484 5.2484 5.2529 5.2529 7.8993 7.8993 7.9046 7.9046 k = 0.3333 0.5774 0.2223 ( 11514 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0548 -20.0548 -20.0548 -20.0548 -19.8782 -19.8782 -19.8782 -19.8782 -19.8745 -19.8745 -19.8745 -19.8745 -4.2226 -4.2226 -4.2225 -4.2225 -0.0590 -0.0590 0.1424 0.1424 0.4975 0.4975 0.7552 0.7552 3.5666 3.5666 3.5805 3.5805 5.2462 5.2462 5.2507 5.2507 7.8950 7.8950 7.9003 7.9003 k = 0.3333 0.5774 0.2223 ( 11514 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0548 -20.0548 -20.0548 -20.0548 -19.8782 -19.8782 -19.8782 -19.8782 -19.8745 -19.8745 -19.8745 -19.8745 -4.2226 -4.2226 -4.2225 -4.2225 -0.0590 -0.0590 0.1424 0.1424 0.4975 0.4975 0.7552 0.7552 3.5666 3.5666 3.5805 3.5805 5.2462 5.2462 5.2507 5.2507 7.8950 7.8950 7.9003 7.9003 k = 0.3268 0.5660 0.2223 ( 11518 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0548 -20.0548 -20.0548 -20.0548 -19.8782 -19.8782 -19.8782 -19.8782 -19.8745 -19.8745 -19.8745 -19.8745 -4.2238 -4.2238 -4.2237 -4.2237 -0.0608 -0.0608 0.1355 0.1355 0.5089 0.5089 0.7615 0.7615 3.5631 3.5631 3.5771 3.5771 5.2489 5.2489 5.2534 5.2534 7.8993 7.8993 7.9046 7.9046 k = 0.3203 0.5547 0.2223 ( 11518 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0548 -20.0548 -20.0548 -20.0548 -19.8782 -19.8782 -19.8782 -19.8782 -19.8745 -19.8745 -19.8745 -19.8745 -4.2276 -4.2276 -4.2275 -4.2275 -0.0651 -0.0651 0.1188 0.1188 0.5393 0.5393 0.7796 0.7796 3.5525 3.5525 3.5663 3.5663 5.2577 5.2577 5.2621 5.2621 7.9121 7.9121 7.9175 7.9175 k = 0.3137 0.5434 0.2223 ( 11522 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0548 -20.0548 -20.0548 -20.0548 -19.8782 -19.8782 -19.8782 -19.8782 -19.8745 -19.8745 -19.8745 -19.8745 -4.2341 -4.2341 -4.2340 -4.2340 -0.0703 -0.0703 0.0984 0.0984 0.5829 0.5829 0.8080 0.8080 3.5342 3.5342 3.5479 3.5479 5.2736 5.2736 5.2777 5.2777 7.9328 7.9328 7.9383 7.9383 k = 0.3072 0.5321 0.2223 ( 11522 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0548 -20.0548 -20.0548 -20.0548 -19.8782 -19.8782 -19.8782 -19.8782 -19.8745 -19.8745 -19.8745 -19.8745 -4.2434 -4.2434 -4.2433 -4.2433 -0.0747 -0.0747 0.0787 0.0787 0.6354 0.6354 0.8453 0.8453 3.5081 3.5081 3.5217 3.5217 5.2971 5.2971 5.3009 5.3009 7.9609 7.9609 7.9666 7.9666 k = 0.3007 0.5207 0.2223 ( 11530 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0548 -20.0548 -20.0548 -20.0548 -19.8782 -19.8782 -19.8782 -19.8782 -19.8745 -19.8745 -19.8745 -19.8745 -4.2558 -4.2558 -4.2556 -4.2556 -0.0767 -0.0767 0.0628 0.0628 0.6938 0.6938 0.8900 0.8900 3.4746 3.4746 3.4880 3.4880 5.3285 5.3285 5.3320 5.3320 7.9958 7.9958 8.0017 8.0017 k = 0.2941 0.5094 0.2223 ( 11530 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0548 -20.0548 -20.0547 -20.0547 -19.8782 -19.8782 -19.8782 -19.8782 -19.8744 -19.8744 -19.8744 -19.8744 -4.2711 -4.2711 -4.2710 -4.2710 -0.0752 -0.0752 0.0522 0.0522 0.7568 0.7568 0.9410 0.9410 3.4339 3.4339 3.4471 3.4471 5.3679 5.3679 5.3710 5.3710 8.0369 8.0369 8.0431 8.0431 k = 0.2876 0.4981 0.2223 ( 11534 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0547 -20.0547 -20.0547 -20.0547 -19.8782 -19.8782 -19.8782 -19.8782 -19.8744 -19.8744 -19.8744 -19.8744 -4.2895 -4.2895 -4.2894 -4.2894 -0.0692 -0.0692 0.0478 0.0478 0.8234 0.8234 0.9974 0.9974 3.3867 3.3867 3.3998 3.3998 5.4151 5.4151 5.4177 5.4177 8.0836 8.0836 8.0901 8.0901 k = 0.2810 0.4868 0.2223 ( 11542 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0547 -20.0547 -20.0547 -20.0547 -19.8781 -19.8781 -19.8781 -19.8781 -19.8744 -19.8744 -19.8744 -19.8744 -4.3109 -4.3109 -4.3108 -4.3108 -0.0579 -0.0579 0.0503 0.0503 0.8930 0.8930 1.0583 1.0583 3.3338 3.3338 3.3467 3.3467 5.4698 5.4698 5.4719 5.4719 8.1352 8.1352 8.1422 8.1422 k = 0.2745 0.4755 0.2223 ( 11536 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0546 -20.0546 -20.0546 -20.0546 -19.8781 -19.8781 -19.8781 -19.8781 -19.8743 -19.8743 -19.8743 -19.8743 -4.3353 -4.3353 -4.3352 -4.3352 -0.0408 -0.0408 0.0599 0.0599 0.9651 0.9651 1.1233 1.1233 3.2760 3.2760 3.2888 3.2888 5.5314 5.5314 5.5331 5.5331 8.1909 8.1909 8.1985 8.1985 k = 0.2680 0.4641 0.2223 ( 11542 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0546 -20.0546 -20.0546 -20.0546 -19.8780 -19.8780 -19.8780 -19.8780 -19.8743 -19.8743 -19.8743 -19.8743 -4.3625 -4.3625 -4.3624 -4.3624 -0.0176 -0.0176 0.0767 0.0767 1.0395 1.0395 1.1917 1.1917 3.2140 3.2140 3.2268 3.2268 5.5996 5.5996 5.6007 5.6007 8.2501 8.2501 8.2582 8.2582 k = 0.2614 0.4528 0.2223 ( 11528 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0545 -20.0545 -20.0545 -20.0545 -19.8780 -19.8780 -19.8779 -19.8779 -19.8742 -19.8742 -19.8742 -19.8742 -4.3924 -4.3924 -4.3923 -4.3923 0.0119 0.0119 0.1008 0.1008 1.1160 1.1160 1.2632 1.2632 3.1488 3.1488 3.1616 3.1616 5.6738 5.6738 5.6744 5.6744 8.3115 8.3115 8.3204 8.3204 k = 0.2549 0.4415 0.2223 ( 11532 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0545 -20.0545 -20.0545 -20.0545 -19.8779 -19.8779 -19.8779 -19.8779 -19.8742 -19.8742 -19.8742 -19.8742 -4.4248 -4.4248 -4.4247 -4.4247 0.0478 0.0478 0.1321 0.1321 1.1944 1.1944 1.3375 1.3375 3.0810 3.0810 3.0939 3.0939 5.7535 5.7535 5.7537 5.7537 8.3740 8.3740 8.3837 8.3837 k = 0.2484 0.4302 0.2223 ( 11532 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0544 -20.0544 -20.0544 -20.0544 -19.8778 -19.8778 -19.8778 -19.8778 -19.8741 -19.8741 -19.8741 -19.8741 -4.4595 -4.4595 -4.4594 -4.4594 0.0901 0.0901 0.1705 0.1705 1.2745 1.2745 1.4143 1.4143 3.0112 3.0112 3.0244 3.0244 5.8381 5.8381 5.8385 5.8385 8.4356 8.4356 8.4463 8.4463 k = 0.2418 0.4189 0.2223 ( 11514 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0543 -20.0543 -20.0543 -20.0543 -19.8777 -19.8777 -19.8777 -19.8777 -19.8740 -19.8740 -19.8740 -19.8740 -4.4963 -4.4963 -4.4962 -4.4962 0.1386 0.1386 0.2158 0.2158 1.3561 1.3561 1.4933 1.4933 2.9402 2.9402 2.9537 2.9537 5.9273 5.9273 5.9281 5.9281 8.4935 8.4935 8.5052 8.5052 k = 0.2353 0.4075 0.2223 ( 11514 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0542 -20.0542 -20.0542 -20.0542 -19.8776 -19.8776 -19.8776 -19.8776 -19.8740 -19.8740 -19.8740 -19.8740 -4.5350 -4.5350 -4.5348 -4.5348 0.1934 0.1934 0.2677 0.2677 1.4391 1.4391 1.5744 1.5744 2.8684 2.8684 2.8825 2.8825 6.0208 6.0208 6.0222 6.0222 8.5438 8.5438 8.5563 8.5563 k = 0.2288 0.3962 0.2223 ( 11526 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0542 -20.0542 -20.0542 -20.0542 -19.8775 -19.8775 -19.8775 -19.8775 -19.8740 -19.8740 -19.8739 -19.8739 -4.5752 -4.5752 -4.5750 -4.5750 0.2541 0.2541 0.3261 0.3261 1.5233 1.5233 1.6572 1.6572 2.7965 2.7965 2.8114 2.8114 6.1184 6.1184 6.1203 6.1203 8.5807 8.5807 8.5932 8.5932 k = 0.2222 0.3849 0.2223 ( 11510 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0541 -20.0541 -20.0540 -20.0540 -19.8773 -19.8773 -19.8773 -19.8773 -19.8739 -19.8739 -19.8739 -19.8739 -4.6167 -4.6167 -4.6166 -4.6166 0.3207 0.3207 0.3905 0.3905 1.6083 1.6083 1.7415 1.7415 2.7249 2.7249 2.7408 2.7408 6.2197 6.2197 6.2222 6.2222 8.5981 8.5981 8.6092 8.6092 k = 0.2157 0.3736 0.2223 ( 11506 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0540 -20.0540 -20.0540 -20.0540 -19.8772 -19.8772 -19.8772 -19.8772 -19.8738 -19.8738 -19.8738 -19.8738 -4.6594 -4.6594 -4.6593 -4.6593 0.3927 0.3927 0.4609 0.4609 1.6939 1.6939 1.8270 1.8270 2.6541 2.6541 2.6715 2.6715 6.3245 6.3245 6.3276 6.3276 8.5931 8.5931 8.6012 8.6012 k = 0.2092 0.3623 0.2223 ( 11510 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0539 -20.0539 -20.0539 -20.0539 -19.8770 -19.8770 -19.8770 -19.8770 -19.8738 -19.8738 -19.8738 -19.8738 -4.7029 -4.7029 -4.7028 -4.7028 0.4701 0.4701 0.5367 0.5367 1.7795 1.7795 1.9132 1.9132 2.5849 2.5849 2.6043 2.6043 6.4325 6.4325 6.4362 6.4362 8.5681 8.5681 8.5723 8.5723 k = 0.2026 0.3509 0.2223 ( 11514 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0538 -20.0538 -20.0538 -20.0538 -19.8769 -19.8769 -19.8769 -19.8769 -19.8738 -19.8738 -19.8738 -19.8738 -4.7470 -4.7470 -4.7469 -4.7469 0.5523 0.5523 0.6178 0.6178 1.8641 1.8641 1.9994 1.9994 2.5182 2.5182 2.5402 2.5402 6.5434 6.5434 6.5478 6.5478 8.5290 8.5290 8.5295 8.5295 k = 0.1961 0.3396 0.2223 ( 11506 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0536 -20.0536 -20.0536 -20.0536 -19.8767 -19.8767 -19.8767 -19.8767 -19.8737 -19.8737 -19.8737 -19.8737 -4.7914 -4.7914 -4.7913 -4.7913 0.6393 0.6393 0.7036 0.7036 1.9460 1.9460 2.0838 2.0838 2.4559 2.4559 2.4813 2.4813 6.6570 6.6570 6.6622 6.6622 8.4785 8.4785 8.4815 8.4815 k = 0.1895 0.3283 0.2223 ( 11508 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0535 -20.0535 -20.0535 -20.0535 -19.8765 -19.8765 -19.8765 -19.8765 -19.8736 -19.8736 -19.8736 -19.8736 -4.8361 -4.8361 -4.8360 -4.8360 0.7304 0.7304 0.7938 0.7938 2.0213 2.0213 2.1608 2.1608 2.4037 2.4037 2.4317 2.4317 6.7730 6.7730 6.7790 6.7790 8.4236 8.4236 8.4296 8.4296 k = 0.1830 0.3170 0.2223 ( 11494 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0534 -20.0534 -20.0534 -20.0534 -19.8763 -19.8763 -19.8763 -19.8763 -19.8736 -19.8736 -19.8736 -19.8736 -4.8806 -4.8806 -4.8806 -4.8806 0.8254 0.8254 0.8879 0.8879 2.0815 2.0815 2.2096 2.2096 2.3828 2.3828 2.4002 2.4002 6.8912 6.8912 6.8981 6.8981 8.3672 8.3672 8.3758 8.3758 k = 0.1765 0.3057 0.2223 ( 11506 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0533 -20.0533 -20.0533 -20.0533 -19.8762 -19.8762 -19.8761 -19.8761 -19.8735 -19.8735 -19.8735 -19.8735 -4.9250 -4.9250 -4.9249 -4.9249 0.9235 0.9235 0.9853 0.9853 2.1115 2.1115 2.2002 2.2002 2.4023 2.4023 2.4234 2.4234 7.0111 7.0111 7.0191 7.0191 8.3106 8.3106 8.3216 8.3216 k = 0.1699 0.2943 0.2223 ( 11506 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0532 -20.0532 -20.0532 -20.0532 -19.8760 -19.8760 -19.8759 -19.8759 -19.8735 -19.8735 -19.8735 -19.8735 -4.9689 -4.9689 -4.9688 -4.9688 1.0241 1.0241 1.0850 1.0850 2.1055 2.1055 2.1591 2.1591 2.4443 2.4443 2.4995 2.4995 7.1324 7.1324 7.1418 7.1418 8.2550 8.2550 8.2682 8.2682 k = 0.1634 0.2830 0.2223 ( 11510 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0531 -20.0531 -20.0531 -20.0531 -19.8758 -19.8758 -19.8758 -19.8758 -19.8735 -19.8735 -19.8735 -19.8735 -5.0122 -5.0122 -5.0121 -5.0121 1.1261 1.1261 1.1859 1.1859 2.0784 2.0784 2.1122 2.1122 2.5124 2.5124 2.5859 2.5859 7.2547 7.2547 7.2657 7.2657 8.2009 8.2009 8.2160 8.2160 k = 0.1569 0.2717 0.2223 ( 11514 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0529 -20.0529 -20.0529 -20.0529 -19.8756 -19.8756 -19.8756 -19.8756 -19.8734 -19.8734 -19.8734 -19.8734 -5.0548 -5.0548 -5.0547 -5.0547 1.2277 1.2277 1.2859 1.2859 2.0457 2.0457 2.0679 2.0679 2.5926 2.5926 2.6758 2.6758 7.3773 7.3773 7.3903 7.3903 8.1488 8.1488 8.1656 8.1656 k = 0.1503 0.2604 0.2223 ( 11502 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0062 -48.0062 -48.0062 -48.0062 -20.0528 -20.0528 -20.0528 -20.0528 -19.8754 -19.8754 -19.8754 -19.8754 -19.8733 -19.8733 -19.8733 -19.8733 -5.0965 -5.0965 -5.0964 -5.0964 1.3260 1.3260 1.3813 1.3813 2.0173 2.0173 2.0309 2.0309 2.6784 2.6784 2.7669 2.7669 7.4996 7.4996 7.5151 7.5151 8.0989 8.0989 8.1173 8.1173 k = 0.1438 0.2491 0.2223 ( 11494 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0527 -20.0527 -20.0527 -20.0527 -19.8752 -19.8752 -19.8752 -19.8752 -19.8733 -19.8733 -19.8733 -19.8733 -5.1372 -5.1372 -5.1371 -5.1371 1.4160 1.4160 1.4661 1.4661 2.0019 2.0019 2.0067 2.0067 2.7667 2.7667 2.8582 2.8582 7.6204 7.6204 7.6391 7.6391 8.0514 8.0514 8.0715 8.0715 k = 0.1373 0.2377 0.2223 ( 11486 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0526 -20.0526 -20.0526 -20.0526 -19.8750 -19.8750 -19.8750 -19.8750 -19.8732 -19.8732 -19.8732 -19.8732 -5.1767 -5.1767 -5.1767 -5.1767 1.4893 1.4893 1.5305 1.5305 2.0038 2.0038 2.0104 2.0104 2.8561 2.8561 2.9492 2.9492 7.7381 7.7381 7.7609 7.7609 8.0068 8.0068 8.0288 8.0288 k = 0.1307 0.2264 0.2223 ( 11490 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0524 -20.0524 -20.0524 -20.0524 -19.8748 -19.8748 -19.8748 -19.8748 -19.8731 -19.8731 -19.8731 -19.8731 -5.2150 -5.2150 -5.2150 -5.2150 1.5365 1.5365 1.5658 1.5658 2.0317 2.0317 2.0519 2.0519 2.9457 2.9457 3.0395 3.0395 7.8491 7.8491 7.8762 7.8762 7.9664 7.9664 7.9922 7.9922 k = 0.1242 0.2151 0.2223 ( 11472 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0523 -20.0523 -20.0523 -20.0523 -19.8746 -19.8746 -19.8746 -19.8746 -19.8731 -19.8731 -19.8731 -19.8731 -5.2520 -5.2520 -5.2519 -5.2519 1.5540 1.5540 1.5724 1.5724 2.0937 2.0937 2.1259 2.1259 3.0349 3.0349 3.1286 3.1286 7.9128 7.9128 7.9303 7.9303 7.9672 7.9672 8.0145 8.0145 k = 0.1176 0.2038 0.2223 ( 11472 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0522 -20.0522 -20.0522 -20.0522 -19.8745 -19.8745 -19.8745 -19.8745 -19.8730 -19.8730 -19.8730 -19.8730 -5.2875 -5.2875 -5.2875 -5.2875 1.5485 1.5485 1.5595 1.5595 2.1830 2.1830 2.2233 2.2233 3.1232 3.1232 3.2163 3.2163 7.8821 7.8821 7.9020 7.9020 8.0502 8.0502 8.1144 8.1144 k = 0.1111 0.1925 0.2223 ( 11456 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0521 -20.0521 -20.0521 -20.0521 -19.8743 -19.8743 -19.8743 -19.8743 -19.8729 -19.8729 -19.8728 -19.8728 -5.3215 -5.3215 -5.3215 -5.3215 1.5292 1.5292 1.5359 1.5359 2.2899 2.2899 2.3350 2.3350 3.2103 3.2103 3.3021 3.3021 7.8478 7.8478 7.8686 7.8686 8.1157 8.1157 8.2106 8.2106 k = 0.1046 0.1811 0.2223 ( 11476 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0520 -20.0520 -20.0520 -20.0520 -19.8742 -19.8742 -19.8742 -19.8742 -19.8728 -19.8728 -19.8728 -19.8728 -5.3539 -5.3539 -5.3539 -5.3539 1.5030 1.5030 1.5072 1.5072 2.4073 2.4073 2.4550 2.4550 3.2958 3.2958 3.3858 3.3858 7.8149 7.8149 7.8361 7.8361 8.1505 8.1505 8.2907 8.2907 k = 0.0980 0.1698 0.2223 ( 11486 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0519 -20.0519 -20.0519 -20.0519 -19.8741 -19.8741 -19.8741 -19.8741 -19.8726 -19.8726 -19.8726 -19.8726 -5.3846 -5.3846 -5.3846 -5.3846 1.4738 1.4738 1.4764 1.4764 2.5309 2.5309 2.5799 2.5799 3.3795 3.3795 3.4671 3.4671 7.7835 7.7835 7.8049 7.8049 8.1583 8.1583 8.3360 8.3360 k = 0.0915 0.1585 0.2223 ( 11486 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0518 -20.0518 -20.0518 -20.0518 -19.8740 -19.8740 -19.8740 -19.8740 -19.8725 -19.8725 -19.8725 -19.8725 -5.4136 -5.4136 -5.4136 -5.4136 1.4436 1.4436 1.4453 1.4453 2.6581 2.6581 2.7074 2.7074 3.4611 3.4611 3.5456 3.5456 7.7534 7.7534 7.7749 7.7749 8.1515 8.1515 8.3271 8.3271 k = 0.0850 0.1472 0.2223 ( 11490 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0517 -20.0517 -20.0517 -20.0517 -19.8740 -19.8740 -19.8740 -19.8740 -19.8724 -19.8724 -19.8724 -19.8724 -5.4408 -5.4408 -5.4408 -5.4408 1.4137 1.4137 1.4148 1.4148 2.7869 2.7869 2.8357 2.8357 3.5404 3.5404 3.6211 3.6211 7.7242 7.7242 7.7455 7.7455 8.1396 8.1396 8.3038 8.3038 k = 0.0784 0.1358 0.2223 ( 11506 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0516 -20.0516 -20.0516 -20.0516 -19.8739 -19.8739 -19.8739 -19.8739 -19.8723 -19.8723 -19.8723 -19.8723 -5.4662 -5.4662 -5.4662 -5.4662 1.3849 1.3849 1.3856 1.3856 2.9158 2.9158 2.9633 2.9633 3.6173 3.6173 3.6933 3.6933 7.6952 7.6952 7.7163 7.7163 8.1271 8.1271 8.2808 8.2808 k = 0.0719 0.1245 0.2223 ( 11518 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0063 -48.0063 -48.0063 -48.0063 -20.0515 -20.0515 -20.0515 -20.0515 -19.8739 -19.8739 -19.8739 -19.8739 -19.8721 -19.8721 -19.8721 -19.8721 -5.4897 -5.4897 -5.4897 -5.4897 1.3576 1.3576 1.3581 1.3581 3.0434 3.0434 3.0889 3.0889 3.6917 3.6917 3.7622 3.7622 7.6657 7.6657 7.6865 7.6865 8.1163 8.1163 8.2603 8.2603 k = 0.0654 0.1132 0.2223 ( 11520 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0514 -20.0514 -20.0514 -20.0514 -19.8739 -19.8739 -19.8739 -19.8739 -19.8720 -19.8720 -19.8720 -19.8720 -5.5113 -5.5113 -5.5113 -5.5113 1.3321 1.3321 1.3324 1.3324 3.1681 3.1681 3.2107 3.2107 3.7636 3.7636 3.8275 3.8275 7.6352 7.6352 7.6554 7.6554 8.1084 8.1084 8.2427 8.2427 k = 0.0588 0.1019 0.2223 ( 11520 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0064 -48.0064 -48.0064 -48.0064 -20.0514 -20.0514 -20.0514 -20.0514 -19.8738 -19.8738 -19.8738 -19.8738 -19.8719 -19.8719 -19.8719 -19.8719 -5.5309 -5.5309 -5.5309 -5.5309 1.3087 1.3087 1.3089 1.3089 3.2884 3.2884 3.3271 3.3271 3.8331 3.8331 3.8895 3.8895 7.6028 7.6028 7.6220 7.6220 8.1037 8.1037 8.2279 8.2279 k = 0.0523 0.0906 0.2223 ( 11532 PWs) bands (ev): -96.2879 -96.2879 -96.2879 -96.2879 -48.0064 -48.0064 -48.0064 -48.0064 -20.0513 -20.0513 -20.0513 -20.0513 -19.8738 -19.8738 -19.8738 -19.8738 -19.8718 -19.8718 -19.8718 -19.8718 -5.5486 -5.5486 -5.5486 -5.5486 1.2874 1.2874 1.2876 1.2876 3.4023 3.4023 3.4360 3.4360 3.9003 3.9003 3.9481 3.9481 7.5680 7.5680 7.5856 7.5856 8.1024 8.1024 8.2156 8.2156 k = 0.0458 0.0792 0.2223 ( 11540 PWs) bands (ev): -96.2879 -96.2879 -96.2879 -96.2879 -48.0064 -48.0064 -48.0064 -48.0064 -20.0513 -20.0513 -20.0513 -20.0513 -19.8738 -19.8738 -19.8738 -19.8738 -19.8717 -19.8717 -19.8717 -19.8717 -5.5642 -5.5642 -5.5642 -5.5642 1.2685 1.2685 1.2686 1.2686 3.5077 3.5077 3.5353 3.5353 3.9654 3.9654 4.0037 4.0037 7.5306 7.5306 7.5458 7.5458 8.1043 8.1043 8.2051 8.2051 k = 0.0392 0.0679 0.2223 ( 11536 PWs) bands (ev): -96.2879 -96.2879 -96.2879 -96.2879 -48.0064 -48.0064 -48.0064 -48.0064 -20.0512 -20.0512 -20.0512 -20.0512 -19.8738 -19.8738 -19.8738 -19.8738 -19.8716 -19.8716 -19.8716 -19.8716 -5.5778 -5.5778 -5.5778 -5.5778 1.2520 1.2520 1.2520 1.2520 3.6022 3.6022 3.6231 3.6231 4.0279 4.0279 4.0564 4.0564 7.4908 7.4908 7.5029 7.5029 8.1087 8.1087 8.1952 8.1952 k = 0.0327 0.0566 0.2223 ( 11528 PWs) bands (ev): -96.2879 -96.2879 -96.2879 -96.2879 -48.0064 -48.0064 -48.0064 -48.0064 -20.0511 -20.0511 -20.0511 -20.0511 -19.8738 -19.8738 -19.8738 -19.8738 -19.8715 -19.8715 -19.8715 -19.8715 -5.5894 -5.5894 -5.5894 -5.5894 1.2379 1.2379 1.2380 1.2380 3.6836 3.6836 3.6977 3.6977 4.0871 4.0871 4.1060 4.1060 7.4496 7.4496 7.4583 7.4583 8.1151 8.1151 8.1843 8.1843 k = 0.0261 0.0453 0.2223 ( 11536 PWs) bands (ev): -96.2879 -96.2879 -96.2879 -96.2879 -48.0064 -48.0064 -48.0064 -48.0064 -20.0511 -20.0511 -20.0511 -20.0511 -19.8738 -19.8738 -19.8738 -19.8738 -19.8714 -19.8714 -19.8714 -19.8714 -5.5988 -5.5988 -5.5988 -5.5988 1.2264 1.2264 1.2264 1.2264 3.7503 3.7503 3.7583 3.7583 4.1411 4.1411 4.1519 4.1519 7.4092 7.4092 7.4144 7.4144 8.1221 8.1221 8.1704 8.1704 k = 0.0196 0.0340 0.2223 ( 11552 PWs) bands (ev): -96.2879 -96.2879 -96.2879 -96.2879 -48.0064 -48.0064 -48.0064 -48.0064 -20.0511 -20.0511 -20.0511 -20.0511 -19.8738 -19.8738 -19.8738 -19.8738 -19.8714 -19.8714 -19.8714 -19.8714 -5.6062 -5.6062 -5.6062 -5.6062 1.2173 1.2173 1.2173 1.2173 3.8013 3.8013 3.8050 3.8050 4.1872 4.1872 4.1921 4.1921 7.3725 7.3725 7.3750 7.3750 8.1281 8.1281 8.1543 8.1543 k = 0.0131 0.0226 0.2223 ( 11552 PWs) bands (ev): -96.2879 -96.2879 -96.2879 -96.2879 -48.0064 -48.0064 -48.0064 -48.0064 -20.0511 -20.0511 -20.0511 -20.0511 -19.8738 -19.8738 -19.8738 -19.8738 -19.8713 -19.8713 -19.8713 -19.8713 -5.6115 -5.6115 -5.6115 -5.6115 1.2109 1.2109 1.2109 1.2109 3.8368 3.8368 3.8379 3.8379 4.2226 4.2226 4.2241 4.2241 7.3427 7.3427 7.3435 7.3435 8.1311 8.1311 8.1403 8.1403 k = 0.0065 0.0113 0.2223 ( 11566 PWs) bands (ev): -96.2879 -96.2879 -96.2879 -96.2879 -48.0064 -48.0064 -48.0064 -48.0064 -20.0511 -20.0511 -20.0511 -20.0511 -19.8738 -19.8738 -19.8738 -19.8738 -19.8713 -19.8713 -19.8713 -19.8713 -5.6146 -5.6146 -5.6146 -5.6146 1.2070 1.2070 1.2070 1.2070 3.8574 3.8574 3.8576 3.8576 4.2448 4.2448 4.2450 4.2450 7.3232 7.3232 7.3233 7.3233 8.1306 8.1306 8.1319 8.1319 k = 0.0000 0.0000 0.2223 ( 11546 PWs) bands (ev): -96.2879 -96.2879 -96.2879 -96.2879 -48.0064 -48.0064 -48.0064 -48.0064 -20.0511 -20.0511 -20.0511 -20.0511 -19.8738 -19.8738 -19.8738 -19.8738 -19.8713 -19.8713 -19.8713 -19.8713 -5.6157 -5.6157 -5.6157 -5.6157 1.2057 1.2057 1.2057 1.2057 3.8642 3.8642 3.8642 3.8642 4.2523 4.2523 4.2523 4.2523 7.3164 7.3164 7.3164 7.3164 8.1294 8.1294 8.1294 8.1294 k = 0.5000 0.2887 0.2223 ( 11508 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0544 -20.0544 -20.0544 -20.0544 -19.8785 -19.8785 -19.8785 -19.8785 -19.8733 -19.8733 -19.8733 -19.8733 -4.4210 -4.4210 -4.4210 -4.4210 -0.4670 -0.4670 -0.4670 -0.4670 2.4834 2.4834 2.4834 2.4834 3.1549 3.1549 3.1549 3.1549 5.2942 5.2942 5.2942 5.2942 6.5375 6.5375 6.5375 6.5375 k = 0.5000 0.2887 0.2092 ( 11504 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0545 -20.0545 -20.0544 -20.0544 -19.8785 -19.8785 -19.8785 -19.8785 -19.8734 -19.8734 -19.8733 -19.8733 -4.4243 -4.4243 -4.4178 -4.4178 -0.4743 -0.4743 -0.4593 -0.4593 2.4749 2.4749 2.4915 2.4915 3.1016 3.1016 3.2075 3.2075 5.2291 5.2291 5.3662 5.3662 6.5170 6.5170 6.5582 6.5582 k = 0.5000 0.2887 0.1962 ( 11502 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0545 -20.0545 -20.0544 -20.0544 -19.8786 -19.8786 -19.8785 -19.8785 -19.8734 -19.8734 -19.8732 -19.8732 -4.4275 -4.4275 -4.4146 -4.4146 -0.4812 -0.4812 -0.4514 -0.4514 2.4663 2.4663 2.4994 2.4994 3.0486 3.0486 3.2584 3.2584 5.1718 5.1718 5.4442 5.4442 6.4967 6.4967 6.5788 6.5788 k = 0.5000 0.2887 0.1831 ( 11504 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0545 -20.0545 -20.0544 -20.0544 -19.8786 -19.8786 -19.8785 -19.8785 -19.8734 -19.8734 -19.8732 -19.8732 -4.4306 -4.4306 -4.4115 -4.4115 -0.4876 -0.4876 -0.4432 -0.4432 2.4573 2.4573 2.5070 2.5070 2.9965 2.9965 3.3067 3.3067 5.1231 5.1231 5.5275 5.5275 6.4770 6.4770 6.5989 6.5989 k = 0.5000 0.2887 0.1700 ( 11516 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0545 -20.0545 -20.0544 -20.0544 -19.8786 -19.8786 -19.8785 -19.8785 -19.8735 -19.8735 -19.8731 -19.8731 -4.4337 -4.4337 -4.4085 -4.4085 -0.4936 -0.4936 -0.4349 -0.4349 2.4481 2.4481 2.5142 2.5142 2.9461 2.9461 3.3514 3.3514 5.0838 5.0838 5.6150 5.6150 6.4580 6.4580 6.6182 6.6182 k = 0.5000 0.2887 0.1569 ( 11512 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0545 -20.0545 -20.0543 -20.0543 -19.8786 -19.8786 -19.8786 -19.8786 -19.8735 -19.8735 -19.8731 -19.8731 -4.4367 -4.4367 -4.4055 -4.4055 -0.4990 -0.4990 -0.4265 -0.4265 2.4387 2.4387 2.5211 2.5211 2.8981 2.8981 3.3917 3.3917 5.0543 5.0543 5.7059 5.7059 6.4400 6.4400 6.6365 6.6365 k = 0.5000 0.2887 0.1439 ( 11508 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0545 -20.0545 -20.0543 -20.0543 -19.8786 -19.8786 -19.8785 -19.8785 -19.8736 -19.8736 -19.8730 -19.8730 -4.4395 -4.4395 -4.4027 -4.4027 -0.5039 -0.5039 -0.4183 -0.4183 2.4290 2.4290 2.5276 2.5276 2.8531 2.8531 3.4267 3.4267 5.0349 5.0349 5.7992 5.7992 6.4230 6.4230 6.6535 6.6535 k = 0.5000 0.2887 0.1308 ( 11514 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0546 -20.0546 -20.0543 -20.0543 -19.8786 -19.8786 -19.8785 -19.8785 -19.8736 -19.8736 -19.8730 -19.8730 -4.4422 -4.4422 -4.4001 -4.4001 -0.5083 -0.5083 -0.4102 -0.4102 2.4191 2.4191 2.5337 2.5337 2.8114 2.8114 3.4560 3.4560 5.0257 5.0257 5.8938 5.8938 6.4072 6.4072 6.6687 6.6687 k = 0.5000 0.2887 0.1177 ( 11530 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0546 -20.0546 -20.0543 -20.0543 -19.8786 -19.8786 -19.8786 -19.8786 -19.8737 -19.8737 -19.8730 -19.8730 -4.4447 -4.4447 -4.3976 -4.3976 -0.5122 -0.5122 -0.4024 -0.4024 2.4091 2.4091 2.5393 2.5393 2.7736 2.7736 3.4795 3.4795 5.0259 5.0259 5.9885 5.9885 6.3929 6.3929 6.6819 6.6819 k = 0.5000 0.2887 0.1046 ( 11516 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0546 -20.0546 -20.0543 -20.0543 -19.8786 -19.8786 -19.8785 -19.8785 -19.8737 -19.8737 -19.8729 -19.8729 -4.4470 -4.4470 -4.3953 -4.3953 -0.5155 -0.5155 -0.3951 -0.3951 2.3990 2.3990 2.5444 2.5444 2.7398 2.7398 3.4974 3.4974 5.0345 5.0345 6.0816 6.0816 6.3803 6.3803 6.6929 6.6929 k = 0.5000 0.2887 0.0915 ( 11518 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0546 -20.0546 -20.0543 -20.0543 -19.8786 -19.8786 -19.8786 -19.8786 -19.8737 -19.8737 -19.8729 -19.8729 -4.4490 -4.4490 -4.3933 -4.3933 -0.5184 -0.5184 -0.3883 -0.3883 2.3890 2.3890 2.5490 2.5490 2.7103 2.7103 3.5103 3.5103 5.0500 5.0500 6.1712 6.1712 6.3700 6.3700 6.7014 6.7014 k = 0.5000 0.2887 0.0785 ( 11526 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0546 -20.0546 -20.0543 -20.0543 -19.8786 -19.8786 -19.8786 -19.8786 -19.8738 -19.8738 -19.8729 -19.8729 -4.4509 -4.4509 -4.3915 -4.3915 -0.5209 -0.5209 -0.3821 -0.3821 2.3793 2.3793 2.5531 2.5531 2.6851 2.6851 3.5190 3.5190 5.0703 5.0703 6.2532 6.2532 6.3643 6.3643 6.7076 6.7076 k = 0.5000 0.2887 0.0654 ( 11518 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0546 -20.0546 -20.0543 -20.0543 -19.8786 -19.8786 -19.8785 -19.8785 -19.8738 -19.8738 -19.8728 -19.8728 -4.4525 -4.4525 -4.3899 -4.3899 -0.5229 -0.5229 -0.3767 -0.3767 2.3702 2.3702 2.5566 2.5566 2.6642 2.6642 3.5242 3.5242 5.0933 5.0933 6.3122 6.3122 6.3765 6.3765 6.7115 6.7115 k = 0.5000 0.2887 0.0523 ( 11528 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0546 -20.0546 -20.0543 -20.0543 -19.8786 -19.8786 -19.8785 -19.8785 -19.8738 -19.8738 -19.8728 -19.8728 -4.4538 -4.4538 -4.3886 -4.3886 -0.5245 -0.5245 -0.3722 -0.3722 2.3622 2.3622 2.5596 2.5596 2.6474 2.6474 3.5271 3.5271 5.1165 5.1165 6.3258 6.3258 6.4263 6.4263 6.7135 6.7135 k = 0.5000 0.2887 0.0392 ( 11520 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0546 -20.0546 -20.0543 -20.0543 -19.8786 -19.8786 -19.8785 -19.8785 -19.8738 -19.8738 -19.8728 -19.8728 -4.4548 -4.4548 -4.3876 -4.3876 -0.5257 -0.5257 -0.3685 -0.3685 2.3554 2.3554 2.5619 2.5619 2.6346 2.6346 3.5284 3.5284 5.1376 5.1376 6.3246 6.3246 6.4807 6.4807 6.7142 6.7142 k = 0.5000 0.2887 0.0262 ( 11516 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0546 -20.0546 -20.0543 -20.0543 -19.8786 -19.8786 -19.8785 -19.8785 -19.8738 -19.8738 -19.8728 -19.8728 -4.4555 -4.4555 -4.3869 -4.3869 -0.5265 -0.5265 -0.3659 -0.3659 2.3504 2.3504 2.5637 2.5637 2.6256 2.6256 3.5287 3.5287 5.1544 5.1544 6.3221 6.3221 6.5236 6.5236 6.7143 6.7143 k = 0.5000 0.2887 0.0131 ( 11516 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0546 -20.0546 -20.0543 -20.0543 -19.8786 -19.8786 -19.8785 -19.8785 -19.8738 -19.8738 -19.8728 -19.8728 -4.4560 -4.4560 -4.3865 -4.3865 -0.5270 -0.5270 -0.3643 -0.3643 2.3472 2.3472 2.5647 2.5647 2.6202 2.6202 3.5288 3.5288 5.1653 5.1653 6.3202 6.3202 6.5506 6.5506 6.7142 6.7142 k = 0.5000 0.2887-0.0000 ( 11516 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0546 -20.0546 -20.0542 -20.0542 -19.8786 -19.8786 -19.8785 -19.8785 -19.8738 -19.8738 -19.8728 -19.8728 -4.4561 -4.4561 -4.3863 -4.3863 -0.5272 -0.5272 -0.3637 -0.3637 2.3461 2.3461 2.5651 2.5651 2.6184 2.6184 3.5287 3.5287 5.1690 5.1690 6.3196 6.3196 6.5597 6.5597 6.7141 6.7141 k = 0.3333 0.5774-0.0000 ( 11511 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0550 -20.0550 -20.0546 -20.0546 -19.8784 -19.8784 -19.8781 -19.8781 -19.8752 -19.8752 -19.8738 -19.8738 -4.2231 -4.2231 -4.2230 -4.2230 -0.0378 -0.0378 0.1677 0.1677 0.4331 0.4331 0.8348 0.8348 3.2944 3.2944 3.2995 3.2995 5.9063 5.9063 5.9142 5.9142 6.9878 6.9878 8.9187 8.9187 k = 0.3333 0.5774 0.0131 ( 11505 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0550 -20.0550 -20.0546 -20.0546 -19.8784 -19.8784 -19.8780 -19.8780 -19.8752 -19.8752 -19.8738 -19.8738 -4.2231 -4.2231 -4.2230 -4.2230 -0.0379 -0.0379 0.1674 0.1674 0.4335 0.4335 0.8342 0.8342 3.2963 3.2963 3.3015 3.3015 5.9002 5.9002 5.9080 5.9080 6.9911 6.9911 8.9284 8.9284 k = 0.3333 0.5774 0.0262 ( 11502 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0550 -20.0550 -20.0546 -20.0546 -19.8784 -19.8784 -19.8780 -19.8780 -19.8752 -19.8752 -19.8738 -19.8738 -4.2231 -4.2231 -4.2230 -4.2230 -0.0385 -0.0385 0.1668 0.1668 0.4349 0.4349 0.8325 0.8325 3.3021 3.3021 3.3074 3.3074 5.8819 5.8819 5.8899 5.8899 7.0012 7.0012 8.9573 8.9573 k = 0.3333 0.5774 0.0392 ( 11520 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0550 -20.0550 -20.0546 -20.0546 -19.8784 -19.8784 -19.8781 -19.8781 -19.8752 -19.8752 -19.8738 -19.8738 -4.2231 -4.2231 -4.2230 -4.2230 -0.0394 -0.0394 0.1657 0.1657 0.4371 0.4371 0.8297 0.8297 3.3115 3.3115 3.3171 3.3171 5.8526 5.8526 5.8606 5.8606 7.0180 7.0180 9.0044 9.0044 k = 0.3333 0.5774 0.0523 ( 11517 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0550 -20.0550 -20.0546 -20.0546 -19.8784 -19.8784 -19.8781 -19.8781 -19.8752 -19.8752 -19.8739 -19.8739 -4.2231 -4.2231 -4.2230 -4.2230 -0.0406 -0.0406 0.1643 0.1643 0.4401 0.4401 0.8259 0.8259 3.3245 3.3245 3.3304 3.3304 5.8136 5.8136 5.8216 5.8216 7.0414 7.0414 9.0682 9.0682 k = 0.3333 0.5774 0.0654 ( 11511 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0550 -20.0550 -20.0546 -20.0546 -19.8784 -19.8784 -19.8781 -19.8781 -19.8752 -19.8752 -19.8739 -19.8739 -4.2230 -4.2230 -4.2229 -4.2229 -0.0420 -0.0420 0.1625 0.1625 0.4438 0.4438 0.8211 0.8211 3.3406 3.3406 3.3471 3.3471 5.7666 5.7666 5.7746 5.7746 7.0713 7.0713 9.1468 9.1468 k = 0.3333 0.5774 0.0785 ( 11517 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0550 -20.0550 -20.0546 -20.0546 -19.8784 -19.8784 -19.8781 -19.8781 -19.8751 -19.8751 -19.8739 -19.8739 -4.2230 -4.2230 -4.2229 -4.2229 -0.0437 -0.0437 0.1605 0.1605 0.4482 0.4482 0.8155 0.8155 3.3597 3.3597 3.3668 3.3668 5.7136 5.7136 5.7214 5.7214 7.1077 7.1077 9.2235 9.2235 k = 0.3333 0.5774 0.0915 ( 11514 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0550 -20.0550 -20.0546 -20.0546 -19.8784 -19.8784 -19.8781 -19.8781 -19.8751 -19.8751 -19.8740 -19.8740 -4.2229 -4.2229 -4.2228 -4.2228 -0.0456 -0.0456 0.1583 0.1583 0.4533 0.4533 0.8091 0.8091 3.3812 3.3812 3.3890 3.3890 5.6564 5.6564 5.6641 5.6641 7.1505 7.1505 9.0899 9.0899 k = 0.3333 0.5774 0.1046 ( 11514 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0550 -20.0550 -20.0546 -20.0546 -19.8784 -19.8784 -19.8781 -19.8781 -19.8751 -19.8751 -19.8740 -19.8740 -4.2229 -4.2229 -4.2228 -4.2228 -0.0475 -0.0475 0.1560 0.1560 0.4587 0.4587 0.8023 0.8023 3.4046 3.4046 3.4131 3.4131 5.5970 5.5970 5.6045 5.6045 7.1996 7.1996 8.9577 8.9577 k = 0.3333 0.5774 0.1177 ( 11520 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0550 -20.0550 -20.0547 -20.0547 -19.8784 -19.8784 -19.8781 -19.8781 -19.8750 -19.8750 -19.8741 -19.8741 -4.2229 -4.2229 -4.2227 -4.2227 -0.0495 -0.0495 0.1537 0.1537 0.4645 0.4645 0.7951 0.7951 3.4293 3.4293 3.4386 3.4386 5.5373 5.5373 5.5445 5.5445 7.2548 7.2548 8.8275 8.8275 k = 0.3333 0.5774 0.1308 ( 11541 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0550 -20.0550 -20.0547 -20.0547 -19.8784 -19.8784 -19.8781 -19.8781 -19.8750 -19.8750 -19.8741 -19.8741 -4.2228 -4.2228 -4.2227 -4.2227 -0.0514 -0.0514 0.1514 0.1514 0.4705 0.4705 0.7878 0.7878 3.4544 3.4544 3.4646 3.4646 5.4791 5.4791 5.4859 5.4859 7.3159 7.3159 8.6996 8.6996 k = 0.3333 0.5774 0.1439 ( 11547 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0550 -20.0550 -20.0547 -20.0547 -19.8784 -19.8784 -19.8782 -19.8782 -19.8749 -19.8749 -19.8742 -19.8742 -4.2228 -4.2228 -4.2226 -4.2226 -0.0532 -0.0532 0.1492 0.1492 0.4764 0.4764 0.7806 0.7806 3.4792 3.4792 3.4902 3.4902 5.4241 5.4241 5.4305 5.4305 7.3829 7.3829 8.5745 8.5745 k = 0.3333 0.5774 0.1569 ( 11541 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0549 -20.0549 -20.0547 -20.0547 -19.8783 -19.8783 -19.8782 -19.8782 -19.8749 -19.8749 -19.8742 -19.8742 -4.2227 -4.2227 -4.2226 -4.2226 -0.0548 -0.0548 0.1473 0.1473 0.4820 0.4820 0.7738 0.7738 3.5027 3.5027 3.5144 3.5144 5.3740 5.3740 5.3800 5.3800 7.4556 7.4556 8.4525 8.4525 k = 0.3333 0.5774 0.1700 ( 11517 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0549 -20.0549 -20.0547 -20.0547 -19.8783 -19.8783 -19.8782 -19.8782 -19.8748 -19.8748 -19.8743 -19.8743 -4.2227 -4.2227 -4.2226 -4.2226 -0.0563 -0.0563 0.1456 0.1456 0.4871 0.4871 0.7676 0.7676 3.5239 3.5239 3.5363 3.5363 5.3304 5.3304 5.3359 5.3359 7.5337 7.5337 8.3338 8.3338 k = 0.3333 0.5774 0.1831 ( 11529 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0549 -20.0549 -20.0548 -20.0548 -19.8783 -19.8783 -19.8782 -19.8782 -19.8748 -19.8748 -19.8743 -19.8743 -4.2227 -4.2227 -4.2225 -4.2225 -0.0574 -0.0574 0.1442 0.1442 0.4914 0.4914 0.7625 0.7625 3.5417 3.5417 3.5548 3.5548 5.2946 5.2946 5.2997 5.2997 7.6172 7.6172 8.2188 8.2188 k = 0.3333 0.5774 0.1962 ( 11517 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0549 -20.0549 -20.0548 -20.0548 -19.8783 -19.8783 -19.8782 -19.8782 -19.8747 -19.8747 -19.8744 -19.8744 -4.2226 -4.2226 -4.2225 -4.2225 -0.0583 -0.0583 0.1432 0.1432 0.4947 0.4947 0.7585 0.7585 3.5552 3.5552 3.5688 3.5688 5.2681 5.2681 5.2729 5.2729 7.7058 7.7058 8.1075 8.1075 k = 0.3333 0.5774 0.2092 ( 11511 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0548 -20.0548 -20.0548 -20.0548 -19.8783 -19.8783 -19.8782 -19.8782 -19.8746 -19.8746 -19.8745 -19.8745 -4.2226 -4.2226 -4.2225 -4.2225 -0.0588 -0.0588 0.1426 0.1426 0.4968 0.4968 0.7561 0.7561 3.5637 3.5637 3.5776 3.5776 5.2517 5.2517 5.2563 5.2563 7.7993 7.7993 8.0004 8.0004 k = 0.3333 0.5774 0.2223 ( 11514 PWs) bands (ev): -96.2878 -96.2878 -96.2878 -96.2878 -48.0061 -48.0061 -48.0061 -48.0061 -20.0548 -20.0548 -20.0548 -20.0548 -19.8782 -19.8782 -19.8782 -19.8782 -19.8745 -19.8745 -19.8745 -19.8745 -4.2226 -4.2226 -4.2225 -4.2225 -0.0590 -0.0590 0.1424 0.1424 0.4975 0.4975 0.7552 0.7552 3.5666 3.5666 3.5805 3.5805 5.2462 5.2462 5.2507 5.2507 7.8950 7.8950 7.9003 7.9003 Writing output data file NaBeSb.save init_run : 0.82s CPU 1.09s WALL ( 1 calls) electrons : 194.82s CPU 197.20s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.08s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 194.80s CPU 197.19s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.02s WALL ( 1 calls) newd : 0.15s CPU 0.30s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.14s WALL ( 302 calls) cegterg : 175.69s CPU 177.30s WALL ( 379 calls) Called by sum_band: Called by *egterg: h_psi : 120.92s CPU 122.19s WALL ( 6169 calls) s_psi : 4.90s CPU 5.09s WALL ( 6169 calls) g_psi : 0.47s CPU 0.49s WALL ( 5488 calls) cdiaghg : 35.60s CPU 36.02s WALL ( 5790 calls) cegterg:over : 9.94s CPU 9.94s WALL ( 5488 calls) cegterg:upda : 10.48s CPU 10.47s WALL ( 5488 calls) cegterg:last : 4.86s CPU 4.82s WALL ( 1042 calls) cdiaghg:chol : 2.23s CPU 2.13s WALL ( 5790 calls) cdiaghg:inve : 1.24s CPU 1.24s WALL ( 5790 calls) cdiaghg:para : 2.13s CPU 2.13s WALL ( 11580 calls) Called by h_psi: h_psi:vloc : 107.93s CPU 109.16s WALL ( 6169 calls) h_psi:vnl : 12.46s CPU 12.51s WALL ( 6169 calls) add_vuspsi : 5.86s CPU 5.85s WALL ( 6169 calls) General routines calbec : 6.57s CPU 6.64s WALL ( 6169 calls) fft : 0.04s CPU 0.04s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 95.77s CPU 96.88s WALL ( 596896 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.30s CPU 0.44s WALL ( 604 calls) Parallel routines fft_scatter : 31.62s CPU 32.45s WALL ( 596919 calls) PWSCF : 3m40.00s CPU 3m54.04s WALL This run was terminated on: 14:27:40 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=