Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:18:35 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 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 149 55 16 9057 2027 336 Max 150 56 17 9060 2065 341 Sum 5383 1993 607 326089 73887 12177 bravais-lattice index = 14 lattice parameter (alat) = 10.4842 a.u. unit-cell volume = 751.1861 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.484226 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.145464 celldm(5)= -0.145464 celldm(6)= -0.709072 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.709072 0.705137 0.000000 ) a(3) = ( -0.145464 -0.352568 0.924411 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.005580 0.540885 ) b(2) = ( 0.000000 1.418165 0.540885 ) b(3) = ( 0.000000 0.000000 1.081770 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 Fe 8.00 55.84500 Fe( 1.00) Be 4.00 9.01220 Be( 1.00) 4 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 117 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2163540), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4327079), wk = 0.0081633 k( 4) = ( 0.0000000 0.2025950 0.0772693), wk = 0.0081633 k( 5) = ( 0.0000000 0.2025950 0.2936232), wk = 0.0081633 k( 6) = ( 0.0000000 0.2025950 0.5099772), wk = 0.0081633 k( 7) = ( 0.0000000 0.2025950 -0.3554387), wk = 0.0081633 k( 8) = ( 0.0000000 0.2025950 -0.1390847), wk = 0.0081633 k( 9) = ( 0.0000000 0.4051900 0.1545386), wk = 0.0081633 k( 10) = ( 0.0000000 0.4051900 0.3708925), wk = 0.0081633 k( 11) = ( 0.0000000 0.4051900 0.5872465), wk = 0.0081633 k( 12) = ( 0.0000000 0.4051900 -0.2781694), wk = 0.0081633 k( 13) = ( 0.0000000 0.4051900 -0.0618154), wk = 0.0081633 k( 14) = ( 0.0000000 0.6077850 0.2318078), wk = 0.0081633 k( 15) = ( 0.0000000 0.6077850 0.4481618), wk = 0.0081633 k( 16) = ( 0.0000000 0.6077850 0.6645158), wk = 0.0081633 k( 17) = ( 0.0000000 0.6077850 -0.2009001), wk = 0.0081633 k( 18) = ( 0.0000000 0.6077850 0.0154539), wk = 0.0081633 k( 19) = ( 0.1428571 0.1436544 0.0772693), wk = 0.0081633 k( 20) = ( 0.1428571 0.1436544 0.2936232), wk = 0.0081633 k( 21) = ( 0.1428571 0.1436544 0.5099772), wk = 0.0081633 k( 22) = ( 0.1428571 0.1436544 -0.3554387), wk = 0.0081633 k( 23) = ( 0.1428571 0.1436544 -0.1390847), wk = 0.0081633 k( 24) = ( 0.1428571 0.3462494 0.1545386), wk = 0.0081633 k( 25) = ( 0.1428571 0.3462494 0.3708925), wk = 0.0081633 k( 26) = ( 0.1428571 0.3462494 0.5872465), wk = 0.0081633 k( 27) = ( 0.1428571 0.3462494 -0.2781694), wk = 0.0081633 k( 28) = ( 0.1428571 0.3462494 -0.0618154), wk = 0.0081633 k( 29) = ( 0.1428571 0.5488444 0.2318078), wk = 0.0081633 k( 30) = ( 0.1428571 0.5488444 0.4481618), wk = 0.0081633 k( 31) = ( 0.1428571 0.5488444 0.6645158), wk = 0.0081633 k( 32) = ( 0.1428571 0.5488444 -0.2009001), wk = 0.0081633 k( 33) = ( 0.1428571 0.5488444 0.0154539), wk = 0.0081633 k( 34) = ( 0.1428571 0.7514394 0.3090771), wk = 0.0081633 k( 35) = ( 0.1428571 0.7514394 0.5254311), wk = 0.0081633 k( 36) = ( 0.1428571 0.7514394 0.7417850), wk = 0.0081633 k( 37) = ( 0.1428571 0.7514394 -0.1236308), wk = 0.0081633 k( 38) = ( 0.1428571 0.7514394 0.0927231), wk = 0.0081633 k( 39) = ( 0.1428571 -0.4641307 -0.1545386), wk = 0.0081633 k( 40) = ( 0.1428571 -0.4641307 0.0618154), wk = 0.0081633 k( 41) = ( 0.1428571 -0.4641307 0.2781694), wk = 0.0081633 k( 42) = ( 0.1428571 -0.4641307 -0.5872465), wk = 0.0081633 k( 43) = ( 0.1428571 -0.4641307 -0.3708925), wk = 0.0081633 k( 44) = ( 0.1428571 -0.2615357 -0.0772693), wk = 0.0081633 k( 45) = ( 0.1428571 -0.2615357 0.1390847), wk = 0.0081633 k( 46) = ( 0.1428571 -0.2615357 0.3554387), wk = 0.0081633 k( 47) = ( 0.1428571 -0.2615357 -0.5099772), wk = 0.0081633 k( 48) = ( 0.1428571 -0.2615357 -0.2936232), wk = 0.0081633 k( 49) = ( 0.1428571 -0.0589407 -0.0000000), wk = 0.0081633 k( 50) = ( 0.1428571 -0.0589407 0.2163540), wk = 0.0163265 k( 51) = ( 0.1428571 -0.0589407 0.4327079), wk = 0.0163265 k( 52) = ( 0.2857143 0.2873087 0.1545386), wk = 0.0081633 k( 53) = ( 0.2857143 0.2873087 0.3708925), wk = 0.0081633 k( 54) = ( 0.2857143 0.2873087 0.5872465), wk = 0.0081633 k( 55) = ( 0.2857143 0.2873087 -0.2781694), wk = 0.0081633 k( 56) = ( 0.2857143 0.2873087 -0.0618154), wk = 0.0081633 k( 57) = ( 0.2857143 0.4899037 0.2318078), wk = 0.0081633 k( 58) = ( 0.2857143 0.4899037 0.4481618), wk = 0.0081633 k( 59) = ( 0.2857143 0.4899037 0.6645158), wk = 0.0081633 k( 60) = ( 0.2857143 0.4899037 -0.2009001), wk = 0.0081633 k( 61) = ( 0.2857143 0.4899037 0.0154539), wk = 0.0081633 k( 62) = ( 0.2857143 0.6924987 0.3090771), wk = 0.0081633 k( 63) = ( 0.2857143 0.6924987 0.5254311), wk = 0.0081633 k( 64) = ( 0.2857143 0.6924987 0.7417850), wk = 0.0081633 k( 65) = ( 0.2857143 0.6924987 -0.1236308), wk = 0.0081633 k( 66) = ( 0.2857143 0.6924987 0.0927231), wk = 0.0081633 k( 67) = ( 0.2857143 0.8950937 0.3863464), wk = 0.0081633 k( 68) = ( 0.2857143 0.8950937 0.6027004), wk = 0.0081633 k( 69) = ( 0.2857143 0.8950937 0.8190543), wk = 0.0081633 k( 70) = ( 0.2857143 0.8950937 -0.0463616), wk = 0.0081633 k( 71) = ( 0.2857143 0.8950937 0.1699924), wk = 0.0081633 k( 72) = ( 0.2857143 -0.3204763 -0.0772693), wk = 0.0081633 k( 73) = ( 0.2857143 -0.3204763 0.1390847), wk = 0.0081633 k( 74) = ( 0.2857143 -0.3204763 0.3554387), wk = 0.0081633 k( 75) = ( 0.2857143 -0.3204763 -0.5099772), wk = 0.0081633 k( 76) = ( 0.2857143 -0.3204763 -0.2936232), wk = 0.0081633 k( 77) = ( 0.2857143 -0.1178813 -0.0000000), wk = 0.0081633 k( 78) = ( 0.2857143 -0.1178813 0.2163540), wk = 0.0163265 k( 79) = ( 0.2857143 -0.1178813 0.4327079), wk = 0.0163265 k( 80) = ( 0.2857143 0.0847137 0.0772693), wk = 0.0081633 k( 81) = ( 0.2857143 0.0847137 0.2936232), wk = 0.0081633 k( 82) = ( 0.2857143 0.0847137 0.5099772), wk = 0.0081633 k( 83) = ( 0.2857143 0.0847137 -0.3554387), wk = 0.0081633 k( 84) = ( 0.2857143 0.0847137 -0.1390847), wk = 0.0081633 k( 85) = ( 0.4285714 0.4309631 0.2318078), wk = 0.0081633 k( 86) = ( 0.4285714 0.4309631 0.4481618), wk = 0.0081633 k( 87) = ( 0.4285714 0.4309631 0.6645158), wk = 0.0081633 k( 88) = ( 0.4285714 0.4309631 -0.2009001), wk = 0.0081633 k( 89) = ( 0.4285714 0.4309631 0.0154539), wk = 0.0081633 k( 90) = ( 0.4285714 0.6335581 0.3090771), wk = 0.0081633 k( 91) = ( 0.4285714 0.6335581 0.5254311), wk = 0.0081633 k( 92) = ( 0.4285714 0.6335581 0.7417850), wk = 0.0081633 k( 93) = ( 0.4285714 0.6335581 -0.1236308), wk = 0.0081633 k( 94) = ( 0.4285714 0.6335581 0.0927231), wk = 0.0081633 k( 95) = ( 0.4285714 0.8361531 0.3863464), wk = 0.0081633 k( 96) = ( 0.4285714 0.8361531 0.6027004), wk = 0.0081633 k( 97) = ( 0.4285714 0.8361531 0.8190543), wk = 0.0081633 k( 98) = ( 0.4285714 0.8361531 -0.0463616), wk = 0.0081633 k( 99) = ( 0.4285714 0.8361531 0.1699924), wk = 0.0081633 k( 100) = ( 0.4285714 1.0387481 0.4636157), wk = 0.0081633 k( 101) = ( 0.4285714 1.0387481 0.6799696), wk = 0.0081633 k( 102) = ( 0.4285714 1.0387481 0.8963236), wk = 0.0081633 k( 103) = ( 0.4285714 1.0387481 0.0309077), wk = 0.0081633 k( 104) = ( 0.4285714 1.0387481 0.2472617), wk = 0.0081633 k( 105) = ( 0.4285714 -0.1768220 -0.0000000), wk = 0.0081633 k( 106) = ( 0.4285714 -0.1768220 0.2163540), wk = 0.0163265 k( 107) = ( 0.4285714 -0.1768220 0.4327079), wk = 0.0163265 k( 108) = ( 0.4285714 0.0257730 0.0772693), wk = 0.0081633 k( 109) = ( 0.4285714 0.0257730 0.2936232), wk = 0.0081633 k( 110) = ( 0.4285714 0.0257730 0.5099772), wk = 0.0081633 k( 111) = ( 0.4285714 0.0257730 -0.3554387), wk = 0.0081633 k( 112) = ( 0.4285714 0.0257730 -0.1390847), wk = 0.0081633 k( 113) = ( 0.4285714 0.2283681 0.1545386), wk = 0.0081633 k( 114) = ( 0.4285714 0.2283681 0.3708925), wk = 0.0081633 k( 115) = ( 0.4285714 0.2283681 0.5872465), wk = 0.0081633 k( 116) = ( 0.4285714 0.2283681 -0.2781694), wk = 0.0081633 k( 117) = ( 0.4285714 0.2283681 -0.0618154), wk = 0.0081633 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0081633 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0081633 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0081633 k( 7) = ( 0.0000000 0.1428571 -0.4000000), wk = 0.0081633 k( 8) = ( 0.0000000 0.1428571 -0.2000000), wk = 0.0081633 k( 9) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0081633 k( 10) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0081633 k( 11) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0081633 k( 12) = ( 0.0000000 0.2857143 -0.4000000), wk = 0.0081633 k( 13) = ( 0.0000000 0.2857143 -0.2000000), wk = 0.0081633 k( 14) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0081633 k( 15) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0081633 k( 16) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0081633 k( 17) = ( 0.0000000 0.4285714 -0.4000000), wk = 0.0081633 k( 18) = ( 0.0000000 0.4285714 -0.2000000), wk = 0.0081633 k( 19) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0081633 k( 20) = ( 0.1428571 -0.0000000 0.2000000), wk = 0.0081633 k( 21) = ( 0.1428571 -0.0000000 0.4000000), wk = 0.0081633 k( 22) = ( 0.1428571 -0.0000000 -0.4000000), wk = 0.0081633 k( 23) = ( 0.1428571 -0.0000000 -0.2000000), wk = 0.0081633 k( 24) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0081633 k( 25) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0081633 k( 26) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0081633 k( 27) = ( 0.1428571 0.1428571 -0.4000000), wk = 0.0081633 k( 28) = ( 0.1428571 0.1428571 -0.2000000), wk = 0.0081633 k( 29) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0081633 k( 30) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0081633 k( 31) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0081633 k( 32) = ( 0.1428571 0.2857143 -0.4000000), wk = 0.0081633 k( 33) = ( 0.1428571 0.2857143 -0.2000000), wk = 0.0081633 k( 34) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0081633 k( 35) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0081633 k( 36) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0081633 k( 37) = ( 0.1428571 0.4285714 -0.4000000), wk = 0.0081633 k( 38) = ( 0.1428571 0.4285714 -0.2000000), wk = 0.0081633 k( 39) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0081633 k( 40) = ( 0.1428571 -0.4285714 0.2000000), wk = 0.0081633 k( 41) = ( 0.1428571 -0.4285714 0.4000000), wk = 0.0081633 k( 42) = ( 0.1428571 -0.4285714 -0.4000000), wk = 0.0081633 k( 43) = ( 0.1428571 -0.4285714 -0.2000000), wk = 0.0081633 k( 44) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0081633 k( 45) = ( 0.1428571 -0.2857143 0.2000000), wk = 0.0081633 k( 46) = ( 0.1428571 -0.2857143 0.4000000), wk = 0.0081633 k( 47) = ( 0.1428571 -0.2857143 -0.4000000), wk = 0.0081633 k( 48) = ( 0.1428571 -0.2857143 -0.2000000), wk = 0.0081633 k( 49) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0081633 k( 50) = ( 0.1428571 -0.1428571 0.2000000), wk = 0.0163265 k( 51) = ( 0.1428571 -0.1428571 0.4000000), wk = 0.0163265 k( 52) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0081633 k( 53) = ( 0.2857143 -0.0000000 0.2000000), wk = 0.0081633 k( 54) = ( 0.2857143 -0.0000000 0.4000000), wk = 0.0081633 k( 55) = ( 0.2857143 -0.0000000 -0.4000000), wk = 0.0081633 k( 56) = ( 0.2857143 -0.0000000 -0.2000000), wk = 0.0081633 k( 57) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0081633 k( 58) = ( 0.2857143 0.1428571 0.2000000), wk = 0.0081633 k( 59) = ( 0.2857143 0.1428571 0.4000000), wk = 0.0081633 k( 60) = ( 0.2857143 0.1428571 -0.4000000), wk = 0.0081633 k( 61) = ( 0.2857143 0.1428571 -0.2000000), wk = 0.0081633 k( 62) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0081633 k( 63) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0081633 k( 64) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0081633 k( 65) = ( 0.2857143 0.2857143 -0.4000000), wk = 0.0081633 k( 66) = ( 0.2857143 0.2857143 -0.2000000), wk = 0.0081633 k( 67) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0081633 k( 68) = ( 0.2857143 0.4285714 0.2000000), wk = 0.0081633 k( 69) = ( 0.2857143 0.4285714 0.4000000), wk = 0.0081633 k( 70) = ( 0.2857143 0.4285714 -0.4000000), wk = 0.0081633 k( 71) = ( 0.2857143 0.4285714 -0.2000000), wk = 0.0081633 k( 72) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0081633 k( 73) = ( 0.2857143 -0.4285714 0.2000000), wk = 0.0081633 k( 74) = ( 0.2857143 -0.4285714 0.4000000), wk = 0.0081633 k( 75) = ( 0.2857143 -0.4285714 -0.4000000), wk = 0.0081633 k( 76) = ( 0.2857143 -0.4285714 -0.2000000), wk = 0.0081633 k( 77) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0081633 k( 78) = ( 0.2857143 -0.2857143 0.2000000), wk = 0.0163265 k( 79) = ( 0.2857143 -0.2857143 0.4000000), wk = 0.0163265 k( 80) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0081633 k( 81) = ( 0.2857143 -0.1428571 0.2000000), wk = 0.0081633 k( 82) = ( 0.2857143 -0.1428571 0.4000000), wk = 0.0081633 k( 83) = ( 0.2857143 -0.1428571 -0.4000000), wk = 0.0081633 k( 84) = ( 0.2857143 -0.1428571 -0.2000000), wk = 0.0081633 k( 85) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0081633 k( 86) = ( 0.4285714 0.0000000 0.2000000), wk = 0.0081633 k( 87) = ( 0.4285714 0.0000000 0.4000000), wk = 0.0081633 k( 88) = ( 0.4285714 0.0000000 -0.4000000), wk = 0.0081633 k( 89) = ( 0.4285714 0.0000000 -0.2000000), wk = 0.0081633 k( 90) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0081633 k( 91) = ( 0.4285714 0.1428571 0.2000000), wk = 0.0081633 k( 92) = ( 0.4285714 0.1428571 0.4000000), wk = 0.0081633 k( 93) = ( 0.4285714 0.1428571 -0.4000000), wk = 0.0081633 k( 94) = ( 0.4285714 0.1428571 -0.2000000), wk = 0.0081633 k( 95) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0081633 k( 96) = ( 0.4285714 0.2857143 0.2000000), wk = 0.0081633 k( 97) = ( 0.4285714 0.2857143 0.4000000), wk = 0.0081633 k( 98) = ( 0.4285714 0.2857143 -0.4000000), wk = 0.0081633 k( 99) = ( 0.4285714 0.2857143 -0.2000000), wk = 0.0081633 k( 100) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0081633 k( 101) = ( 0.4285714 0.4285714 0.2000000), wk = 0.0081633 k( 102) = ( 0.4285714 0.4285714 0.4000000), wk = 0.0081633 k( 103) = ( 0.4285714 0.4285714 -0.4000000), wk = 0.0081633 k( 104) = ( 0.4285714 0.4285714 -0.2000000), wk = 0.0081633 k( 105) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0081633 k( 106) = ( 0.4285714 -0.4285714 0.2000000), wk = 0.0163265 k( 107) = ( 0.4285714 -0.4285714 0.4000000), wk = 0.0163265 k( 108) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0081633 k( 109) = ( 0.4285714 -0.2857143 0.2000000), wk = 0.0081633 k( 110) = ( 0.4285714 -0.2857143 0.4000000), wk = 0.0081633 k( 111) = ( 0.4285714 -0.2857143 -0.4000000), wk = 0.0081633 k( 112) = ( 0.4285714 -0.2857143 -0.2000000), wk = 0.0081633 k( 113) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0081633 k( 114) = ( 0.4285714 -0.1428571 0.2000000), wk = 0.0081633 k( 115) = ( 0.4285714 -0.1428571 0.4000000), wk = 0.0081633 k( 116) = ( 0.4285714 -0.1428571 -0.4000000), wk = 0.0081633 k( 117) = ( 0.4285714 -0.1428571 -0.2000000), wk = 0.0081633 Dense grid: 326089 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 73887 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 522, 68) NL pseudopotentials 0.80 Mb ( 261, 202) Each V/rho on FFT grid 0.46 Mb ( 30000) Each G-vector array 0.07 Mb ( 9059) G-vector shells 0.03 Mb ( 4050) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.17 Mb ( 522, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.42 Mb ( 202, 2, 68) Arrays for rho mixing 3.66 Mb ( 30000, 8) Initial potential from superposition of free atoms starting charge 55.99761, renormalised to 56.00000 Starting wfc are 138 randomized atomic wfcs total cpu time spent up to now is 21.1 secs per-process dynamical memory: 109.9 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 55.3 secs total energy = -410.40548010 Ry Harris-Foulkes estimate = -414.78388144 Ry estimated scf accuracy < 5.03464527 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-03, avg # of iterations = 3.0 total cpu time spent up to now is 92.7 secs total energy = -412.81402715 Ry Harris-Foulkes estimate = -427.32117507 Ry estimated scf accuracy < 48.71015459 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-03, avg # of iterations = 3.1 total cpu time spent up to now is 127.6 secs total energy = -414.49313876 Ry Harris-Foulkes estimate = -415.66461535 Ry estimated scf accuracy < 10.04587223 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-03, avg # of iterations = 1.0 total cpu time spent up to now is 153.3 secs total energy = -414.37788554 Ry Harris-Foulkes estimate = -414.71253549 Ry estimated scf accuracy < 2.71139313 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-03, avg # of iterations = 1.3 total cpu time spent up to now is 179.6 secs total energy = -414.52175496 Ry Harris-Foulkes estimate = -414.56596354 Ry estimated scf accuracy < 0.15282053 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-04, avg # of iterations = 5.1 total cpu time spent up to now is 216.7 secs total energy = -414.52596190 Ry Harris-Foulkes estimate = -414.61757356 Ry estimated scf accuracy < 0.93391686 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-04, avg # of iterations = 2.0 total cpu time spent up to now is 244.3 secs total energy = -414.57085973 Ry Harris-Foulkes estimate = -414.57082408 Ry estimated scf accuracy < 0.00535061 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-06, avg # of iterations = 5.6 total cpu time spent up to now is 286.1 secs total energy = -414.57090068 Ry Harris-Foulkes estimate = -414.57170791 Ry estimated scf accuracy < 0.01015481 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-06, avg # of iterations = 1.0 total cpu time spent up to now is 311.8 secs total energy = -414.57129355 Ry Harris-Foulkes estimate = -414.57129809 Ry estimated scf accuracy < 0.00001516 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-08, avg # of iterations = 4.8 total cpu time spent up to now is 354.8 secs total energy = -414.57124566 Ry Harris-Foulkes estimate = -414.57133208 Ry estimated scf accuracy < 0.00063423 Ry iteration # 11 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-08, avg # of iterations = 3.8 total cpu time spent up to now is 391.0 secs total energy = -414.57130454 Ry Harris-Foulkes estimate = -414.57132453 Ry estimated scf accuracy < 0.00043253 Ry iteration # 12 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-08, avg # of iterations = 2.0 total cpu time spent up to now is 418.5 secs total energy = -414.57130510 Ry Harris-Foulkes estimate = -414.57131009 Ry estimated scf accuracy < 0.00007618 Ry iteration # 13 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-08, avg # of iterations = 1.0 total cpu time spent up to now is 444.1 secs total energy = -414.57130674 Ry Harris-Foulkes estimate = -414.57130698 Ry estimated scf accuracy < 0.00000371 Ry iteration # 14 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-09, avg # of iterations = 1.7 total cpu time spent up to now is 470.8 secs total energy = -414.57130688 Ry Harris-Foulkes estimate = -414.57130689 Ry estimated scf accuracy < 0.00000017 Ry iteration # 15 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-10, avg # of iterations = 4.3 total cpu time spent up to now is 505.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9243 PWs) bands (ev): -91.8323 -91.8323 -91.8292 -91.8292 -91.8187 -91.8187 -91.8187 -91.8187 -91.3952 -91.3952 -91.3900 -91.3900 -91.3900 -91.3900 -91.3864 -91.3864 -91.2527 -91.2527 -91.2508 -91.2508 -91.2375 -91.2375 -91.2370 -91.2370 -2.3136 -2.3136 1.4009 1.4009 1.9834 1.9834 1.9874 1.9874 2.4826 2.4826 4.5280 4.5280 4.6498 4.6498 4.6503 4.6503 5.4404 5.4404 5.4530 5.4530 5.8204 5.8204 5.8407 5.8407 6.0717 6.0717 6.1276 6.1276 6.6504 6.6504 7.3732 7.3732 7.8010 7.8010 8.8567 8.8567 8.8991 8.8991 9.8463 9.8463 11.1968 11.1968 11.6815 11.6815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2164 ( 9228 PWs) bands (ev): -91.8323 -91.8323 -91.8292 -91.8292 -91.8187 -91.8187 -91.8187 -91.8187 -91.3950 -91.3950 -91.3902 -91.3902 -91.3900 -91.3900 -91.3864 -91.3864 -91.2526 -91.2526 -91.2510 -91.2510 -91.2375 -91.2375 -91.2370 -91.2370 -2.1475 -2.1475 0.4224 0.4224 2.0349 2.0349 2.1039 2.1039 3.8061 3.8061 4.2049 4.2049 4.2071 4.2071 4.2820 4.2820 5.1086 5.1086 5.1981 5.1981 5.7448 5.7448 6.3336 6.3336 6.5039 6.5039 6.5870 6.5870 6.7354 6.7354 7.5651 7.5651 7.8734 7.8734 8.7470 8.7470 9.3696 9.3696 10.2020 10.2020 11.4682 11.4682 11.9920 11.9920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4327 ( 9228 PWs) bands (ev): -91.8322 -91.8322 -91.8292 -91.8292 -91.8187 -91.8187 -91.8187 -91.8187 -91.3945 -91.3945 -91.3907 -91.3907 -91.3900 -91.3900 -91.3864 -91.3864 -91.2521 -91.2521 -91.2514 -91.2514 -91.2375 -91.2375 -91.2370 -91.2370 -1.6787 -1.6787 -0.6785 -0.6785 2.3942 2.3942 2.4801 2.4801 3.3913 3.3913 3.5200 3.5200 4.0264 4.0264 4.6553 4.6553 5.0951 5.0951 5.6115 5.6115 5.6548 5.6548 6.5192 6.5192 6.8650 6.8650 7.1603 7.1603 7.2604 7.2604 7.7924 7.7924 8.0570 8.0570 8.3004 8.3004 9.9357 9.9357 10.4516 10.4516 11.6149 11.6149 11.9479 11.9479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2026 0.0773 ( 9240 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3951 -91.3951 -91.3900 -91.3900 -91.3900 -91.3900 -91.3864 -91.3864 -91.2519 -91.2519 -91.2502 -91.2502 -91.2382 -91.2382 -91.2377 -91.2377 -2.1424 -2.1424 1.2307 1.2307 1.7172 1.7172 2.4269 2.4269 3.0360 3.0360 3.4900 3.4900 3.9857 3.9857 4.1823 4.1823 4.9125 4.9125 5.3292 5.3292 5.4979 5.4979 6.3290 6.3290 6.6183 6.6183 6.6521 6.6521 6.9712 6.9712 7.7737 7.7737 8.2872 8.2872 9.1906 9.1906 9.2286 9.2286 9.9657 9.9657 11.4300 11.4300 11.6876 11.6876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2026 0.2936 ( 9238 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3947 -91.3947 -91.3904 -91.3904 -91.3900 -91.3900 -91.3864 -91.3864 -91.2517 -91.2517 -91.2504 -91.2504 -91.2382 -91.2382 -91.2377 -91.2377 -1.8610 -1.8610 0.1342 0.1342 1.7624 1.7624 2.7917 2.7917 2.9908 2.9908 3.6772 3.6772 3.8615 3.8615 4.6357 4.6357 4.7932 4.7932 5.0712 5.0712 5.9984 5.9984 6.4880 6.4880 6.5815 6.5815 6.8011 6.8011 7.1697 7.1697 7.8731 7.8731 8.5934 8.5934 8.7344 8.7344 9.5839 9.5839 10.3945 10.3945 11.5428 11.5428 11.7898 11.7898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2026 0.5100 ( 9247 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3944 -91.3944 -91.3908 -91.3908 -91.3900 -91.3900 -91.3864 -91.3864 -91.2513 -91.2513 -91.2508 -91.2508 -91.2382 -91.2382 -91.2377 -91.2377 -1.3617 -1.3617 -0.7739 -0.7739 2.1317 2.1317 2.6074 2.6074 3.1358 3.1358 3.2749 3.2749 3.5319 3.5319 4.2655 4.2655 5.6113 5.6113 6.0665 6.0665 6.2719 6.2719 6.4359 6.4359 6.6453 6.6453 6.9494 6.9494 7.0960 7.0960 7.7787 7.7787 8.1394 8.1394 8.8729 8.8729 9.7406 9.7406 10.2075 10.2075 11.9703 11.9703 12.1207 12.1207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6212 0.6212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2026-0.3554 ( 9237 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3946 -91.3946 -91.3905 -91.3905 -91.3900 -91.3900 -91.3864 -91.3864 -91.2515 -91.2515 -91.2505 -91.2505 -91.2382 -91.2382 -91.2377 -91.2377 -1.7250 -1.7250 -0.1817 -0.1817 1.8702 1.8702 2.8068 2.8068 2.9596 2.9596 3.5645 3.5645 3.6972 3.6972 4.5577 4.5577 5.1401 5.1401 5.2905 5.2905 6.1331 6.1331 6.4472 6.4472 6.5868 6.5868 6.8726 6.8726 7.2050 7.2050 7.8601 7.8601 8.5053 8.5053 8.7280 8.7280 9.7153 9.7153 10.3287 10.3287 11.6281 11.6281 11.8572 11.8572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2026-0.1391 ( 9231 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3950 -91.3950 -91.3901 -91.3901 -91.3900 -91.3900 -91.3864 -91.3864 -91.2519 -91.2519 -91.2502 -91.2502 -91.2382 -91.2382 -91.2377 -91.2377 -2.0949 -2.0949 0.9822 0.9822 1.6206 1.6206 2.5787 2.5787 3.2357 3.2357 3.4584 3.4584 3.9700 3.9700 4.3082 4.3082 4.6901 4.6901 5.2738 5.2738 5.6112 5.6112 6.4382 6.4382 6.5935 6.5935 6.6396 6.6396 7.0367 7.0367 7.8045 7.8045 8.3479 8.3479 9.1237 9.1237 9.2792 9.2792 10.0875 10.0875 11.5089 11.5089 11.6364 11.6364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4052 0.1545 ( 9247 PWs) bands (ev): -91.8317 -91.8317 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3947 -91.3947 -91.3902 -91.3902 -91.3902 -91.3902 -91.3864 -91.3864 -91.2497 -91.2497 -91.2484 -91.2484 -91.2402 -91.2402 -91.2397 -91.2397 -1.6312 -1.6312 1.1705 1.1705 1.5270 1.5270 1.9347 1.9347 2.7101 2.7101 3.3135 3.3135 3.6457 3.6457 4.0700 4.0700 4.4566 4.4566 4.8387 4.8387 5.6281 5.6281 6.4493 6.4493 6.9861 6.9861 7.2696 7.2696 7.4744 7.4744 7.6897 7.6897 9.1194 9.1194 9.4216 9.4216 9.7688 9.7688 10.4907 10.4907 10.8632 10.8632 11.6470 11.6470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4052 0.3709 ( 9248 PWs) bands (ev): -91.8317 -91.8317 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3944 -91.3944 -91.3905 -91.3905 -91.3902 -91.3902 -91.3864 -91.3864 -91.2494 -91.2494 -91.2486 -91.2486 -91.2402 -91.2402 -91.2397 -91.2397 -1.2452 -1.2452 0.1752 0.1752 1.3817 1.3817 1.8193 1.8193 2.6569 2.6569 3.3664 3.3664 3.9412 3.9412 4.3506 4.3506 5.2230 5.2230 5.4192 5.4192 5.8032 5.8032 6.2192 6.2192 6.6663 6.6663 7.2796 7.2796 7.4279 7.4279 7.7529 7.7529 8.4318 8.4318 9.5989 9.5989 9.7147 9.7147 10.1491 10.1491 11.4738 11.4738 11.9480 11.9480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4052 0.5872 ( 9246 PWs) bands (ev): -91.8317 -91.8317 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3943 -91.3943 -91.3906 -91.3906 -91.3902 -91.3902 -91.3864 -91.3864 -91.2493 -91.2493 -91.2488 -91.2488 -91.2402 -91.2402 -91.2397 -91.2397 -0.9523 -0.9523 -0.2939 -0.2939 1.3125 1.3125 1.9866 1.9866 2.5873 2.5873 3.0224 3.0224 4.1635 4.1635 4.8377 4.8377 5.1076 5.1076 5.5557 5.5557 6.0033 6.0033 6.2509 6.2509 6.6855 6.6855 7.1322 7.1322 7.2770 7.2770 7.8174 7.8174 8.3081 8.3081 9.5660 9.5660 9.7085 9.7085 9.9804 9.9804 11.5074 11.5074 12.1950 12.1950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4052-0.2782 ( 9242 PWs) bands (ev): -91.8317 -91.8317 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3946 -91.3946 -91.3904 -91.3904 -91.3902 -91.3902 -91.3864 -91.3864 -91.2496 -91.2496 -91.2485 -91.2485 -91.2402 -91.2402 -91.2397 -91.2397 -1.4460 -1.4460 0.6286 0.6286 1.4429 1.4429 1.7484 1.7484 2.7292 2.7292 3.6316 3.6316 3.7775 3.7775 4.0301 4.0301 4.8372 4.8372 5.3415 5.3415 5.4928 5.4928 6.4812 6.4812 6.7145 6.7145 7.2936 7.2936 7.5107 7.5107 7.7284 7.7284 8.6816 8.6816 9.5227 9.5227 9.6830 9.6830 10.4471 10.4471 11.0978 11.0978 11.8571 11.8571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4052-0.0618 ( 9245 PWs) bands (ev): -91.8317 -91.8317 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3948 -91.3948 -91.3902 -91.3902 -91.3901 -91.3901 -91.3864 -91.3864 -91.2497 -91.2497 -91.2484 -91.2484 -91.2402 -91.2402 -91.2397 -91.2397 -1.7017 -1.7017 1.2394 1.2394 1.8599 1.8599 2.2484 2.2484 2.5252 2.5252 2.9995 2.9995 3.4323 3.4323 3.9003 3.9003 4.5891 4.5891 4.8977 4.8977 5.4369 5.4369 6.4613 6.4613 7.1273 7.1273 7.2613 7.2613 7.4056 7.4056 7.6599 7.6599 9.1702 9.1702 9.5614 9.5614 9.9208 9.9208 10.3312 10.3312 10.8347 10.8347 11.4692 11.4692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6078 0.2318 ( 9242 PWs) bands (ev): -91.8311 -91.8311 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3944 -91.3944 -91.3904 -91.3904 -91.3903 -91.3903 -91.3864 -91.3864 -91.2466 -91.2466 -91.2457 -91.2457 -91.2432 -91.2432 -91.2426 -91.2426 -0.7895 -0.7895 0.3588 0.3588 1.3402 1.3402 1.9016 1.9016 2.0698 2.0698 2.5288 2.5288 4.1738 4.1738 4.2430 4.2430 4.7770 4.7770 5.4851 5.4851 5.9085 5.9085 6.2698 6.2698 6.3220 6.3220 7.3696 7.3696 7.6968 7.6968 7.7875 7.7875 8.2938 8.2938 9.1122 9.1122 10.2250 10.2250 10.3503 10.3503 11.7633 11.7633 12.2644 12.2644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6078 0.4482 ( 9226 PWs) bands (ev): -91.8310 -91.8310 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3943 -91.3943 -91.3905 -91.3905 -91.3904 -91.3904 -91.3864 -91.3864 -91.2464 -91.2464 -91.2459 -91.2459 -91.2432 -91.2432 -91.2426 -91.2426 -0.3287 -0.3287 0.0710 0.0710 0.5687 0.5687 1.9110 1.9110 2.0722 2.0722 3.2897 3.2897 3.5979 3.5979 4.8170 4.8170 5.1439 5.1439 5.4343 5.4343 5.8029 5.8029 6.0972 6.0972 6.4652 6.4652 7.2689 7.2689 7.4352 7.4352 7.7708 7.7708 8.3651 8.3651 9.2937 9.2937 9.6484 9.6484 10.9540 10.9540 11.6380 11.6380 12.6023 12.6023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6078 0.6645 ( 9237 PWs) bands (ev): -91.8311 -91.8311 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3943 -91.3943 -91.3905 -91.3905 -91.3904 -91.3904 -91.3864 -91.3864 -91.2464 -91.2464 -91.2459 -91.2459 -91.2432 -91.2432 -91.2426 -91.2426 -0.4028 -0.4028 0.0942 0.0942 0.6809 0.6809 1.9152 1.9152 2.0425 2.0425 3.3430 3.3430 3.4468 3.4468 5.0042 5.0042 5.0565 5.0565 5.3433 5.3433 5.8463 5.8463 6.1426 6.1426 6.3840 6.3840 7.2976 7.2976 7.4680 7.4680 7.7686 7.7686 8.3461 8.3461 9.2364 9.2364 9.7035 9.7035 10.9011 10.9011 11.6976 11.6976 12.4870 12.4870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6078-0.2009 ( 9240 PWs) bands (ev): -91.8311 -91.8311 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3944 -91.3944 -91.3904 -91.3904 -91.3903 -91.3903 -91.3864 -91.3864 -91.2466 -91.2466 -91.2457 -91.2457 -91.2432 -91.2432 -91.2426 -91.2426 -0.8351 -0.8351 0.4222 0.4222 1.3677 1.3677 1.9781 1.9781 2.0276 2.0276 2.5064 2.5064 4.1095 4.1095 4.3320 4.3320 4.6300 4.6300 5.3825 5.3825 5.9252 5.9252 6.2937 6.2937 6.4170 6.4170 7.3703 7.3703 7.7004 7.7004 7.7810 7.7810 8.2925 8.2925 9.1762 9.1762 10.1914 10.1914 10.4238 10.4238 11.7221 11.7221 12.2684 12.2684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6078 0.0155 ( 9234 PWs) bands (ev): -91.8311 -91.8311 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3945 -91.3945 -91.3904 -91.3904 -91.3903 -91.3903 -91.3864 -91.3864 -91.2466 -91.2466 -91.2456 -91.2456 -91.2431 -91.2431 -91.2426 -91.2426 -0.9732 -0.9732 0.8014 0.8014 1.1970 1.1970 1.6300 1.6300 2.4658 2.4658 3.1681 3.1681 3.5000 3.5000 3.6452 3.6452 5.1322 5.1322 5.2768 5.2768 5.4339 5.4339 6.3230 6.3230 6.8900 6.8900 7.4259 7.4259 7.5315 7.5315 7.7323 7.7323 8.3013 8.3013 9.7851 9.7851 9.9037 9.9037 10.9987 10.9987 11.3941 11.3941 11.9732 11.9732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1437 0.0773 ( 9240 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3951 -91.3951 -91.3900 -91.3900 -91.3900 -91.3900 -91.3864 -91.3864 -91.2519 -91.2519 -91.2502 -91.2502 -91.2382 -91.2382 -91.2377 -91.2377 -2.1424 -2.1424 1.2307 1.2307 1.7172 1.7172 2.4269 2.4269 3.0360 3.0360 3.4900 3.4900 3.9857 3.9857 4.1823 4.1823 4.9125 4.9125 5.3292 5.3292 5.4979 5.4979 6.3290 6.3290 6.6183 6.6183 6.6521 6.6521 6.9712 6.9712 7.7737 7.7737 8.2872 8.2872 9.1906 9.1906 9.2286 9.2286 9.9657 9.9657 11.4300 11.4300 11.6876 11.6876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1437 0.2936 ( 9238 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3947 -91.3947 -91.3904 -91.3904 -91.3900 -91.3900 -91.3864 -91.3864 -91.2517 -91.2517 -91.2504 -91.2504 -91.2382 -91.2382 -91.2377 -91.2377 -1.8610 -1.8610 0.1342 0.1342 1.7624 1.7624 2.7917 2.7917 2.9908 2.9908 3.6772 3.6772 3.8615 3.8615 4.6357 4.6357 4.7932 4.7932 5.0712 5.0712 5.9984 5.9984 6.4880 6.4880 6.5815 6.5815 6.8011 6.8011 7.1697 7.1697 7.8731 7.8731 8.5934 8.5934 8.7344 8.7344 9.5839 9.5839 10.3945 10.3945 11.5428 11.5428 11.7898 11.7898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1437 0.5100 ( 9247 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3944 -91.3944 -91.3908 -91.3908 -91.3900 -91.3900 -91.3864 -91.3864 -91.2513 -91.2513 -91.2508 -91.2508 -91.2382 -91.2382 -91.2377 -91.2377 -1.3617 -1.3617 -0.7739 -0.7739 2.1317 2.1317 2.6074 2.6074 3.1358 3.1358 3.2749 3.2749 3.5319 3.5319 4.2655 4.2655 5.6113 5.6113 6.0665 6.0665 6.2719 6.2719 6.4359 6.4359 6.6453 6.6453 6.9494 6.9494 7.0960 7.0960 7.7787 7.7787 8.1394 8.1394 8.8729 8.8729 9.7406 9.7406 10.2075 10.2075 11.9703 11.9703 12.1207 12.1207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6212 0.6212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1437-0.3554 ( 9237 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3946 -91.3946 -91.3905 -91.3905 -91.3900 -91.3900 -91.3864 -91.3864 -91.2515 -91.2515 -91.2505 -91.2505 -91.2382 -91.2382 -91.2377 -91.2377 -1.7250 -1.7250 -0.1817 -0.1817 1.8702 1.8702 2.8068 2.8068 2.9596 2.9596 3.5645 3.5645 3.6972 3.6972 4.5577 4.5577 5.1400 5.1400 5.2905 5.2905 6.1331 6.1331 6.4472 6.4472 6.5868 6.5868 6.8726 6.8726 7.2050 7.2050 7.8601 7.8601 8.5053 8.5053 8.7280 8.7280 9.7153 9.7153 10.3287 10.3287 11.6281 11.6281 11.8572 11.8572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1437-0.1391 ( 9231 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3950 -91.3950 -91.3901 -91.3901 -91.3900 -91.3900 -91.3864 -91.3864 -91.2519 -91.2519 -91.2502 -91.2502 -91.2382 -91.2382 -91.2377 -91.2377 -2.0949 -2.0949 0.9822 0.9822 1.6206 1.6206 2.5787 2.5787 3.2357 3.2357 3.4584 3.4584 3.9700 3.9700 4.3082 4.3082 4.6901 4.6901 5.2738 5.2738 5.6112 5.6112 6.4382 6.4382 6.5935 6.5935 6.6396 6.6396 7.0367 7.0367 7.8045 7.8045 8.3479 8.3479 9.1237 9.1237 9.2792 9.2792 10.0875 10.0875 11.5089 11.5089 11.6364 11.6364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3462 0.1545 ( 9260 PWs) bands (ev): -91.8317 -91.8317 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3948 -91.3948 -91.3902 -91.3902 -91.3901 -91.3901 -91.3864 -91.3864 -91.2498 -91.2498 -91.2483 -91.2483 -91.2402 -91.2402 -91.2397 -91.2397 -1.7152 -1.7152 1.2390 1.2390 1.9822 1.9822 2.3477 2.3477 2.5847 2.5847 2.7207 2.7207 3.4249 3.4249 3.8747 3.8747 4.5374 4.5374 5.1681 5.1681 5.2086 5.2086 6.4761 6.4761 7.1396 7.1396 7.3014 7.3014 7.3610 7.3610 7.6530 7.6530 9.1639 9.1639 9.6131 9.6131 9.9286 9.9286 10.3702 10.3702 10.7662 10.7662 11.4381 11.4381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3462 0.3709 ( 9244 PWs) bands (ev): -91.8317 -91.8317 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3945 -91.3945 -91.3905 -91.3905 -91.3901 -91.3901 -91.3864 -91.3864 -91.2495 -91.2495 -91.2486 -91.2486 -91.2402 -91.2402 -91.2397 -91.2397 -1.3282 -1.3282 0.0987 0.0987 1.6374 1.6374 2.2915 2.2915 2.8249 2.8249 2.8512 2.8512 4.2663 4.2663 4.3306 4.3306 4.5613 4.5613 5.1514 5.1514 5.7369 5.7369 6.3931 6.3931 6.7565 6.7565 7.1678 7.1678 7.3369 7.3369 7.7906 7.7906 8.2236 8.2236 9.7838 9.7838 9.9185 9.9185 10.3865 10.3865 11.2331 11.2331 11.7652 11.7652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3462 0.5872 ( 9242 PWs) bands (ev): -91.8317 -91.8317 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3944 -91.3944 -91.3906 -91.3906 -91.3901 -91.3901 -91.3864 -91.3864 -91.2493 -91.2493 -91.2488 -91.2488 -91.2402 -91.2402 -91.2397 -91.2397 -1.0344 -1.0344 -0.3743 -0.3743 1.5538 1.5538 2.2225 2.2225 2.9478 2.9478 3.0971 3.0971 3.8679 3.8679 4.1408 4.1408 5.2003 5.2003 5.7191 5.7191 5.8047 5.8047 6.0226 6.0226 6.8002 6.8002 7.1636 7.1636 7.1995 7.1995 7.7568 7.7568 8.0613 8.0613 9.6014 9.6014 10.0034 10.0034 10.1741 10.1741 11.3363 11.3363 11.9453 11.9453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3462-0.2782 ( 9244 PWs) bands (ev): -91.8317 -91.8317 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3947 -91.3947 -91.3904 -91.3904 -91.3901 -91.3901 -91.3864 -91.3864 -91.2496 -91.2496 -91.2485 -91.2485 -91.2402 -91.2402 -91.2397 -91.2397 -1.5295 -1.5295 0.5626 0.5626 1.7593 1.7593 2.3687 2.3687 2.6938 2.6938 2.7089 2.7089 3.9761 3.9761 4.5647 4.5647 4.7216 4.7216 4.7547 4.7547 5.1659 5.1659 6.5910 6.5910 6.9398 6.9398 7.2118 7.2118 7.3752 7.3752 7.7523 7.7523 8.5309 8.5309 9.7914 9.7914 9.9214 9.9214 10.5506 10.5506 11.0786 11.0786 11.3815 11.3815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3462-0.0618 ( 9254 PWs) bands (ev): -91.8317 -91.8317 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3949 -91.3949 -91.3901 -91.3901 -91.3901 -91.3901 -91.3864 -91.3864 -91.2498 -91.2498 -91.2483 -91.2483 -91.2402 -91.2402 -91.2397 -91.2397 -1.7858 -1.7858 1.7040 1.7040 2.1466 2.1466 2.2463 2.2463 2.5284 2.5284 2.8864 2.8864 3.1402 3.1402 3.3283 3.3283 4.2742 4.2742 5.4671 5.4671 5.4900 5.4900 6.2816 6.2816 7.1525 7.1525 7.3467 7.3467 7.3810 7.3810 7.5813 7.5813 9.4572 9.4572 9.7482 9.7482 9.8291 9.8291 10.2584 10.2584 10.4281 10.4281 11.5925 11.5925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5488 0.2318 ( 9226 PWs) bands (ev): -91.8311 -91.8311 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3945 -91.3945 -91.3904 -91.3904 -91.3903 -91.3903 -91.3864 -91.3864 -91.2466 -91.2466 -91.2457 -91.2457 -91.2431 -91.2431 -91.2426 -91.2426 -0.9534 -0.9534 0.7031 0.7031 1.2701 1.2701 1.6959 1.6959 2.3905 2.3905 2.8639 2.8639 3.7006 3.7006 3.8830 3.8830 4.9664 4.9664 5.1718 5.1718 5.6781 5.6781 6.3145 6.3145 6.8093 6.8093 7.3930 7.3930 7.6043 7.6043 7.7354 7.7354 8.2974 8.2974 9.6113 9.6113 9.9735 9.9735 10.8902 10.8902 11.4502 11.4502 12.1709 12.1709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5488 0.4482 ( 9237 PWs) bands (ev): -91.8311 -91.8311 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3944 -91.3944 -91.3905 -91.3905 -91.3903 -91.3903 -91.3864 -91.3864 -91.2464 -91.2464 -91.2459 -91.2459 -91.2431 -91.2431 -91.2426 -91.2426 -0.4917 -0.4917 0.3684 0.3684 0.4542 0.4542 1.3024 1.3024 2.9843 2.9843 3.7852 3.7852 4.1139 4.1139 4.2786 4.2786 4.8349 4.8349 5.0078 5.0078 5.2590 5.2590 5.8283 5.8283 6.8155 6.8155 7.3328 7.3328 7.4774 7.4774 7.6106 7.6106 8.1091 8.1091 9.4640 9.4640 9.7700 9.7700 10.9268 10.9268 12.0510 12.0510 12.6747 12.6747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9386 0.9386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5488 0.6645 ( 9234 PWs) bands (ev): -91.8311 -91.8311 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3944 -91.3944 -91.3904 -91.3904 -91.3903 -91.3903 -91.3864 -91.3864 -91.2464 -91.2464 -91.2459 -91.2459 -91.2431 -91.2431 -91.2426 -91.2426 -0.5658 -0.5658 0.4198 0.4198 0.5386 0.5386 1.3278 1.3278 2.9262 2.9262 3.6229 3.6229 4.1176 4.1176 4.3001 4.3001 4.6842 4.6842 5.1044 5.1044 5.4076 5.4076 5.9294 5.9294 6.7001 6.7001 7.3355 7.3355 7.5002 7.5002 7.6196 7.6196 8.1218 8.1218 9.4852 9.4852 9.7672 9.7672 11.0138 11.0138 11.9651 11.9651 12.6039 12.6039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8571 0.8571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5488-0.2009 ( 9237 PWs) bands (ev): -91.8311 -91.8311 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3945 -91.3945 -91.3904 -91.3904 -91.3903 -91.3903 -91.3864 -91.3864 -91.2467 -91.2467 -91.2456 -91.2456 -91.2431 -91.2431 -91.2426 -91.2426 -0.9991 -0.9991 0.7691 0.7691 1.3649 1.3649 1.8073 1.8073 2.2686 2.2686 2.8117 2.8117 3.5842 3.5842 3.8222 3.8222 4.9363 4.9363 5.1154 5.1154 5.7619 5.7619 6.3722 6.3722 6.8881 6.8881 7.3880 7.3880 7.6382 7.6382 7.7713 7.7713 8.3373 8.3373 9.6223 9.6223 10.0404 10.0404 10.7385 10.7385 11.4656 11.4656 12.1011 12.1011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5488 0.0155 ( 9238 PWs) bands (ev): -91.8311 -91.8311 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3946 -91.3946 -91.3903 -91.3903 -91.3903 -91.3903 -91.3864 -91.3864 -91.2467 -91.2467 -91.2456 -91.2456 -91.2431 -91.2431 -91.2426 -91.2426 -1.1377 -1.1377 1.1982 1.1982 1.5176 1.5176 1.7900 1.7900 2.2688 2.2688 3.0987 3.0987 3.1712 3.1712 3.3449 3.3449 4.0527 4.0527 5.8027 5.8027 5.8923 5.8923 6.3436 6.3436 7.1649 7.1649 7.3471 7.3471 7.8574 7.8574 7.9085 7.9085 8.4660 8.4660 9.8388 9.8388 9.8742 9.8742 10.6814 10.6814 11.4531 11.4532 11.5415 11.5415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.7514 0.3091 ( 9233 PWs) bands (ev): -91.8311 -91.8311 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3944 -91.3944 -91.3904 -91.3904 -91.3904 -91.3904 -91.3864 -91.3864 -91.2465 -91.2465 -91.2458 -91.2458 -91.2432 -91.2432 -91.2426 -91.2426 -0.4773 -0.4773 0.1234 0.1234 0.8028 0.8028 1.9073 1.9073 2.0278 2.0278 3.2094 3.2094 3.5045 3.5045 4.9196 4.9196 5.2173 5.2173 5.2585 5.2585 5.8929 5.8929 6.1487 6.1487 6.3074 6.3074 7.3245 7.3245 7.5115 7.5115 7.7677 7.7677 8.3283 8.3283 9.1808 9.1808 9.7698 9.7698 10.8204 10.8204 11.7563 11.7563 12.4013 12.4013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.7514 0.5254 ( 9239 PWs) bands (ev): -91.8311 -91.8311 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3944 -91.3944 -91.3904 -91.3904 -91.3903 -91.3903 -91.3864 -91.3864 -91.2465 -91.2465 -91.2458 -91.2458 -91.2431 -91.2431 -91.2426 -91.2426 -0.6601 -0.6601 0.5554 0.5554 0.6177 0.6177 1.2458 1.2458 3.1465 3.1465 3.4708 3.4708 3.8472 3.8472 4.4160 4.4160 4.7187 4.7187 4.8919 4.8919 5.6244 5.6244 5.9175 5.9175 6.6221 6.6221 7.3800 7.3800 7.5132 7.5132 7.6066 7.6066 8.1189 8.1189 9.5466 9.5466 9.8573 9.8573 10.9906 10.9906 12.1181 12.1181 12.2963 12.2963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8809 0.8809 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.7514 0.7418 ( 9231 PWs) bands (ev): -91.8311 -91.8311 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3944 -91.3944 -91.3904 -91.3904 -91.3903 -91.3903 -91.3864 -91.3864 -91.2465 -91.2465 -91.2458 -91.2458 -91.2432 -91.2432 -91.2426 -91.2426 -0.5226 -0.5226 0.1858 0.1858 0.7647 0.7647 1.8227 1.8227 2.1469 2.1469 3.2614 3.2614 3.6619 3.6619 4.7732 4.7732 5.0736 5.0736 5.2732 5.2732 5.8104 5.8104 6.1233 6.1233 6.4036 6.4036 7.3090 7.3090 7.5200 7.5200 7.7244 7.7244 8.2761 8.2761 9.2432 9.2432 9.7361 9.7361 10.9749 10.9749 11.6900 11.6900 12.4515 12.4515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.7514-0.1236 ( 9248 PWs) bands (ev): -91.8310 -91.8310 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3943 -91.3943 -91.3905 -91.3905 -91.3905 -91.3905 -91.3864 -91.3864 -91.2464 -91.2464 -91.2459 -91.2459 -91.2433 -91.2433 -91.2425 -91.2425 -0.1435 -0.1435 -0.0840 -0.0840 0.8932 0.8932 1.2660 1.2660 2.6009 2.6009 2.6580 2.6580 3.3834 3.3834 4.7029 4.7029 5.4269 5.4269 5.7207 5.7207 6.1493 6.1493 6.2834 6.2834 6.3992 6.3992 7.3155 7.3155 7.4137 7.4137 8.1230 8.1230 8.5703 8.5703 9.2725 9.2725 9.9415 9.9415 10.1686 10.1686 12.0159 12.0159 12.3067 12.3067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8458 0.8458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.7514 0.0927 ( 9242 PWs) bands (ev): -91.8310 -91.8310 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3942 -91.3942 -91.3905 -91.3905 -91.3905 -91.3905 -91.3864 -91.3864 -91.2464 -91.2464 -91.2459 -91.2459 -91.2433 -91.2433 -91.2425 -91.2425 -0.1632 -0.1632 -0.0109 -0.0109 0.8101 0.8101 1.2787 1.2787 2.5266 2.5266 2.6704 2.6704 3.5140 3.5140 4.5545 4.5545 5.3586 5.3586 5.8327 5.8327 6.1779 6.1779 6.2816 6.2816 6.4981 6.4981 7.2751 7.2751 7.4142 7.4142 8.1514 8.1514 8.5955 8.5955 9.3556 9.3556 9.8410 9.8410 10.2318 10.2318 11.9725 11.9725 12.3082 12.3082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4044 0.4044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4641-0.1545 ( 9236 PWs) bands (ev): -91.8317 -91.8317 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3945 -91.3945 -91.3904 -91.3904 -91.3902 -91.3902 -91.3864 -91.3864 -91.2495 -91.2495 -91.2486 -91.2486 -91.2402 -91.2402 -91.2397 -91.2397 -1.3843 -1.3843 0.4728 0.4728 1.4274 1.4274 1.7556 1.7556 2.7065 2.7065 3.6013 3.6013 3.7797 3.7797 4.1177 4.1177 5.0277 5.0277 5.3843 5.3843 5.5280 5.5280 6.4202 6.4202 6.6861 6.6861 7.2913 7.2913 7.4983 7.4983 7.7352 7.7352 8.5798 8.5798 9.5611 9.5611 9.6850 9.6850 10.3458 10.3458 11.2335 11.2335 11.8851 11.8851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4641 0.0618 ( 9250 PWs) bands (ev): -91.8317 -91.8317 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3946 -91.3946 -91.3904 -91.3904 -91.3901 -91.3901 -91.3864 -91.3864 -91.2496 -91.2496 -91.2485 -91.2485 -91.2402 -91.2402 -91.2397 -91.2397 -1.4542 -1.4542 0.4133 0.4133 1.6511 1.6511 2.3204 2.3204 2.4259 2.4259 3.1701 3.1701 4.0803 4.0803 4.2273 4.2273 4.8329 4.8329 4.9700 4.9700 5.3820 5.3820 6.5314 6.5314 6.8380 6.8380 7.2174 7.2174 7.3902 7.3902 7.7644 7.7644 8.4374 8.4374 9.7451 9.7451 9.9265 9.9265 10.4024 10.4024 11.2302 11.2302 11.5278 11.5278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4641 0.2782 ( 9243 PWs) bands (ev): -91.8317 -91.8317 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3944 -91.3944 -91.3905 -91.3905 -91.3904 -91.3904 -91.3864 -91.3864 -91.2494 -91.2494 -91.2486 -91.2486 -91.2402 -91.2402 -91.2397 -91.2397 -1.2003 -1.2003 0.5878 0.5878 0.9527 0.9527 1.3098 1.3098 2.9619 2.9619 3.1044 3.1044 3.8820 3.8820 4.7758 4.7758 5.3474 5.3474 5.7461 5.7461 5.8074 5.8074 6.2514 6.2514 6.4157 6.4157 7.3610 7.3610 7.6125 7.6125 7.7693 7.7693 8.8804 8.8804 9.1125 9.1125 9.4368 9.4368 10.3548 10.3548 11.1837 11.1837 12.2024 12.2024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4641-0.5872 ( 9255 PWs) bands (ev): -91.8316 -91.8316 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3941 -91.3941 -91.3907 -91.3907 -91.3904 -91.3904 -91.3864 -91.3864 -91.2493 -91.2493 -91.2488 -91.2488 -91.2403 -91.2403 -91.2397 -91.2397 -0.7092 -0.7092 -0.0660 -0.0660 1.0081 1.0081 1.1089 1.1089 2.1550 2.1550 3.2356 3.2356 4.6874 4.6874 5.2224 5.2224 5.3613 5.3613 5.8008 5.8008 6.2587 6.2587 6.3349 6.3349 6.5151 6.5151 7.1233 7.1233 7.4090 7.4090 8.0569 8.0569 8.8507 8.8507 9.2126 9.2126 9.4670 9.4670 9.9364 9.9364 11.5804 11.5804 12.2075 12.2075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4641-0.3709 ( 9253 PWs) bands (ev): -91.8316 -91.8316 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3942 -91.3942 -91.3905 -91.3905 -91.3904 -91.3904 -91.3864 -91.3864 -91.2494 -91.2494 -91.2487 -91.2487 -91.2403 -91.2403 -91.2397 -91.2397 -1.0008 -1.0008 0.3785 0.3785 0.8723 0.8723 1.1634 1.1634 2.5335 2.5335 3.2280 3.2280 4.1272 4.1272 5.1404 5.1404 5.6716 5.6716 5.8025 5.8025 6.0268 6.0268 6.0664 6.0664 6.3407 6.3407 7.3845 7.3845 7.4914 7.4914 7.9300 7.9300 8.8675 8.8675 9.1261 9.1261 9.3977 9.3977 10.1638 10.1638 11.3433 11.3433 12.2091 12.2091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2615-0.0773 ( 9240 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3949 -91.3949 -91.3903 -91.3903 -91.3900 -91.3900 -91.3864 -91.3864 -91.2518 -91.2518 -91.2503 -91.2503 -91.2382 -91.2382 -91.2377 -91.2377 -1.9738 -1.9738 0.4720 0.4720 1.6760 1.6760 2.7147 2.7147 3.0976 3.0976 3.7348 3.7348 4.0044 4.0044 4.3321 4.3321 4.7373 4.7373 5.0545 5.0545 5.8414 5.8414 6.5293 6.5293 6.5850 6.5850 6.6930 6.6930 7.1237 7.1237 7.8571 7.8571 8.4894 8.4894 8.9139 8.9139 9.4446 9.4446 10.3164 10.3164 11.5563 11.5563 11.6861 11.6861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2615 0.1391 ( 9246 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3948 -91.3948 -91.3903 -91.3903 -91.3901 -91.3901 -91.3864 -91.3864 -91.2517 -91.2517 -91.2504 -91.2504 -91.2382 -91.2382 -91.2377 -91.2377 -1.9265 -1.9265 0.5042 0.5042 1.2832 1.2832 2.9201 2.9201 3.1326 3.1326 3.7335 3.7335 3.9551 3.9551 4.3465 4.3465 4.7054 4.7054 5.2934 5.2934 5.9215 5.9215 6.4773 6.4773 6.5263 6.5263 6.6691 6.6691 7.2312 7.2312 7.8890 7.8890 8.5346 8.5346 8.9939 8.9939 9.4294 9.4294 10.3514 10.3514 11.3885 11.3885 11.6855 11.6855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2615 0.3554 ( 9261 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3944 -91.3944 -91.3906 -91.3906 -91.3903 -91.3903 -91.3864 -91.3864 -91.2515 -91.2515 -91.2506 -91.2506 -91.2382 -91.2382 -91.2377 -91.2377 -1.5589 -1.5589 -0.0290 -0.0290 0.9068 0.9068 2.3545 2.3545 2.8709 2.8709 3.8271 3.8271 4.3466 4.3466 4.9950 4.9950 5.3529 5.3529 5.4414 5.4414 6.1781 6.1781 6.2802 6.2802 6.4697 6.4697 6.8301 6.8301 7.6348 7.6348 7.9545 7.9545 8.7747 8.7747 9.0051 9.0051 9.6202 9.6202 10.3676 10.3676 11.0432 11.0432 11.7759 11.7759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2615-0.5100 ( 9273 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3942 -91.3942 -91.3908 -91.3908 -91.3903 -91.3903 -91.3864 -91.3864 -91.2513 -91.2513 -91.2508 -91.2508 -91.2382 -91.2382 -91.2377 -91.2377 -1.1991 -1.1991 -0.6102 -0.6102 1.1672 1.1672 1.9617 1.9617 2.6759 2.6759 3.8935 3.8935 4.4312 4.4312 5.0784 5.0784 5.5002 5.5002 6.0199 6.0199 6.1618 6.1618 6.3435 6.3435 6.5144 6.5144 7.1223 7.1223 7.3675 7.3675 8.1500 8.1500 8.5119 8.5119 9.0675 9.0675 9.6458 9.6458 10.2460 10.2460 11.5880 11.5880 11.7653 11.7654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4292 0.4292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2615-0.2936 ( 9257 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3945 -91.3945 -91.3904 -91.3904 -91.3903 -91.3903 -91.3864 -91.3864 -91.2516 -91.2516 -91.2505 -91.2505 -91.2382 -91.2382 -91.2377 -91.2377 -1.6940 -1.6940 0.2674 0.2674 0.8131 0.8131 2.5367 2.5367 3.0536 3.0536 3.7292 3.7292 4.3325 4.3325 4.8409 4.8409 4.9287 4.9287 5.5024 5.5024 6.1470 6.1470 6.3346 6.3346 6.4281 6.4281 6.7582 6.7582 7.5305 7.5305 7.9651 7.9651 8.7506 8.7506 9.0300 9.0300 9.5145 9.5145 10.5203 10.5203 10.9275 10.9275 11.7422 11.7422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0589-0.0000 ( 9228 PWs) bands (ev): -91.8323 -91.8323 -91.8292 -91.8292 -91.8187 -91.8187 -91.8187 -91.8187 -91.3951 -91.3951 -91.3901 -91.3901 -91.3900 -91.3900 -91.3864 -91.3864 -91.2526 -91.2526 -91.2509 -91.2509 -91.2375 -91.2375 -91.2370 -91.2370 -2.2285 -2.2285 0.7807 0.7807 1.9645 1.9645 2.0470 2.0470 3.3304 3.3304 4.3793 4.3793 4.4044 4.4044 4.4049 4.4049 5.2273 5.2273 5.2613 5.2613 5.7838 5.7838 6.1129 6.1129 6.3385 6.3385 6.5207 6.5207 6.6123 6.6123 7.4690 7.4690 7.8510 7.8510 8.8124 8.8124 9.1403 9.1403 10.0663 10.0663 11.3391 11.3391 11.8257 11.8257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0589 0.2164 ( 9240 PWs) bands (ev): -91.8323 -91.8323 -91.8292 -91.8292 -91.8187 -91.8187 -91.8187 -91.8187 -91.3949 -91.3949 -91.3902 -91.3902 -91.3901 -91.3901 -91.3864 -91.3864 -91.2525 -91.2525 -91.2510 -91.2510 -91.2375 -91.2375 -91.2370 -91.2370 -2.0629 -2.0629 0.4736 0.4736 1.0560 1.0560 3.1121 3.1121 3.4380 3.4380 3.9902 3.9902 4.1732 4.1732 4.6717 4.6717 4.8486 4.8486 5.5305 5.5305 5.8557 5.8557 6.2459 6.2459 6.2656 6.2656 6.7173 6.7173 7.0221 7.0221 7.7237 7.7237 7.9957 7.9957 8.8253 8.8253 9.4971 9.4971 10.2245 10.2245 11.3282 11.3282 11.9673 11.9673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0589 0.4327 ( 9274 PWs) bands (ev): -91.8322 -91.8322 -91.8292 -91.8292 -91.8187 -91.8187 -91.8187 -91.8187 -91.3944 -91.3944 -91.3907 -91.3907 -91.3901 -91.3901 -91.3864 -91.3864 -91.2521 -91.2521 -91.2514 -91.2514 -91.2375 -91.2375 -91.2370 -91.2370 -1.5959 -1.5959 -0.5965 -0.5965 1.3987 1.3987 2.5230 2.5230 3.5799 3.5799 3.9427 3.9427 4.2402 4.2402 4.5180 4.5180 5.3119 5.3119 5.7183 5.7183 5.7230 5.7230 6.3825 6.3825 6.6408 6.6408 7.3774 7.3774 7.4357 7.4357 7.9685 7.9685 8.2521 8.2521 8.4467 8.4467 9.9311 9.9311 10.5628 10.5628 11.1946 11.1946 11.8751 11.8751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2873 0.1545 ( 9247 PWs) bands (ev): -91.8317 -91.8317 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3947 -91.3947 -91.3902 -91.3902 -91.3902 -91.3902 -91.3864 -91.3864 -91.2497 -91.2497 -91.2484 -91.2484 -91.2402 -91.2402 -91.2397 -91.2397 -1.6312 -1.6312 1.1705 1.1705 1.5270 1.5270 1.9347 1.9347 2.7101 2.7101 3.3135 3.3135 3.6457 3.6457 4.0700 4.0700 4.4566 4.4566 4.8387 4.8387 5.6281 5.6281 6.4493 6.4493 6.9860 6.9860 7.2696 7.2696 7.4744 7.4744 7.6897 7.6897 9.1194 9.1194 9.4216 9.4216 9.7688 9.7688 10.4907 10.4907 10.8632 10.8632 11.6470 11.6470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2873 0.3709 ( 9248 PWs) bands (ev): -91.8317 -91.8317 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3944 -91.3944 -91.3905 -91.3905 -91.3902 -91.3902 -91.3864 -91.3864 -91.2494 -91.2494 -91.2486 -91.2486 -91.2402 -91.2402 -91.2397 -91.2397 -1.2452 -1.2452 0.1752 0.1752 1.3817 1.3817 1.8193 1.8193 2.6569 2.6569 3.3664 3.3664 3.9412 3.9412 4.3506 4.3506 5.2230 5.2230 5.4192 5.4192 5.8032 5.8032 6.2192 6.2192 6.6663 6.6663 7.2796 7.2796 7.4279 7.4279 7.7529 7.7529 8.4318 8.4318 9.5989 9.5989 9.7147 9.7147 10.1491 10.1491 11.4738 11.4738 11.9480 11.9480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2873 0.5872 ( 9246 PWs) bands (ev): -91.8317 -91.8317 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3943 -91.3943 -91.3906 -91.3906 -91.3902 -91.3902 -91.3864 -91.3864 -91.2493 -91.2493 -91.2488 -91.2488 -91.2402 -91.2402 -91.2397 -91.2397 -0.9523 -0.9523 -0.2939 -0.2939 1.3125 1.3125 1.9866 1.9866 2.5873 2.5873 3.0224 3.0224 4.1635 4.1635 4.8377 4.8377 5.1076 5.1076 5.5557 5.5557 6.0033 6.0033 6.2509 6.2509 6.6855 6.6855 7.1322 7.1322 7.2770 7.2770 7.8174 7.8174 8.3081 8.3081 9.5660 9.5660 9.7085 9.7085 9.9804 9.9804 11.5074 11.5074 12.1950 12.1950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2873-0.2782 ( 9242 PWs) bands (ev): -91.8317 -91.8317 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3946 -91.3946 -91.3904 -91.3904 -91.3902 -91.3902 -91.3864 -91.3864 -91.2496 -91.2496 -91.2485 -91.2485 -91.2402 -91.2402 -91.2397 -91.2397 -1.4460 -1.4460 0.6286 0.6286 1.4429 1.4429 1.7484 1.7484 2.7292 2.7292 3.6316 3.6316 3.7775 3.7775 4.0301 4.0301 4.8372 4.8372 5.3415 5.3415 5.4928 5.4928 6.4812 6.4812 6.7145 6.7145 7.2936 7.2936 7.5107 7.5107 7.7284 7.7284 8.6816 8.6816 9.5227 9.5227 9.6830 9.6830 10.4471 10.4471 11.0978 11.0978 11.8571 11.8571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2873-0.0618 ( 9245 PWs) bands (ev): -91.8317 -91.8317 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3948 -91.3948 -91.3902 -91.3902 -91.3901 -91.3901 -91.3864 -91.3864 -91.2497 -91.2497 -91.2484 -91.2484 -91.2402 -91.2402 -91.2397 -91.2397 -1.7017 -1.7017 1.2394 1.2394 1.8599 1.8599 2.2484 2.2484 2.5252 2.5252 2.9995 2.9995 3.4323 3.4323 3.9003 3.9003 4.5891 4.5891 4.8977 4.8977 5.4369 5.4369 6.4613 6.4613 7.1273 7.1273 7.2613 7.2613 7.4056 7.4056 7.6599 7.6599 9.1702 9.1702 9.5614 9.5614 9.9208 9.9208 10.3312 10.3312 10.8347 10.8347 11.4692 11.4692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4899 0.2318 ( 9226 PWs) bands (ev): -91.8311 -91.8311 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3945 -91.3945 -91.3904 -91.3904 -91.3903 -91.3903 -91.3864 -91.3864 -91.2466 -91.2466 -91.2457 -91.2457 -91.2431 -91.2431 -91.2426 -91.2426 -0.9534 -0.9534 0.7031 0.7031 1.2701 1.2701 1.6959 1.6959 2.3905 2.3905 2.8639 2.8639 3.7006 3.7006 3.8830 3.8830 4.9664 4.9664 5.1718 5.1718 5.6781 5.6781 6.3145 6.3145 6.8093 6.8093 7.3930 7.3930 7.6043 7.6043 7.7354 7.7354 8.2974 8.2974 9.6113 9.6113 9.9735 9.9735 10.8902 10.8902 11.4502 11.4502 12.1709 12.1709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4899 0.4482 ( 9237 PWs) bands (ev): -91.8311 -91.8311 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3944 -91.3944 -91.3905 -91.3905 -91.3903 -91.3903 -91.3864 -91.3864 -91.2464 -91.2464 -91.2459 -91.2459 -91.2431 -91.2431 -91.2426 -91.2426 -0.4917 -0.4917 0.3684 0.3684 0.4542 0.4542 1.3024 1.3024 2.9843 2.9843 3.7852 3.7852 4.1139 4.1139 4.2786 4.2786 4.8349 4.8349 5.0078 5.0078 5.2590 5.2590 5.8283 5.8283 6.8155 6.8155 7.3328 7.3328 7.4774 7.4774 7.6106 7.6106 8.1091 8.1091 9.4640 9.4640 9.7700 9.7700 10.9268 10.9268 12.0510 12.0510 12.6747 12.6747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9386 0.9386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4899 0.6645 ( 9234 PWs) bands (ev): -91.8311 -91.8311 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3944 -91.3944 -91.3904 -91.3904 -91.3903 -91.3903 -91.3864 -91.3864 -91.2464 -91.2464 -91.2459 -91.2459 -91.2431 -91.2431 -91.2426 -91.2426 -0.5658 -0.5658 0.4198 0.4198 0.5386 0.5386 1.3278 1.3278 2.9262 2.9262 3.6229 3.6229 4.1176 4.1176 4.3001 4.3001 4.6842 4.6842 5.1044 5.1044 5.4076 5.4076 5.9294 5.9294 6.7001 6.7001 7.3355 7.3355 7.5002 7.5002 7.6196 7.6196 8.1218 8.1218 9.4852 9.4852 9.7672 9.7672 11.0138 11.0138 11.9651 11.9651 12.6039 12.6039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8571 0.8571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4899-0.2009 ( 9237 PWs) bands (ev): -91.8311 -91.8311 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3945 -91.3945 -91.3904 -91.3904 -91.3903 -91.3903 -91.3864 -91.3864 -91.2467 -91.2467 -91.2456 -91.2456 -91.2431 -91.2431 -91.2426 -91.2426 -0.9991 -0.9991 0.7691 0.7691 1.3649 1.3649 1.8073 1.8073 2.2686 2.2686 2.8117 2.8117 3.5842 3.5842 3.8222 3.8222 4.9363 4.9363 5.1154 5.1154 5.7619 5.7619 6.3722 6.3722 6.8881 6.8881 7.3880 7.3880 7.6382 7.6382 7.7713 7.7713 8.3373 8.3373 9.6223 9.6223 10.0404 10.0404 10.7385 10.7385 11.4656 11.4656 12.1011 12.1011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4899 0.0155 ( 9238 PWs) bands (ev): -91.8311 -91.8311 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3946 -91.3946 -91.3903 -91.3903 -91.3903 -91.3903 -91.3864 -91.3864 -91.2467 -91.2467 -91.2456 -91.2456 -91.2431 -91.2431 -91.2426 -91.2426 -1.1377 -1.1377 1.1982 1.1982 1.5176 1.5176 1.7900 1.7900 2.2688 2.2688 3.0987 3.0987 3.1712 3.1712 3.3449 3.3449 4.0527 4.0527 5.8027 5.8027 5.8923 5.8923 6.3436 6.3436 7.1649 7.1649 7.3471 7.3471 7.8574 7.8574 7.9085 7.9085 8.4660 8.4660 9.8388 9.8388 9.8742 9.8742 10.6814 10.6814 11.4532 11.4532 11.5415 11.5415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.6925 0.3091 ( 9230 PWs) bands (ev): -91.8310 -91.8310 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3943 -91.3943 -91.3905 -91.3905 -91.3904 -91.3904 -91.3864 -91.3864 -91.2464 -91.2464 -91.2459 -91.2459 -91.2432 -91.2432 -91.2425 -91.2425 -0.1874 -0.1874 0.0386 0.0386 0.3795 0.3795 1.8966 1.8966 2.1337 2.1337 3.1651 3.1651 4.1035 4.1035 4.2882 4.2882 5.2850 5.2850 5.6248 5.6248 5.7671 5.7671 5.9313 5.9313 6.5729 6.5729 7.2281 7.2281 7.3939 7.3939 7.7758 7.7758 8.3981 8.3981 9.4090 9.4090 9.5550 9.5550 10.9756 10.9756 11.5676 11.5676 12.9905 13.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.6925 0.5254 ( 9258 PWs) bands (ev): -91.8311 -91.8311 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3944 -91.3944 -91.3905 -91.3905 -91.3903 -91.3903 -91.3864 -91.3864 -91.2464 -91.2464 -91.2459 -91.2459 -91.2432 -91.2432 -91.2426 -91.2426 -0.3713 -0.3713 0.1919 0.1919 0.4763 0.4763 1.1491 1.1491 3.4479 3.4479 3.7353 3.7353 4.3035 4.3035 4.4402 4.4402 4.6948 4.6948 4.8174 4.8174 5.2805 5.2805 5.2883 5.2883 7.1026 7.1026 7.3719 7.3719 7.4110 7.4110 7.5735 7.5735 8.0458 8.0458 9.4478 9.4478 9.8852 9.8852 10.6727 10.6727 12.3278 12.3278 12.5103 12.5103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.6925 0.7418 ( 9226 PWs) bands (ev): -91.8311 -91.8311 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3943 -91.3943 -91.3905 -91.3905 -91.3903 -91.3903 -91.3864 -91.3864 -91.2464 -91.2464 -91.2459 -91.2459 -91.2432 -91.2432 -91.2426 -91.2426 -0.2333 -0.2333 0.0980 0.0980 0.3422 0.3422 1.7537 1.7537 2.3123 2.3123 3.3322 3.3322 4.1602 4.1602 4.3250 4.3250 5.0931 5.0931 5.5067 5.5067 5.6753 5.6753 5.8806 5.8806 6.6564 6.6564 7.2530 7.2530 7.3910 7.3910 7.7264 7.7264 8.3265 8.3265 9.4147 9.4147 9.5631 9.5631 11.0114 11.0114 11.6335 11.6335 12.9669 12.9671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.6925-0.1236 ( 9245 PWs) bands (ev): -91.8310 -91.8310 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3942 -91.3942 -91.3905 -91.3905 -91.3905 -91.3905 -91.3864 -91.3864 -91.2464 -91.2464 -91.2459 -91.2459 -91.2433 -91.2433 -91.2425 -91.2425 -0.2200 -0.2200 0.2181 0.2181 0.6834 0.6834 1.1909 1.1909 2.3010 2.3010 2.8107 2.8107 3.9362 3.9362 4.0916 4.0916 5.0976 5.0976 6.1355 6.1355 6.2428 6.2428 6.3314 6.3314 6.6920 6.6920 7.2192 7.2192 7.4195 7.4195 8.2806 8.2806 8.6452 8.6452 9.5934 9.5934 9.6459 9.6459 10.2552 10.2552 11.8681 11.8681 12.2219 12.2220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.6925 0.0927 ( 9237 PWs) bands (ev): -91.8310 -91.8310 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3942 -91.3942 -91.3905 -91.3905 -91.3905 -91.3905 -91.3864 -91.3864 -91.2464 -91.2464 -91.2459 -91.2459 -91.2433 -91.2433 -91.2425 -91.2425 -0.2424 -0.2424 0.3038 0.3038 0.7303 0.7303 1.0600 1.0600 2.2140 2.2140 2.9227 2.9227 3.9548 3.9548 4.0734 4.0734 4.9237 4.9237 6.2081 6.2081 6.3106 6.3106 6.3835 6.3835 6.7053 6.7053 7.2551 7.2551 7.4225 7.4225 8.3869 8.3869 8.6325 8.6325 9.5698 9.5698 9.6727 9.6727 10.2357 10.2357 11.9466 11.9466 12.1477 12.1477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.8951 0.3863 ( 9249 PWs) bands (ev): -91.8317 -91.8317 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3943 -91.3943 -91.3906 -91.3906 -91.3902 -91.3902 -91.3864 -91.3864 -91.2493 -91.2493 -91.2487 -91.2487 -91.2402 -91.2402 -91.2397 -91.2397 -1.0171 -1.0171 -0.2038 -0.2038 1.3230 1.3230 1.9532 1.9532 2.5991 2.5991 3.0796 3.0796 4.1256 4.1256 4.7570 4.7570 5.0749 5.0749 5.7025 5.7025 5.8779 5.8779 6.2371 6.2371 6.6537 6.6537 7.1961 7.1961 7.2872 7.2872 7.8036 7.8036 8.3248 8.3248 9.5768 9.5768 9.7235 9.7235 9.9908 9.9908 11.5326 11.5326 12.1582 12.1582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.8951 0.6027 ( 9242 PWs) bands (ev): -91.8317 -91.8317 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3944 -91.3944 -91.3906 -91.3906 -91.3901 -91.3901 -91.3864 -91.3864 -91.2494 -91.2494 -91.2487 -91.2487 -91.2402 -91.2402 -91.2397 -91.2397 -1.0861 -1.0861 -0.2708 -0.2708 1.5100 1.5100 2.3091 2.3091 2.5556 2.5556 3.4183 3.4183 3.6678 3.6678 4.4567 4.4567 4.9887 4.9887 5.6503 5.6503 5.8792 5.8792 6.1252 6.1252 6.7224 6.7224 7.1688 7.1688 7.2486 7.2486 7.7701 7.7701 8.1266 8.1266 9.6238 9.6238 9.9912 9.9912 10.1037 10.1037 11.3833 11.3833 11.9847 11.9847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8080 0.8080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.8951 0.8191 ( 9258 PWs) bands (ev): -91.8316 -91.8316 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3942 -91.3942 -91.3906 -91.3906 -91.3904 -91.3904 -91.3864 -91.3864 -91.2493 -91.2493 -91.2488 -91.2488 -91.2403 -91.2403 -91.2397 -91.2397 -0.8348 -0.8348 -0.0327 -0.0327 1.0671 1.0671 1.2427 1.2427 2.3734 2.3734 3.1122 3.1122 4.5570 4.5570 5.1015 5.1015 5.3944 5.3944 5.7457 5.7457 6.1917 6.1917 6.3168 6.3168 6.4091 6.4091 7.2243 7.2243 7.3888 7.3888 7.9859 7.9859 8.7268 8.7268 9.2636 9.2636 9.4809 9.4809 9.9776 9.9776 11.5684 11.5684 12.2702 12.2702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.8951-0.0464 ( 9264 PWs) bands (ev): -91.8316 -91.8316 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3939 -91.3939 -91.3907 -91.3907 -91.3907 -91.3907 -91.3864 -91.3864 -91.2493 -91.2493 -91.2488 -91.2488 -91.2403 -91.2403 -91.2397 -91.2397 -0.3328 -0.3328 0.2210 0.2210 0.3936 0.3936 0.8456 0.8456 1.5620 1.5620 3.7374 3.7374 4.7722 4.7722 5.0642 5.0642 5.6486 5.6486 6.2163 6.2163 6.2841 6.2841 6.3625 6.3625 6.8009 6.8009 7.0568 7.0568 7.4603 7.4603 8.1417 8.1417 9.2684 9.2684 9.3066 9.3066 9.4180 9.4180 9.9993 9.9993 11.5619 11.5619 11.8249 11.8249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5813 0.5813 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.8951 0.1700 ( 9260 PWs) bands (ev): -91.8316 -91.8316 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3940 -91.3940 -91.3906 -91.3906 -91.3905 -91.3905 -91.3864 -91.3864 -91.2493 -91.2493 -91.2488 -91.2488 -91.2403 -91.2403 -91.2397 -91.2397 -0.6354 -0.6354 0.1397 0.1397 0.7372 0.7372 0.9661 0.9661 1.9359 1.9359 3.4691 3.4691 4.5454 4.5454 5.2820 5.2820 5.7233 5.7233 5.9429 5.9429 6.1498 6.1498 6.3140 6.3140 6.4898 6.4898 7.2079 7.2079 7.4363 7.4363 8.1153 8.1153 9.0565 9.0565 9.2036 9.2036 9.3841 9.3841 9.9632 9.9632 11.5145 11.5145 12.1077 12.1077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9064 0.9064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3205-0.0773 ( 9231 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3945 -91.3945 -91.3906 -91.3906 -91.3900 -91.3900 -91.3864 -91.3864 -91.2515 -91.2515 -91.2506 -91.2506 -91.2382 -91.2382 -91.2377 -91.2377 -1.6496 -1.6496 -0.3287 -0.3287 1.9290 1.9290 2.7710 2.7710 2.9905 2.9905 3.4915 3.4915 3.6438 3.6438 4.4778 4.4778 5.3067 5.3067 5.4459 5.4459 6.1856 6.1856 6.4296 6.4296 6.5973 6.5973 6.8929 6.8929 7.2130 7.2130 7.8430 7.8430 8.4103 8.4103 8.7720 8.7720 9.7630 9.7630 10.2662 10.2662 11.7107 11.7107 11.9083 11.9083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3205 0.1391 ( 9247 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3945 -91.3945 -91.3906 -91.3906 -91.3901 -91.3901 -91.3864 -91.3864 -91.2515 -91.2515 -91.2506 -91.2506 -91.2382 -91.2382 -91.2377 -91.2377 -1.6030 -1.6030 -0.2840 -0.2840 1.5275 1.5275 2.6039 2.6039 3.1248 3.1248 3.4854 3.4854 3.8138 3.8138 4.8211 4.8211 5.2517 5.2517 5.4906 5.4906 6.1949 6.1949 6.3719 6.3719 6.5729 6.5729 6.8420 6.8420 7.3813 7.3813 7.8714 7.8714 8.5187 8.5187 8.8457 8.8457 9.7409 9.7409 10.2709 10.2709 11.5118 11.5118 11.8811 11.8811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3205 0.3554 ( 9255 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3940 -91.3940 -91.3906 -91.3906 -91.3905 -91.3905 -91.3864 -91.3864 -91.2514 -91.2514 -91.2507 -91.2507 -91.2382 -91.2382 -91.2377 -91.2377 -1.2398 -1.2398 0.0260 0.0260 0.3293 0.3293 1.7246 1.7246 2.5305 2.5305 4.1742 4.1742 5.0678 5.0678 5.1441 5.1441 5.7198 5.7198 5.8365 5.8365 6.0588 6.0588 6.1273 6.1273 6.4454 6.4454 7.0258 7.0258 7.9153 7.9153 8.1285 8.1285 9.0341 9.0341 9.3095 9.3095 9.5643 9.5643 10.0832 10.0832 10.9020 10.9020 11.6694 11.6694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7856 0.7856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3205-0.5100 ( 9277 PWs) bands (ev): -91.8320 -91.8320 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3938 -91.3938 -91.3908 -91.3908 -91.3906 -91.3906 -91.3864 -91.3864 -91.2513 -91.2513 -91.2508 -91.2508 -91.2382 -91.2382 -91.2377 -91.2377 -0.8824 -0.8824 -0.3149 -0.3149 0.3611 0.3611 1.2466 1.2466 2.4002 2.4002 4.2942 4.2942 5.2647 5.2647 5.5166 5.5166 5.7739 5.7739 5.8484 5.8484 6.0460 6.0460 6.3433 6.3433 6.4912 6.4912 7.3816 7.3816 7.6375 7.6375 8.5293 8.5293 8.9591 8.9591 9.3498 9.3498 9.6307 9.6307 9.9918 9.9918 11.2070 11.2070 11.4800 11.4800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3205-0.2936 ( 9264 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3942 -91.3942 -91.3906 -91.3906 -91.3904 -91.3904 -91.3864 -91.3864 -91.2514 -91.2514 -91.2507 -91.2507 -91.2382 -91.2382 -91.2377 -91.2377 -1.3734 -1.3734 -0.0731 -0.0731 0.6241 0.6241 1.9920 1.9920 2.6436 2.6436 4.0421 4.0421 4.7661 4.7661 5.0616 5.0616 5.6032 5.6032 5.6848 5.6848 6.1094 6.1094 6.1932 6.1932 6.4559 6.4559 6.9368 6.9368 7.8231 7.8231 8.0294 8.0294 8.8901 8.8901 9.1911 9.1911 9.5752 9.5752 10.2433 10.2433 10.9590 10.9590 11.7298 11.7298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1179-0.0000 ( 9240 PWs) bands (ev): -91.8323 -91.8323 -91.8292 -91.8292 -91.8187 -91.8187 -91.8187 -91.8187 -91.3948 -91.3948 -91.3904 -91.3904 -91.3900 -91.3900 -91.3864 -91.3864 -91.2524 -91.2524 -91.2511 -91.2511 -91.2375 -91.2375 -91.2370 -91.2370 -1.9778 -1.9778 -0.0912 -0.0912 2.1949 2.1949 2.2193 2.2193 3.8578 3.8578 3.8860 3.8860 4.1476 4.1476 4.4683 4.4683 5.0324 5.0324 5.1379 5.1379 5.6802 5.6802 6.5449 6.5449 6.7100 6.7100 6.7478 6.7478 6.9863 6.9863 7.7692 7.7692 7.8751 7.8751 8.5974 8.5974 9.8037 9.8037 10.2512 10.2512 11.6735 11.6735 12.1132 12.1132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1179 0.2164 ( 9264 PWs) bands (ev): -91.8322 -91.8322 -91.8292 -91.8292 -91.8187 -91.8187 -91.8187 -91.8187 -91.3945 -91.3945 -91.3905 -91.3905 -91.3902 -91.3902 -91.3864 -91.3864 -91.2523 -91.2523 -91.2512 -91.2512 -91.2375 -91.2375 -91.2370 -91.2370 -1.8137 -1.8137 0.0532 0.0532 0.7929 0.7929 2.6718 2.6718 3.7242 3.7242 3.9851 3.9851 4.4591 4.4591 4.6970 4.6970 4.9505 4.9505 5.6080 5.6080 5.8730 5.8730 6.2501 6.2501 6.3651 6.3651 7.1074 7.1074 7.3148 7.3148 8.1384 8.1384 8.1753 8.1753 8.7731 8.7731 10.0346 10.0346 10.2525 10.2525 11.0608 11.0609 11.3928 11.3928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6385 0.6385 0.1051 0.1051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1179 0.4327 ( 9285 PWs) bands (ev): -91.8322 -91.8322 -91.8293 -91.8293 -91.8187 -91.8187 -91.8187 -91.8187 -91.3940 -91.3940 -91.3907 -91.3907 -91.3905 -91.3905 -91.3864 -91.3864 -91.2521 -91.2521 -91.2514 -91.2514 -91.2375 -91.2375 -91.2370 -91.2370 -1.3517 -1.3517 -0.3622 -0.3622 0.5046 0.5046 1.6789 1.6789 3.7886 3.7886 4.3062 4.3062 4.4307 4.4307 4.9084 4.9084 5.7617 5.7617 5.8781 5.8781 5.9162 5.9162 6.1628 6.1628 6.4188 6.4188 7.7178 7.7178 7.8365 7.8365 8.4309 8.4309 8.6956 8.6956 8.7592 8.7592 9.8908 9.8908 10.3908 10.3908 10.8706 10.8706 11.3123 11.3123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0847 0.0773 ( 9240 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3949 -91.3949 -91.3903 -91.3903 -91.3900 -91.3900 -91.3864 -91.3864 -91.2518 -91.2518 -91.2503 -91.2503 -91.2382 -91.2382 -91.2377 -91.2377 -1.9738 -1.9738 0.4720 0.4720 1.6760 1.6760 2.7147 2.7147 3.0976 3.0976 3.7348 3.7348 4.0044 4.0044 4.3321 4.3321 4.7373 4.7373 5.0545 5.0545 5.8414 5.8414 6.5293 6.5293 6.5850 6.5850 6.6930 6.6930 7.1237 7.1237 7.8571 7.8571 8.4894 8.4894 8.9139 8.9139 9.4446 9.4446 10.3164 10.3164 11.5563 11.5563 11.6861 11.6861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0847 0.2936 ( 9257 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3945 -91.3945 -91.3904 -91.3904 -91.3903 -91.3903 -91.3864 -91.3864 -91.2516 -91.2516 -91.2505 -91.2505 -91.2382 -91.2382 -91.2377 -91.2377 -1.6940 -1.6940 0.2674 0.2674 0.8131 0.8131 2.5367 2.5367 3.0536 3.0536 3.7292 3.7292 4.3325 4.3325 4.8409 4.8409 4.9287 4.9287 5.5024 5.5024 6.1470 6.1470 6.3346 6.3346 6.4281 6.4281 6.7582 6.7582 7.5305 7.5305 7.9651 7.9651 8.7506 8.7506 9.0300 9.0300 9.5145 9.5145 10.5203 10.5203 10.9275 10.9275 11.7422 11.7422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0847 0.5100 ( 9273 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3942 -91.3942 -91.3908 -91.3908 -91.3903 -91.3903 -91.3864 -91.3864 -91.2513 -91.2513 -91.2508 -91.2508 -91.2382 -91.2382 -91.2377 -91.2377 -1.1991 -1.1991 -0.6102 -0.6102 1.1672 1.1672 1.9617 1.9617 2.6759 2.6759 3.8935 3.8935 4.4312 4.4312 5.0784 5.0784 5.5002 5.5002 6.0199 6.0199 6.1618 6.1618 6.3435 6.3435 6.5144 6.5144 7.1223 7.1223 7.3675 7.3675 8.1500 8.1500 8.5119 8.5119 9.0675 9.0675 9.6458 9.6458 10.2460 10.2460 11.5880 11.5880 11.7654 11.7654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4292 0.4292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0847-0.3554 ( 9261 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3944 -91.3944 -91.3906 -91.3906 -91.3903 -91.3903 -91.3864 -91.3864 -91.2515 -91.2515 -91.2506 -91.2506 -91.2382 -91.2382 -91.2377 -91.2377 -1.5589 -1.5589 -0.0290 -0.0290 0.9068 0.9068 2.3545 2.3545 2.8709 2.8709 3.8271 3.8271 4.3466 4.3466 4.9950 4.9950 5.3529 5.3529 5.4414 5.4414 6.1781 6.1781 6.2802 6.2802 6.4697 6.4697 6.8301 6.8301 7.6348 7.6348 7.9545 7.9545 8.7747 8.7747 9.0051 9.0051 9.6202 9.6202 10.3676 10.3676 11.0432 11.0432 11.7759 11.7759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0847-0.1391 ( 9246 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3948 -91.3948 -91.3903 -91.3903 -91.3901 -91.3901 -91.3864 -91.3864 -91.2517 -91.2517 -91.2504 -91.2504 -91.2382 -91.2382 -91.2377 -91.2377 -1.9265 -1.9265 0.5042 0.5042 1.2832 1.2832 2.9201 2.9201 3.1326 3.1326 3.7335 3.7335 3.9551 3.9551 4.3465 4.3465 4.7054 4.7054 5.2934 5.2934 5.9215 5.9215 6.4773 6.4773 6.5263 6.5263 6.6691 6.6691 7.2312 7.2312 7.8890 7.8890 8.5346 8.5346 8.9939 8.9939 9.4294 9.4294 10.3514 10.3514 11.3885 11.3885 11.6855 11.6855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4310 0.2318 ( 9242 PWs) bands (ev): -91.8311 -91.8311 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3944 -91.3944 -91.3904 -91.3904 -91.3903 -91.3903 -91.3864 -91.3864 -91.2466 -91.2466 -91.2457 -91.2457 -91.2432 -91.2432 -91.2426 -91.2426 -0.7895 -0.7895 0.3588 0.3588 1.3402 1.3402 1.9016 1.9016 2.0698 2.0698 2.5288 2.5288 4.1738 4.1738 4.2430 4.2430 4.7770 4.7770 5.4851 5.4851 5.9085 5.9085 6.2698 6.2698 6.3220 6.3220 7.3696 7.3696 7.6968 7.6968 7.7875 7.7875 8.2938 8.2938 9.1122 9.1122 10.2250 10.2250 10.3503 10.3503 11.7633 11.7633 12.2644 12.2644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4310 0.4482 ( 9226 PWs) bands (ev): -91.8310 -91.8310 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3943 -91.3943 -91.3905 -91.3905 -91.3904 -91.3904 -91.3864 -91.3864 -91.2464 -91.2464 -91.2459 -91.2459 -91.2432 -91.2432 -91.2426 -91.2426 -0.3287 -0.3287 0.0710 0.0710 0.5687 0.5687 1.9110 1.9110 2.0722 2.0722 3.2897 3.2897 3.5979 3.5979 4.8170 4.8170 5.1439 5.1439 5.4343 5.4343 5.8029 5.8029 6.0972 6.0972 6.4652 6.4652 7.2689 7.2689 7.4352 7.4352 7.7708 7.7708 8.3651 8.3651 9.2937 9.2937 9.6484 9.6484 10.9540 10.9540 11.6380 11.6380 12.6023 12.6023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4310 0.6645 ( 9237 PWs) bands (ev): -91.8311 -91.8311 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3943 -91.3943 -91.3905 -91.3905 -91.3904 -91.3904 -91.3864 -91.3864 -91.2464 -91.2464 -91.2459 -91.2459 -91.2432 -91.2432 -91.2426 -91.2426 -0.4028 -0.4028 0.0942 0.0942 0.6809 0.6809 1.9152 1.9152 2.0425 2.0425 3.3430 3.3430 3.4468 3.4468 5.0042 5.0042 5.0565 5.0565 5.3433 5.3433 5.8463 5.8463 6.1426 6.1426 6.3840 6.3840 7.2976 7.2976 7.4680 7.4680 7.7686 7.7686 8.3461 8.3461 9.2364 9.2364 9.7035 9.7035 10.9011 10.9011 11.6976 11.6976 12.4870 12.4870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4310-0.2009 ( 9240 PWs) bands (ev): -91.8311 -91.8311 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3944 -91.3944 -91.3904 -91.3904 -91.3903 -91.3903 -91.3864 -91.3864 -91.2466 -91.2466 -91.2457 -91.2457 -91.2432 -91.2432 -91.2426 -91.2426 -0.8351 -0.8351 0.4222 0.4222 1.3677 1.3677 1.9781 1.9781 2.0276 2.0276 2.5064 2.5064 4.1095 4.1095 4.3320 4.3320 4.6300 4.6300 5.3825 5.3825 5.9252 5.9252 6.2937 6.2937 6.4170 6.4170 7.3703 7.3703 7.7004 7.7004 7.7810 7.7810 8.2925 8.2925 9.1762 9.1762 10.1914 10.1914 10.4238 10.4238 11.7221 11.7221 12.2684 12.2684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4310 0.0155 ( 9234 PWs) bands (ev): -91.8311 -91.8311 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3945 -91.3945 -91.3904 -91.3904 -91.3903 -91.3903 -91.3864 -91.3864 -91.2466 -91.2466 -91.2456 -91.2456 -91.2431 -91.2431 -91.2426 -91.2426 -0.9732 -0.9732 0.8014 0.8014 1.1970 1.1970 1.6300 1.6300 2.4658 2.4658 3.1681 3.1681 3.5000 3.5000 3.6452 3.6452 5.1322 5.1322 5.2768 5.2768 5.4339 5.4339 6.3230 6.3230 6.8900 6.8900 7.4259 7.4259 7.5315 7.5315 7.7323 7.7323 8.3013 8.3013 9.7851 9.7851 9.9037 9.9037 10.9987 10.9987 11.3941 11.3941 11.9732 11.9732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6336 0.3091 ( 9233 PWs) bands (ev): -91.8311 -91.8311 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3944 -91.3944 -91.3904 -91.3904 -91.3904 -91.3904 -91.3864 -91.3864 -91.2465 -91.2465 -91.2458 -91.2458 -91.2432 -91.2432 -91.2426 -91.2426 -0.4773 -0.4773 0.1234 0.1234 0.8028 0.8028 1.9073 1.9073 2.0278 2.0278 3.2094 3.2094 3.5045 3.5045 4.9196 4.9196 5.2173 5.2173 5.2585 5.2585 5.8929 5.8929 6.1487 6.1487 6.3074 6.3074 7.3245 7.3245 7.5115 7.5115 7.7677 7.7677 8.3283 8.3283 9.1808 9.1808 9.7698 9.7698 10.8204 10.8204 11.7563 11.7563 12.4013 12.4013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6336 0.5254 ( 9239 PWs) bands (ev): -91.8311 -91.8311 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3944 -91.3944 -91.3904 -91.3904 -91.3903 -91.3903 -91.3864 -91.3864 -91.2465 -91.2465 -91.2458 -91.2458 -91.2431 -91.2431 -91.2426 -91.2426 -0.6601 -0.6601 0.5554 0.5554 0.6177 0.6177 1.2458 1.2458 3.1465 3.1465 3.4708 3.4708 3.8472 3.8472 4.4160 4.4160 4.7187 4.7187 4.8919 4.8919 5.6244 5.6244 5.9175 5.9175 6.6221 6.6221 7.3800 7.3800 7.5132 7.5132 7.6066 7.6066 8.1189 8.1189 9.5466 9.5466 9.8573 9.8573 10.9906 10.9906 12.1181 12.1181 12.2963 12.2963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8809 0.8809 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6336 0.7418 ( 9231 PWs) bands (ev): -91.8311 -91.8311 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3944 -91.3944 -91.3904 -91.3904 -91.3903 -91.3903 -91.3864 -91.3864 -91.2465 -91.2465 -91.2458 -91.2458 -91.2432 -91.2432 -91.2426 -91.2426 -0.5226 -0.5226 0.1858 0.1858 0.7647 0.7647 1.8227 1.8227 2.1469 2.1469 3.2614 3.2614 3.6619 3.6619 4.7732 4.7732 5.0736 5.0736 5.2732 5.2732 5.8104 5.8104 6.1233 6.1233 6.4036 6.4036 7.3090 7.3090 7.5200 7.5200 7.7244 7.7244 8.2761 8.2761 9.2432 9.2432 9.7361 9.7361 10.9749 10.9749 11.6900 11.6900 12.4515 12.4515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6336-0.1236 ( 9248 PWs) bands (ev): -91.8310 -91.8310 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3943 -91.3943 -91.3905 -91.3905 -91.3905 -91.3905 -91.3864 -91.3864 -91.2464 -91.2464 -91.2459 -91.2459 -91.2433 -91.2433 -91.2425 -91.2425 -0.1435 -0.1435 -0.0840 -0.0840 0.8932 0.8932 1.2660 1.2660 2.6009 2.6009 2.6580 2.6580 3.3834 3.3834 4.7029 4.7029 5.4269 5.4269 5.7207 5.7207 6.1493 6.1493 6.2834 6.2834 6.3992 6.3992 7.3155 7.3155 7.4137 7.4137 8.1230 8.1230 8.5703 8.5703 9.2725 9.2725 9.9415 9.9415 10.1686 10.1686 12.0159 12.0159 12.3067 12.3067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8458 0.8458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6336 0.0927 ( 9242 PWs) bands (ev): -91.8310 -91.8310 -91.8304 -91.8304 -91.8187 -91.8187 -91.8187 -91.8187 -91.3942 -91.3942 -91.3905 -91.3905 -91.3905 -91.3905 -91.3864 -91.3864 -91.2464 -91.2464 -91.2459 -91.2459 -91.2433 -91.2433 -91.2425 -91.2425 -0.1632 -0.1632 -0.0109 -0.0109 0.8101 0.8101 1.2787 1.2787 2.5266 2.5266 2.6704 2.6704 3.5140 3.5140 4.5545 4.5545 5.3586 5.3586 5.8327 5.8327 6.1779 6.1779 6.2816 6.2816 6.4981 6.4981 7.2751 7.2751 7.4142 7.4142 8.1514 8.1514 8.5955 8.5955 9.3556 9.3556 9.8410 9.8410 10.2318 10.2318 11.9725 11.9725 12.3082 12.3082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4044 0.4044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8362 0.3863 ( 9249 PWs) bands (ev): -91.8317 -91.8317 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3943 -91.3943 -91.3906 -91.3906 -91.3902 -91.3902 -91.3864 -91.3864 -91.2493 -91.2493 -91.2487 -91.2487 -91.2402 -91.2402 -91.2397 -91.2397 -1.0171 -1.0171 -0.2038 -0.2038 1.3230 1.3230 1.9532 1.9532 2.5991 2.5991 3.0796 3.0796 4.1256 4.1256 4.7570 4.7570 5.0749 5.0749 5.7025 5.7025 5.8779 5.8779 6.2371 6.2371 6.6537 6.6537 7.1961 7.1961 7.2872 7.2872 7.8036 7.8036 8.3248 8.3248 9.5768 9.5768 9.7235 9.7235 9.9908 9.9908 11.5326 11.5326 12.1582 12.1582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8362 0.6027 ( 9242 PWs) bands (ev): -91.8317 -91.8317 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3944 -91.3944 -91.3906 -91.3906 -91.3901 -91.3901 -91.3864 -91.3864 -91.2494 -91.2494 -91.2487 -91.2487 -91.2402 -91.2402 -91.2397 -91.2397 -1.0861 -1.0861 -0.2708 -0.2708 1.5100 1.5100 2.3091 2.3091 2.5556 2.5556 3.4183 3.4183 3.6678 3.6678 4.4567 4.4567 4.9887 4.9887 5.6503 5.6503 5.8792 5.8792 6.1252 6.1252 6.7224 6.7224 7.1688 7.1688 7.2486 7.2486 7.7701 7.7701 8.1266 8.1266 9.6238 9.6238 9.9912 9.9912 10.1037 10.1037 11.3833 11.3833 11.9847 11.9847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8080 0.8080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8362 0.8191 ( 9258 PWs) bands (ev): -91.8316 -91.8316 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3942 -91.3942 -91.3906 -91.3906 -91.3904 -91.3904 -91.3864 -91.3864 -91.2493 -91.2493 -91.2488 -91.2488 -91.2403 -91.2403 -91.2397 -91.2397 -0.8348 -0.8348 -0.0327 -0.0327 1.0671 1.0671 1.2427 1.2427 2.3734 2.3734 3.1122 3.1122 4.5570 4.5570 5.1015 5.1015 5.3944 5.3944 5.7457 5.7457 6.1917 6.1917 6.3168 6.3168 6.4091 6.4091 7.2243 7.2243 7.3888 7.3888 7.9859 7.9859 8.7268 8.7268 9.2636 9.2636 9.4809 9.4809 9.9776 9.9776 11.5684 11.5684 12.2702 12.2702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8362-0.0464 ( 9264 PWs) bands (ev): -91.8316 -91.8316 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3939 -91.3939 -91.3907 -91.3907 -91.3907 -91.3907 -91.3864 -91.3864 -91.2493 -91.2493 -91.2488 -91.2488 -91.2403 -91.2403 -91.2397 -91.2397 -0.3328 -0.3328 0.2210 0.2210 0.3936 0.3936 0.8456 0.8456 1.5620 1.5620 3.7374 3.7374 4.7722 4.7722 5.0642 5.0642 5.6486 5.6486 6.2163 6.2163 6.2841 6.2841 6.3625 6.3625 6.8009 6.8009 7.0568 7.0568 7.4603 7.4603 8.1417 8.1417 9.2684 9.2684 9.3066 9.3066 9.4180 9.4180 9.9993 9.9993 11.5619 11.5619 11.8249 11.8249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5813 0.5813 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8362 0.1700 ( 9260 PWs) bands (ev): -91.8316 -91.8316 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3940 -91.3940 -91.3906 -91.3906 -91.3905 -91.3905 -91.3864 -91.3864 -91.2493 -91.2493 -91.2488 -91.2488 -91.2403 -91.2403 -91.2397 -91.2397 -0.6354 -0.6354 0.1397 0.1397 0.7372 0.7372 0.9661 0.9661 1.9359 1.9359 3.4691 3.4691 4.5454 4.5454 5.2820 5.2820 5.7233 5.7233 5.9429 5.9429 6.1498 6.1498 6.3140 6.3140 6.4898 6.4898 7.2079 7.2079 7.4363 7.4363 8.1153 8.1153 9.0565 9.0565 9.2036 9.2036 9.3841 9.3841 9.9632 9.9632 11.5145 11.5145 12.1077 12.1077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9064 0.9064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0387 0.4636 ( 9255 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3944 -91.3944 -91.3908 -91.3908 -91.3900 -91.3900 -91.3864 -91.3864 -91.2513 -91.2513 -91.2508 -91.2508 -91.2382 -91.2382 -91.2377 -91.2377 -1.3387 -1.3387 -0.8036 -0.8036 2.1455 2.1455 2.5954 2.5954 3.1465 3.1465 3.2629 3.2629 3.5266 3.5266 4.2553 4.2553 5.6248 5.6248 6.1012 6.1012 6.2705 6.2705 6.4472 6.4472 6.6437 6.6437 6.9658 6.9658 7.0677 7.0677 7.7783 7.7783 8.1245 8.1245 8.8772 8.8772 9.7318 9.7318 10.2119 10.2119 11.9657 11.9657 12.1636 12.1636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8309 0.8309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0387 0.6800 ( 9260 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3943 -91.3943 -91.3908 -91.3908 -91.3901 -91.3901 -91.3864 -91.3864 -91.2513 -91.2513 -91.2508 -91.2508 -91.2382 -91.2382 -91.2377 -91.2377 -1.2931 -1.2931 -0.7569 -0.7569 1.7430 1.7430 2.3699 2.3699 2.9548 2.9548 3.6190 3.6190 3.7271 3.7271 4.6194 4.6194 5.5561 5.5561 6.1454 6.1454 6.1747 6.1747 6.4180 6.4180 6.5891 6.5891 7.0778 7.0778 7.1098 7.1098 7.8970 7.8970 8.2432 8.2432 8.9349 8.9349 9.7082 9.7082 10.2299 10.2299 11.9188 11.9188 11.9747 11.9747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0387 0.8963 ( 9279 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3939 -91.3939 -91.3908 -91.3908 -91.3906 -91.3906 -91.3864 -91.3864 -91.2513 -91.2513 -91.2508 -91.2508 -91.2382 -91.2382 -91.2377 -91.2377 -0.9341 -0.9341 -0.4090 -0.4090 0.5204 0.5204 1.3584 1.3584 2.4350 2.4350 4.2340 4.2340 5.2518 5.2518 5.3309 5.3309 5.7647 5.7647 5.8359 5.8359 6.0686 6.0686 6.3876 6.3876 6.4571 6.4571 7.3737 7.3737 7.5400 7.5400 8.5281 8.5281 8.8581 8.8581 9.2693 9.2693 9.6019 9.6019 10.1032 10.1032 11.2979 11.2979 11.4654 11.4654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0387 0.0309 ( 9260 PWs) bands (ev): -91.8320 -91.8320 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3936 -91.3936 -91.3908 -91.3908 -91.3908 -91.3908 -91.3864 -91.3864 -91.2513 -91.2513 -91.2508 -91.2508 -91.2382 -91.2382 -91.2377 -91.2377 -0.5578 -0.5578 -0.1329 -0.1329 -0.0857 -0.0857 0.8696 0.8696 2.3144 2.3144 4.4256 4.4256 5.4065 5.4065 5.7285 5.7285 5.7458 5.7458 5.9915 5.9915 6.0533 6.0533 6.3866 6.3866 6.5745 6.5745 7.6440 7.6440 7.6717 7.6717 8.4645 8.4645 9.2935 9.2935 9.4484 9.4484 9.5286 9.5286 9.9951 9.9951 11.2004 11.2004 11.2296 11.2296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0387 0.2473 ( 9282 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3940 -91.3940 -91.3908 -91.3908 -91.3904 -91.3904 -91.3864 -91.3864 -91.2513 -91.2513 -91.2508 -91.2508 -91.2382 -91.2382 -91.2377 -91.2377 -1.0671 -1.0671 -0.5328 -0.5328 0.8365 0.8365 1.6440 1.6440 2.5351 2.5351 4.0778 4.0778 4.8995 4.8995 5.2062 5.2062 5.6196 5.6196 5.9140 5.9140 6.1323 6.1323 6.4039 6.4039 6.4373 6.4373 7.2658 7.2658 7.4305 7.4305 8.3789 8.3789 8.6766 8.6766 9.1626 9.1626 9.5977 9.5977 10.2234 10.2234 11.4264 11.4264 11.5761 11.5761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1768-0.0000 ( 9228 PWs) bands (ev): -91.8322 -91.8322 -91.8292 -91.8292 -91.8187 -91.8187 -91.8187 -91.8187 -91.3945 -91.3945 -91.3908 -91.3908 -91.3900 -91.3900 -91.3864 -91.3864 -91.2521 -91.2521 -91.2514 -91.2514 -91.2375 -91.2375 -91.2370 -91.2370 -1.6006 -1.6006 -0.7964 -0.7964 2.4313 2.4313 2.5532 2.5532 3.2914 3.2914 3.4559 3.4559 4.0093 4.0093 4.6457 4.6457 5.0893 5.0893 5.6012 5.6012 5.8419 5.8419 6.5154 6.5154 6.8480 6.8480 7.1847 7.1847 7.3750 7.3750 7.7680 7.7680 8.1076 8.1076 8.2177 8.2177 9.8555 9.8555 10.5903 10.5903 11.5680 11.5680 11.9577 11.9577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9446 0.9446 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1768 0.2164 ( 9281 PWs) bands (ev): -91.8322 -91.8322 -91.8292 -91.8292 -91.8187 -91.8187 -91.8187 -91.8187 -91.3942 -91.3942 -91.3908 -91.3908 -91.3902 -91.3902 -91.3864 -91.3864 -91.2521 -91.2521 -91.2514 -91.2514 -91.2375 -91.2375 -91.2370 -91.2370 -1.4398 -1.4398 -0.6355 -0.6355 1.0766 1.0766 2.0802 2.0802 3.8660 3.8660 4.0714 4.0714 4.3805 4.3805 4.4570 4.4570 5.4816 5.4816 5.7905 5.7905 5.9359 5.9359 6.2964 6.2964 6.5391 6.5391 7.5722 7.5722 7.6643 7.6643 8.0810 8.0810 8.4611 8.4611 8.4909 8.4909 9.8420 9.8420 10.8241 10.8241 10.9055 10.9055 11.7508 11.7508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9918 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1768 0.4327 ( 9275 PWs) bands (ev): -91.8322 -91.8322 -91.8292 -91.8292 -91.8187 -91.8187 -91.8187 -91.8187 -91.3937 -91.3937 -91.3908 -91.3908 -91.3907 -91.3907 -91.3864 -91.3864 -91.2520 -91.2520 -91.2515 -91.2515 -91.2375 -91.2375 -91.2370 -91.2370 -0.9832 -0.9832 -0.2261 -0.2261 -0.0117 -0.0117 1.0430 1.0430 3.6868 3.6868 4.1899 4.1899 4.6053 4.6053 5.5526 5.5526 5.9649 5.9649 6.0022 6.0022 6.0544 6.0544 6.2155 6.2155 6.3990 6.3990 8.1425 8.1425 8.3795 8.3795 8.7002 8.7002 8.7759 8.7759 9.2240 9.2240 9.7472 9.7472 9.8047 9.8047 10.7337 10.7337 11.0345 11.0345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5668 0.5668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0258 0.0773 ( 9231 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3945 -91.3945 -91.3906 -91.3906 -91.3900 -91.3900 -91.3864 -91.3864 -91.2515 -91.2515 -91.2506 -91.2506 -91.2382 -91.2382 -91.2377 -91.2377 -1.6496 -1.6496 -0.3287 -0.3287 1.9290 1.9290 2.7710 2.7710 2.9905 2.9905 3.4915 3.4915 3.6438 3.6438 4.4778 4.4778 5.3067 5.3067 5.4459 5.4459 6.1856 6.1856 6.4296 6.4296 6.5973 6.5973 6.8929 6.8929 7.2130 7.2130 7.8430 7.8430 8.4103 8.4103 8.7720 8.7720 9.7630 9.7630 10.2662 10.2662 11.7107 11.7107 11.9083 11.9083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0258 0.2936 ( 9264 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3942 -91.3942 -91.3906 -91.3906 -91.3904 -91.3904 -91.3864 -91.3864 -91.2514 -91.2514 -91.2507 -91.2507 -91.2382 -91.2382 -91.2377 -91.2377 -1.3734 -1.3734 -0.0731 -0.0731 0.6241 0.6241 1.9920 1.9920 2.6436 2.6436 4.0421 4.0421 4.7661 4.7661 5.0616 5.0616 5.6032 5.6032 5.6848 5.6848 6.1094 6.1094 6.1932 6.1932 6.4559 6.4559 6.9368 6.9368 7.8231 7.8231 8.0294 8.0294 8.8901 8.8901 9.1911 9.1911 9.5752 9.5752 10.2433 10.2433 10.9590 10.9590 11.7298 11.7298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0258 0.5100 ( 9277 PWs) bands (ev): -91.8320 -91.8320 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3938 -91.3938 -91.3908 -91.3908 -91.3906 -91.3906 -91.3864 -91.3864 -91.2513 -91.2513 -91.2508 -91.2508 -91.2382 -91.2382 -91.2377 -91.2377 -0.8824 -0.8824 -0.3149 -0.3149 0.3611 0.3611 1.2466 1.2466 2.4002 2.4002 4.2942 4.2942 5.2647 5.2647 5.5166 5.5166 5.7739 5.7739 5.8484 5.8484 6.0460 6.0460 6.3433 6.3433 6.4912 6.4912 7.3816 7.3816 7.6375 7.6375 8.5293 8.5293 8.9591 8.9591 9.3498 9.3498 9.6307 9.6307 9.9918 9.9918 11.2070 11.2070 11.4800 11.4800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0258-0.3554 ( 9255 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3940 -91.3940 -91.3906 -91.3906 -91.3905 -91.3905 -91.3864 -91.3864 -91.2514 -91.2514 -91.2507 -91.2507 -91.2382 -91.2382 -91.2377 -91.2377 -1.2398 -1.2398 0.0260 0.0260 0.3293 0.3293 1.7246 1.7246 2.5305 2.5305 4.1742 4.1742 5.0678 5.0678 5.1441 5.1441 5.7198 5.7198 5.8365 5.8365 6.0588 6.0588 6.1273 6.1273 6.4454 6.4454 7.0258 7.0258 7.9153 7.9153 8.1285 8.1285 9.0341 9.0341 9.3095 9.3095 9.5643 9.5643 10.0832 10.0832 10.9020 10.9020 11.6694 11.6694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7856 0.7856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0258-0.1391 ( 9247 PWs) bands (ev): -91.8321 -91.8321 -91.8294 -91.8294 -91.8187 -91.8187 -91.8187 -91.8187 -91.3945 -91.3945 -91.3906 -91.3906 -91.3901 -91.3901 -91.3864 -91.3864 -91.2515 -91.2515 -91.2506 -91.2506 -91.2382 -91.2382 -91.2377 -91.2377 -1.6030 -1.6030 -0.2840 -0.2840 1.5275 1.5275 2.6039 2.6039 3.1248 3.1248 3.4854 3.4854 3.8138 3.8138 4.8211 4.8211 5.2517 5.2517 5.4906 5.4906 6.1949 6.1949 6.3719 6.3719 6.5729 6.5729 6.8420 6.8420 7.3813 7.3813 7.8714 7.8714 8.5187 8.5187 8.8457 8.8457 9.7409 9.7409 10.2709 10.2709 11.5118 11.5118 11.8811 11.8811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2284 0.1545 ( 9236 PWs) bands (ev): -91.8317 -91.8317 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3945 -91.3945 -91.3904 -91.3904 -91.3902 -91.3902 -91.3864 -91.3864 -91.2495 -91.2495 -91.2486 -91.2486 -91.2402 -91.2402 -91.2397 -91.2397 -1.3843 -1.3843 0.4728 0.4728 1.4274 1.4274 1.7556 1.7556 2.7065 2.7065 3.6013 3.6013 3.7797 3.7797 4.1177 4.1177 5.0277 5.0277 5.3843 5.3843 5.5280 5.5280 6.4202 6.4202 6.6861 6.6861 7.2913 7.2913 7.4983 7.4983 7.7352 7.7352 8.5798 8.5798 9.5611 9.5611 9.6850 9.6850 10.3458 10.3458 11.2335 11.2335 11.8851 11.8851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2284 0.3709 ( 9253 PWs) bands (ev): -91.8316 -91.8316 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3942 -91.3942 -91.3905 -91.3905 -91.3904 -91.3904 -91.3864 -91.3864 -91.2494 -91.2494 -91.2487 -91.2487 -91.2403 -91.2403 -91.2397 -91.2397 -1.0008 -1.0008 0.3785 0.3785 0.8723 0.8723 1.1634 1.1634 2.5335 2.5335 3.2280 3.2280 4.1272 4.1272 5.1404 5.1404 5.6716 5.6716 5.8025 5.8025 6.0268 6.0268 6.0664 6.0664 6.3407 6.3407 7.3845 7.3845 7.4914 7.4914 7.9300 7.9300 8.8675 8.8675 9.1261 9.1261 9.3977 9.3977 10.1638 10.1638 11.3433 11.3433 12.2091 12.2091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2284 0.5872 ( 9255 PWs) bands (ev): -91.8316 -91.8316 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3941 -91.3941 -91.3907 -91.3907 -91.3904 -91.3904 -91.3864 -91.3864 -91.2493 -91.2493 -91.2488 -91.2488 -91.2403 -91.2403 -91.2397 -91.2397 -0.7092 -0.7092 -0.0660 -0.0660 1.0081 1.0081 1.1089 1.1089 2.1550 2.1550 3.2356 3.2356 4.6874 4.6874 5.2224 5.2224 5.3613 5.3613 5.8008 5.8008 6.2587 6.2587 6.3349 6.3349 6.5151 6.5151 7.1233 7.1233 7.4090 7.4090 8.0569 8.0569 8.8507 8.8507 9.2126 9.2126 9.4670 9.4670 9.9364 9.9364 11.5804 11.5804 12.2075 12.2075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2284-0.2782 ( 9243 PWs) bands (ev): -91.8317 -91.8317 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3944 -91.3944 -91.3905 -91.3905 -91.3904 -91.3904 -91.3864 -91.3864 -91.2494 -91.2494 -91.2486 -91.2486 -91.2402 -91.2402 -91.2397 -91.2397 -1.2003 -1.2003 0.5878 0.5878 0.9527 0.9527 1.3098 1.3098 2.9619 2.9619 3.1044 3.1044 3.8820 3.8820 4.7758 4.7758 5.3474 5.3474 5.7461 5.7461 5.8074 5.8074 6.2514 6.2514 6.4157 6.4157 7.3610 7.3610 7.6125 7.6125 7.7693 7.7693 8.8804 8.8804 9.1125 9.1125 9.4368 9.4368 10.3548 10.3548 11.1837 11.1837 12.2024 12.2024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2284-0.0618 ( 9250 PWs) bands (ev): -91.8317 -91.8317 -91.8298 -91.8298 -91.8187 -91.8187 -91.8187 -91.8187 -91.3946 -91.3946 -91.3904 -91.3904 -91.3901 -91.3901 -91.3864 -91.3864 -91.2496 -91.2496 -91.2485 -91.2485 -91.2402 -91.2402 -91.2397 -91.2397 -1.4542 -1.4542 0.4133 0.4133 1.6511 1.6511 2.3204 2.3204 2.4259 2.4259 3.1701 3.1701 4.0803 4.0803 4.2273 4.2273 4.8329 4.8329 4.9700 4.9700 5.3820 5.3820 6.5314 6.5314 6.8380 6.8380 7.2174 7.2174 7.3902 7.3902 7.7644 7.7644 8.4374 8.4374 9.7451 9.7451 9.9265 9.9265 10.4024 10.4024 11.2302 11.2302 11.5278 11.5278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.1462 ev ! total energy = -414.57130691 Ry Harris-Foulkes estimate = -414.57130692 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -211.04600987 Ry hartree contribution = 81.56042964 Ry xc contribution = -99.70591449 Ry ewald contribution = -185.37956474 Ry smearing contrib. (-TS) = -0.00024745 Ry convergence has been achieved in 15 iterations Writing output data file Be12Fe.save init_run : 19.50s CPU 19.81s WALL ( 1 calls) electrons : 477.56s CPU 484.33s WALL ( 1 calls) Called by init_run: wfcinit : 18.89s CPU 19.08s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 398.52s CPU 402.47s WALL ( 15 calls) sum_band : 76.45s CPU 77.98s WALL ( 15 calls) v_of_rho : 0.35s CPU 0.35s WALL ( 16 calls) v_h : 0.04s CPU 0.03s WALL ( 16 calls) v_xc : 0.32s CPU 0.32s WALL ( 16 calls) newd : 1.96s CPU 3.27s WALL ( 16 calls) mix_rho : 0.20s CPU 0.21s WALL ( 15 calls) Called by c_bands: init_us_2 : 2.02s CPU 1.91s WALL ( 3627 calls) cegterg : 383.56s CPU 386.77s WALL ( 1755 calls) Called by sum_band: sum_band:bec : 4.32s CPU 4.26s WALL ( 1755 calls) addusdens : 1.71s CPU 2.72s WALL ( 15 calls) Called by *egterg: h_psi : 294.32s CPU 296.87s WALL ( 6884 calls) s_psi : 13.29s CPU 13.27s WALL ( 6884 calls) g_psi : 0.52s CPU 0.56s WALL ( 5012 calls) cdiaghg : 51.53s CPU 52.12s WALL ( 6767 calls) cegterg:over : 12.42s CPU 12.23s WALL ( 5012 calls) cegterg:upda : 10.80s CPU 10.91s WALL ( 5012 calls) cegterg:last : 3.75s CPU 3.81s WALL ( 1755 calls) cdiaghg:chol : 2.86s CPU 3.08s WALL ( 6767 calls) cdiaghg:inve : 1.95s CPU 1.95s WALL ( 6767 calls) cdiaghg:para : 3.27s CPU 3.32s WALL ( 13534 calls) Called by h_psi: h_psi:vloc : 261.92s CPU 264.33s WALL ( 6884 calls) h_psi:vnl : 31.13s CPU 31.29s WALL ( 6884 calls) add_vuspsi : 14.72s CPU 14.70s WALL ( 6884 calls) General routines calbec : 22.72s CPU 22.95s WALL ( 8639 calls) fft : 0.72s CPU 0.69s WALL ( 480 calls) ffts : 0.05s CPU 0.05s WALL ( 124 calls) fftw : 282.67s CPU 284.95s WALL ( 1453196 calls) interpolate : 0.22s CPU 0.23s WALL ( 124 calls) Parallel routines fft_scatter : 81.87s CPU 82.85s WALL ( 1453800 calls) PWSCF : 8m29.69s CPU 8m42.17s WALL This run was terminated on: 14:27:18 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=