Program PWSCF v.5.4.0 starts on 10Apr2017 at 20:22:54 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 9 9 2 973 947 130 Max 11 10 3 1010 990 169 Sum 721 703 199 71347 69623 10971 bravais-lattice index = 14 lattice parameter (alat) = 5.6372 a.u. unit-cell volume = 721.8068 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 325.0000 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)= 5.637242 celldm(2)= 1.000000 celldm(3)= 4.652543 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 4.652543 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.214936 ) PseudoPot. # 1 for W read from file: /users/gautes/Pseudo/W.rel-pbe-oncvpsp.UPF MD5 check sum: fba24d4693276236030f452adbcbc845 Pseudo is Norm-conserving, Zval = 28.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 W 28.00 183.84000 W ( 1.00) B 3.00 10.81100 B( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.3262713 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.3262713 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.3262713 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.3262713 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.3262713 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.3262713 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.3262713 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.3262713 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.3262713 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.3262713 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.3262713 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.3262713 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 2) = ( 0.0000000 0.0000000 0.0716454), wk = 0.0055096 k( 3) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0165289 k( 4) = ( 0.0000000 0.1049728 0.0716454), wk = 0.0330579 k( 5) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0165289 k( 6) = ( 0.0000000 0.2099456 0.0716454), wk = 0.0330579 k( 7) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0165289 k( 8) = ( 0.0000000 0.3149183 0.0716454), wk = 0.0330579 k( 9) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0165289 k( 10) = ( 0.0000000 0.4198911 0.0716454), wk = 0.0330579 k( 11) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0165289 k( 12) = ( 0.0000000 0.5248639 0.0716454), wk = 0.0330579 k( 13) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0165289 k( 14) = ( 0.0909091 0.1574592 0.0716454), wk = 0.0330579 k( 15) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0330579 k( 16) = ( 0.0909091 0.2624319 0.0716454), wk = 0.0661157 k( 17) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0330579 k( 18) = ( 0.0909091 0.3674047 0.0716454), wk = 0.0661157 k( 19) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0330579 k( 20) = ( 0.0909091 0.4723775 0.0716454), wk = 0.0661157 k( 21) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0165289 k( 22) = ( 0.0909091 0.5773503 0.0716454), wk = 0.0330579 k( 23) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0165289 k( 24) = ( 0.1818182 0.3149183 0.0716454), wk = 0.0330579 k( 25) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0330579 k( 26) = ( 0.1818182 0.4198911 0.0716454), wk = 0.0661157 k( 27) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0330579 k( 28) = ( 0.1818182 0.5248639 0.0716454), wk = 0.0661157 k( 29) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0165289 k( 30) = ( 0.2727273 0.4723775 0.0716454), wk = 0.0330579 k( 31) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0165289 k( 32) = ( 0.2727273 0.5773503 0.0716454), wk = 0.0330579 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0055096 k( 3) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0165289 k( 4) = ( 0.0000000 0.0909091 0.3333333), wk = 0.0330579 k( 5) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0165289 k( 6) = ( 0.0000000 0.1818182 0.3333333), wk = 0.0330579 k( 7) = ( 0.0000000 0.2727273 -0.0000000), wk = 0.0165289 k( 8) = ( 0.0000000 0.2727273 0.3333333), wk = 0.0330579 k( 9) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0165289 k( 10) = ( 0.0000000 0.3636364 0.3333333), wk = 0.0330579 k( 11) = ( 0.0000000 0.4545455 -0.0000000), wk = 0.0165289 k( 12) = ( 0.0000000 0.4545455 0.3333333), wk = 0.0330579 k( 13) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0165289 k( 14) = ( 0.0909091 0.0909091 0.3333333), wk = 0.0330579 k( 15) = ( 0.0909091 0.1818182 -0.0000000), wk = 0.0330579 k( 16) = ( 0.0909091 0.1818182 0.3333333), wk = 0.0661157 k( 17) = ( 0.0909091 0.2727273 -0.0000000), wk = 0.0330579 k( 18) = ( 0.0909091 0.2727273 0.3333333), wk = 0.0661157 k( 19) = ( 0.0909091 0.3636364 -0.0000000), wk = 0.0330579 k( 20) = ( 0.0909091 0.3636364 0.3333333), wk = 0.0661157 k( 21) = ( 0.0909091 0.4545455 -0.0000000), wk = 0.0165289 k( 22) = ( 0.0909091 0.4545455 0.3333333), wk = 0.0330579 k( 23) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0165289 k( 24) = ( 0.1818182 0.1818182 0.3333333), wk = 0.0330579 k( 25) = ( 0.1818182 0.2727273 0.0000000), wk = 0.0330579 k( 26) = ( 0.1818182 0.2727273 0.3333333), wk = 0.0661157 k( 27) = ( 0.1818182 0.3636364 -0.0000000), wk = 0.0330579 k( 28) = ( 0.1818182 0.3636364 0.3333333), wk = 0.0661157 k( 29) = ( 0.2727273 0.2727273 -0.0000000), wk = 0.0165289 k( 30) = ( 0.2727273 0.2727273 0.3333333), wk = 0.0330579 k( 31) = ( 0.2727273 0.3636364 -0.0000000), wk = 0.0165289 k( 32) = ( 0.2727273 0.3636364 0.3333333), wk = 0.0330579 Dense grid: 71347 G-vectors FFT dimensions: ( 36, 36, 160) Smooth grid: 69623 G-vectors FFT dimensions: ( 36, 36, 150) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 266, 164) NL pseudopotentials 0.73 Mb ( 133, 360) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 974) G-vector shells 0.00 Mb ( 492) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.66 Mb ( 266, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.80 Mb ( 360, 2, 164) Arrays for rho mixing 0.47 Mb ( 3888, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 135.72128, renormalised to 136.00000 Starting wfc are 64 randomized atomic wfcs + 100 random wfc total cpu time spent up to now is 13.3 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 total cpu time spent up to now is 109.8 secs total energy = -2225.32471680 Ry Harris-Foulkes estimate = -2227.10827482 Ry estimated scf accuracy < 2.23257710 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-03, avg # of iterations = 3.4 total cpu time spent up to now is 155.0 secs total energy = -2225.17052209 Ry Harris-Foulkes estimate = -2227.91829436 Ry estimated scf accuracy < 6.73672711 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-03, avg # of iterations = 3.2 total cpu time spent up to now is 194.2 secs total energy = -2226.38355571 Ry Harris-Foulkes estimate = -2226.72601642 Ry estimated scf accuracy < 1.35730433 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-04, avg # of iterations = 2.4 total cpu time spent up to now is 226.2 secs total energy = -2226.54261316 Ry Harris-Foulkes estimate = -2226.54838479 Ry estimated scf accuracy < 0.01722082 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 4.1 total cpu time spent up to now is 272.0 secs total energy = -2226.54620063 Ry Harris-Foulkes estimate = -2226.54681820 Ry estimated scf accuracy < 0.00155611 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 2.5 total cpu time spent up to now is 311.3 secs total energy = -2226.54658103 Ry Harris-Foulkes estimate = -2226.54663476 Ry estimated scf accuracy < 0.00018142 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 2.0 total cpu time spent up to now is 343.6 secs total energy = -2226.54661078 Ry Harris-Foulkes estimate = -2226.54661233 Ry estimated scf accuracy < 0.00000548 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-09, avg # of iterations = 2.0 total cpu time spent up to now is 376.9 secs total energy = -2226.54661185 Ry Harris-Foulkes estimate = -2226.54661186 Ry estimated scf accuracy < 0.00000023 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-10, avg # of iterations = 2.2 total cpu time spent up to now is 411.3 secs total energy = -2226.54661191 Ry Harris-Foulkes estimate = -2226.54661190 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 2.0 total cpu time spent up to now is 441.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8631 PWs) bands (ev): -47.1687 -47.1687 -47.1686 -47.1686 -47.1621 -47.1621 -47.1620 -47.1620 -18.5589 -18.5589 -18.5566 -18.5566 -18.5304 -18.5304 -18.5282 -18.5282 -9.0431 -9.0431 -9.0277 -9.0277 -8.8882 -8.8882 -8.8719 -8.8719 -8.5688 -8.5688 -8.5673 -8.5673 -8.5474 -8.5474 -8.5459 -8.5459 -2.6968 -2.6968 -2.6967 -2.6967 -2.6965 -2.6965 -2.6964 -2.6964 -2.6723 -2.6723 -2.6722 -2.6722 -2.6720 -2.6720 -2.6720 -2.6720 -2.6552 -2.6552 -2.6552 -2.6552 -2.6549 -2.6549 -2.6549 -2.6549 -0.4673 -0.4673 -0.4668 -0.4668 -0.4660 -0.4660 -0.4656 -0.4656 -0.4459 -0.4459 -0.4457 -0.4457 -0.4431 -0.4431 -0.4428 -0.4428 -0.4347 -0.4347 -0.4347 -0.4347 -0.4328 -0.4328 -0.4328 -0.4328 -0.4146 -0.4146 -0.4146 -0.4146 -0.4143 -0.4143 -0.4143 -0.4143 11.6946 11.6946 11.9797 11.9797 14.0825 14.0825 15.0767 15.0767 16.8934 16.8934 18.3499 18.3499 20.1907 20.1907 21.2327 21.2327 22.3765 22.3765 22.4103 22.4103 22.5851 22.5851 22.6205 22.6205 23.1072 23.1072 23.4342 23.4342 24.5506 24.5506 24.7173 24.7173 24.9352 24.9352 24.9507 24.9507 25.0118 25.0118 25.3755 25.3755 25.5523 25.5523 25.7623 25.7623 25.8318 25.8318 26.2656 26.2656 26.6541 26.6541 26.7125 26.7125 27.7171 27.7171 27.7647 27.7647 27.9842 27.9842 27.9859 27.9859 28.4854 28.4854 28.5030 28.5030 29.8199 29.8199 30.0363 30.0363 30.8324 30.8324 31.1628 31.1628 31.2362 31.2362 32.0500 32.0500 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0716 ( 8631 PWs) bands (ev): -47.1687 -47.1687 -47.1686 -47.1686 -47.1621 -47.1621 -47.1620 -47.1620 -18.5583 -18.5583 -18.5572 -18.5572 -18.5298 -18.5298 -18.5287 -18.5287 -9.0395 -9.0395 -9.0318 -9.0318 -8.8838 -8.8838 -8.8756 -8.8756 -8.5684 -8.5684 -8.5677 -8.5677 -8.5470 -8.5470 -8.5463 -8.5463 -2.6968 -2.6968 -2.6967 -2.6967 -2.6965 -2.6965 -2.6964 -2.6964 -2.6722 -2.6722 -2.6722 -2.6722 -2.6720 -2.6720 -2.6720 -2.6720 -2.6552 -2.6552 -2.6552 -2.6552 -2.6549 -2.6549 -2.6549 -2.6549 -0.4672 -0.4672 -0.4670 -0.4670 -0.4659 -0.4659 -0.4656 -0.4656 -0.4459 -0.4459 -0.4457 -0.4457 -0.4430 -0.4430 -0.4429 -0.4429 -0.4347 -0.4347 -0.4347 -0.4347 -0.4328 -0.4328 -0.4328 -0.4328 -0.4146 -0.4146 -0.4146 -0.4146 -0.4143 -0.4143 -0.4143 -0.4143 11.7558 11.7558 11.8965 11.8965 14.2962 14.2962 14.7721 14.7721 17.2739 17.2739 17.9620 17.9620 20.5116 20.5116 21.0097 21.0097 22.3850 22.3850 22.4019 22.4019 22.5942 22.5942 22.6119 22.6119 23.1980 23.1980 23.3591 23.3591 24.5909 24.5909 24.7286 24.7286 24.7438 24.7438 24.8393 24.8393 25.3198 25.3198 25.4847 25.4847 25.5508 25.5508 25.6610 25.6610 25.8870 25.8870 26.1313 26.1313 26.8143 26.8143 26.8558 26.8558 27.2147 27.2147 27.3223 27.3223 28.2207 28.2207 28.4438 28.4438 28.4576 28.4576 28.5458 28.5458 30.1392 30.1392 30.1448 30.1448 30.5740 30.5740 30.8028 30.8028 31.4280 31.4280 31.8710 31.8710 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.0804 0.0804 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.0000 ( 8638 PWs) bands (ev): -47.1654 -47.1654 -47.1653 -47.1653 -47.1588 -47.1588 -47.1587 -47.1587 -18.5686 -18.5686 -18.5664 -18.5664 -18.5403 -18.5403 -18.5382 -18.5382 -9.0486 -9.0486 -9.0339 -9.0339 -8.8950 -8.8950 -8.8794 -8.8794 -8.6087 -8.6087 -8.6074 -8.6074 -8.5866 -8.5866 -8.5853 -8.5853 -2.6969 -2.6969 -2.6968 -2.6968 -2.6966 -2.6966 -2.6965 -2.6965 -2.6722 -2.6722 -2.6721 -2.6721 -2.6720 -2.6720 -2.6720 -2.6720 -2.6554 -2.6554 -2.6554 -2.6554 -2.6549 -2.6549 -2.6549 -2.6549 -0.4671 -0.4671 -0.4667 -0.4667 -0.4658 -0.4658 -0.4654 -0.4654 -0.4464 -0.4464 -0.4462 -0.4462 -0.4435 -0.4435 -0.4432 -0.4432 -0.4340 -0.4340 -0.4339 -0.4339 -0.4321 -0.4321 -0.4320 -0.4320 -0.4152 -0.4152 -0.4152 -0.4152 -0.4149 -0.4149 -0.4149 -0.4149 11.8632 11.8632 12.1314 12.1314 14.2516 14.2516 15.1519 15.1519 17.1686 17.1686 18.5426 18.5426 20.2830 20.2830 21.4071 21.4071 21.8985 21.8985 21.9102 21.9102 22.3343 22.3343 22.3778 22.3778 22.8826 22.8826 23.3153 23.3153 24.2769 24.2769 24.4367 24.4367 24.5835 24.5835 24.6895 24.6895 24.8762 24.8762 25.2600 25.2600 25.4138 25.4138 25.5524 25.5524 25.7307 25.7307 25.8220 25.8220 26.6193 26.6193 27.1566 27.1566 27.7915 27.7915 28.0086 28.0086 28.0908 28.0908 28.4672 28.4672 28.7990 28.7990 29.0423 29.0423 29.6941 29.6941 29.9575 29.9575 30.8437 30.8437 31.1272 31.1272 31.7074 31.7074 32.5502 32.5502 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.0716 ( 8653 PWs) bands (ev): -47.1654 -47.1654 -47.1653 -47.1653 -47.1588 -47.1588 -47.1587 -47.1587 -18.5681 -18.5681 -18.5670 -18.5670 -18.5398 -18.5398 -18.5387 -18.5387 -9.0452 -9.0452 -9.0379 -9.0379 -8.8908 -8.8908 -8.8830 -8.8830 -8.6084 -8.6084 -8.6077 -8.6077 -8.5863 -8.5863 -8.5856 -8.5856 -2.6968 -2.6968 -2.6968 -2.6968 -2.6965 -2.6965 -2.6965 -2.6965 -2.6722 -2.6722 -2.6722 -2.6722 -2.6720 -2.6720 -2.6720 -2.6720 -2.6554 -2.6554 -2.6554 -2.6554 -2.6549 -2.6549 -2.6549 -2.6549 -0.4670 -0.4670 -0.4668 -0.4668 -0.4657 -0.4657 -0.4655 -0.4655 -0.4464 -0.4464 -0.4462 -0.4462 -0.4434 -0.4434 -0.4433 -0.4433 -0.4340 -0.4340 -0.4340 -0.4340 -0.4321 -0.4321 -0.4320 -0.4320 -0.4152 -0.4152 -0.4152 -0.4152 -0.4149 -0.4149 -0.4149 -0.4149 11.9213 11.9213 12.0538 12.0538 14.4498 14.4498 14.8851 14.8851 17.5119 17.5119 18.1634 18.1634 20.6179 20.6179 21.1521 21.1521 21.8991 21.8991 21.9056 21.9056 22.3448 22.3448 22.3666 22.3666 23.0184 23.0184 23.2280 23.2280 24.2984 24.2984 24.3709 24.3709 24.6034 24.6034 24.6847 24.6847 24.9623 24.9623 25.1688 25.1688 25.4614 25.4614 25.5118 25.5118 25.7514 25.7514 25.8145 25.8145 26.8050 26.8050 27.2708 27.2708 27.3503 27.3503 27.6219 27.6219 28.4606 28.4606 28.6896 28.6896 28.7778 28.7778 29.0046 29.0046 30.0201 30.0201 30.1296 30.1296 30.5417 30.5417 30.7783 30.7783 31.9045 31.9045 32.3422 32.3422 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7946 0.7946 0.0111 0.0111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.0000 ( 8682 PWs) bands (ev): -47.1565 -47.1565 -47.1564 -47.1564 -47.1500 -47.1500 -47.1499 -47.1499 -18.5946 -18.5946 -18.5928 -18.5928 -18.5673 -18.5673 -18.5655 -18.5655 -9.0686 -9.0686 -9.0562 -9.0562 -8.9232 -8.9232 -8.9107 -8.9107 -8.7033 -8.7033 -8.7015 -8.7015 -8.6840 -8.6840 -8.6828 -8.6828 -2.6969 -2.6969 -2.6969 -2.6969 -2.6967 -2.6967 -2.6966 -2.6966 -2.6720 -2.6720 -2.6720 -2.6720 -2.6720 -2.6720 -2.6719 -2.6719 -2.6558 -2.6558 -2.6558 -2.6558 -2.6549 -2.6549 -2.6549 -2.6549 -0.4666 -0.4666 -0.4663 -0.4663 -0.4654 -0.4654 -0.4650 -0.4650 -0.4477 -0.4477 -0.4475 -0.4475 -0.4445 -0.4445 -0.4443 -0.4443 -0.4320 -0.4320 -0.4320 -0.4320 -0.4301 -0.4301 -0.4300 -0.4300 -0.4168 -0.4168 -0.4168 -0.4168 -0.4167 -0.4167 -0.4167 -0.4167 12.3426 12.3426 12.5601 12.5601 14.7318 14.7318 15.3812 15.3812 17.9293 17.9293 19.0682 19.0682 20.0476 20.0476 20.6298 20.6298 21.1579 21.1579 21.8233 21.8233 21.8561 21.8561 21.9170 21.9170 22.2223 22.2223 23.1066 23.1066 23.5143 23.5143 23.6167 23.6167 23.8295 23.8295 24.2552 24.2552 24.5208 24.5208 24.6985 24.6985 24.8705 24.8705 25.0361 25.0361 26.0255 26.0255 26.3338 26.3338 26.8334 26.8334 27.6727 27.6727 27.7710 27.7710 27.8107 27.8107 28.4263 28.4263 29.0069 29.0069 29.3227 29.3227 29.9831 29.9831 30.2108 30.2108 30.5271 30.5271 30.8359 30.8359 31.2498 31.2498 32.8043 32.8043 33.0866 33.0866 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2099 0.0716 ( 8698 PWs) bands (ev): -47.1565 -47.1565 -47.1564 -47.1564 -47.1499 -47.1499 -47.1499 -47.1499 -18.5942 -18.5942 -18.5933 -18.5933 -18.5668 -18.5668 -18.5659 -18.5659 -9.0657 -9.0657 -9.0595 -9.0595 -8.9199 -8.9199 -8.9136 -8.9136 -8.7029 -8.7029 -8.7020 -8.7020 -8.6837 -8.6837 -8.6831 -8.6831 -2.6969 -2.6969 -2.6969 -2.6969 -2.6966 -2.6966 -2.6966 -2.6966 -2.6720 -2.6720 -2.6720 -2.6720 -2.6719 -2.6719 -2.6719 -2.6719 -2.6558 -2.6558 -2.6558 -2.6558 -2.6549 -2.6549 -2.6549 -2.6549 -0.4666 -0.4666 -0.4664 -0.4664 -0.4652 -0.4652 -0.4651 -0.4651 -0.4476 -0.4476 -0.4475 -0.4475 -0.4445 -0.4445 -0.4444 -0.4444 -0.4320 -0.4320 -0.4320 -0.4320 -0.4301 -0.4301 -0.4301 -0.4301 -0.4168 -0.4168 -0.4168 -0.4168 -0.4167 -0.4167 -0.4167 -0.4167 12.3910 12.3910 12.4990 12.4990 14.8832 14.8832 15.2031 15.2031 18.1785 18.1785 18.7118 18.7118 20.3055 20.3055 20.5615 20.5615 21.2488 21.2488 21.5548 21.5548 21.8427 21.8427 21.8694 21.8694 22.5615 22.5615 22.9442 22.9442 23.5122 23.5122 23.5836 23.5836 23.9445 23.9445 24.1440 24.1440 24.5494 24.5494 24.6392 24.6392 24.9466 24.9466 25.0244 25.0244 26.1529 26.1529 26.3036 26.3036 26.9129 26.9129 27.2925 27.2925 27.7197 27.7197 27.7923 27.7923 28.9403 28.9403 29.0518 29.0518 29.1990 29.1990 29.8410 29.8410 30.3432 30.3432 30.5811 30.5811 30.7481 30.7481 31.0181 31.0181 32.8758 32.8758 33.0835 33.0835 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4396 0.4396 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.0000 ( 8720 PWs) bands (ev): -47.1448 -47.1448 -47.1447 -47.1447 -47.1383 -47.1383 -47.1382 -47.1382 -18.6290 -18.6290 -18.6275 -18.6275 -18.6032 -18.6032 -18.6018 -18.6018 -9.1122 -9.1122 -9.1038 -9.1038 -8.9990 -8.9990 -8.9924 -8.9924 -8.7917 -8.7917 -8.7901 -8.7901 -8.7800 -8.7800 -8.7760 -8.7760 -2.6971 -2.6971 -2.6970 -2.6970 -2.6968 -2.6968 -2.6967 -2.6967 -2.6719 -2.6719 -2.6719 -2.6719 -2.6717 -2.6717 -2.6717 -2.6717 -2.6560 -2.6560 -2.6560 -2.6560 -2.6551 -2.6551 -2.6551 -2.6551 -0.4660 -0.4660 -0.4657 -0.4657 -0.4648 -0.4648 -0.4645 -0.4645 -0.4493 -0.4493 -0.4491 -0.4491 -0.4459 -0.4459 -0.4457 -0.4457 -0.4298 -0.4298 -0.4298 -0.4298 -0.4278 -0.4278 -0.4278 -0.4278 -0.4184 -0.4184 -0.4184 -0.4184 -0.4183 -0.4183 -0.4183 -0.4183 13.0650 13.0650 13.2042 13.2042 15.4611 15.4611 15.7531 15.7531 18.7742 18.7742 18.9406 18.9406 19.2856 19.2856 19.7142 19.7142 21.1415 21.1415 21.2487 21.2487 21.2804 21.2804 21.3629 21.3629 22.2325 22.2325 22.6504 22.6504 22.6897 22.6897 22.8669 22.8669 22.9817 22.9817 23.4639 23.4639 24.2908 24.2908 24.3765 24.3765 24.6030 24.6030 24.6449 24.6449 26.8477 26.8477 27.2876 27.2876 27.5816 27.5816 27.7313 27.7313 27.9034 27.9034 28.2034 28.2034 28.7047 28.7047 29.3660 29.3660 29.5730 29.5730 30.6528 30.6528 30.7772 30.7772 30.9041 30.9041 31.3774 31.3774 31.7535 31.7535 32.0311 32.0311 33.3263 33.3263 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5286 0.5286 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 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 0.3149 0.0716 ( 8707 PWs) bands (ev): -47.1448 -47.1448 -47.1448 -47.1448 -47.1383 -47.1383 -47.1383 -47.1383 -18.6286 -18.6286 -18.6279 -18.6279 -18.6028 -18.6028 -18.6021 -18.6021 -9.1102 -9.1102 -9.1060 -9.1060 -8.9972 -8.9972 -8.9940 -8.9940 -8.7914 -8.7914 -8.7906 -8.7906 -8.7789 -8.7789 -8.7770 -8.7770 -2.6971 -2.6971 -2.6970 -2.6970 -2.6968 -2.6968 -2.6967 -2.6967 -2.6719 -2.6719 -2.6719 -2.6719 -2.6717 -2.6717 -2.6717 -2.6717 -2.6560 -2.6560 -2.6560 -2.6560 -2.6551 -2.6551 -2.6551 -2.6551 -0.4660 -0.4660 -0.4658 -0.4658 -0.4647 -0.4647 -0.4645 -0.4645 -0.4492 -0.4492 -0.4491 -0.4491 -0.4458 -0.4458 -0.4457 -0.4457 -0.4298 -0.4298 -0.4298 -0.4298 -0.4278 -0.4278 -0.4278 -0.4278 -0.4184 -0.4184 -0.4184 -0.4184 -0.4183 -0.4183 -0.4183 -0.4183 13.0976 13.0976 13.1670 13.1670 15.5347 15.5347 15.6804 15.6804 18.8023 18.8023 18.8783 18.8783 19.4123 19.4123 19.6188 19.6188 21.1735 21.1735 21.2360 21.2360 21.2842 21.2842 21.3342 21.3342 22.3258 22.3258 22.5295 22.5295 22.7211 22.7211 22.7732 22.7732 23.1516 23.1516 23.3616 23.3616 24.3456 24.3456 24.4099 24.4099 24.5797 24.5797 24.6232 24.6232 26.9242 26.9242 27.1334 27.1334 27.6072 27.6072 27.6730 27.6730 27.9767 27.9767 28.1337 28.1337 29.0969 29.0969 29.3385 29.3385 29.5195 29.5195 29.9271 29.9271 30.9596 30.9596 31.1891 31.1891 31.3562 31.3562 31.6581 31.6581 32.6190 32.6190 33.1622 33.1622 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.0000 0.4199-0.0000 ( 8728 PWs) bands (ev): -47.1341 -47.1341 -47.1340 -47.1340 -47.1276 -47.1276 -47.1275 -47.1275 -18.6606 -18.6606 -18.6596 -18.6596 -18.6368 -18.6368 -18.6358 -18.6358 -9.1769 -9.1769 -9.1727 -9.1727 -9.1061 -9.1061 -9.1035 -9.1035 -8.8555 -8.8555 -8.8521 -8.8521 -8.8146 -8.8146 -8.8091 -8.8091 -2.6972 -2.6972 -2.6970 -2.6970 -2.6969 -2.6969 -2.6967 -2.6967 -2.6719 -2.6719 -2.6718 -2.6718 -2.6714 -2.6714 -2.6714 -2.6714 -2.6560 -2.6560 -2.6560 -2.6560 -2.6553 -2.6553 -2.6553 -2.6553 -0.4655 -0.4655 -0.4653 -0.4653 -0.4642 -0.4642 -0.4640 -0.4640 -0.4507 -0.4507 -0.4505 -0.4505 -0.4470 -0.4470 -0.4469 -0.4469 -0.4285 -0.4285 -0.4285 -0.4285 -0.4268 -0.4268 -0.4268 -0.4268 -0.4188 -0.4188 -0.4187 -0.4187 -0.4185 -0.4185 -0.4185 -0.4185 13.9431 13.9431 14.0027 14.0027 16.1062 16.1062 16.3727 16.3727 17.4191 17.4191 18.2388 18.2388 19.6662 19.6662 19.8510 19.8510 20.4332 20.4332 20.6973 20.6973 20.8161 20.8161 20.9364 20.9364 21.9719 21.9719 22.0208 22.0208 22.1110 22.1110 22.3016 22.3016 23.0723 23.0723 23.3950 23.3950 23.9123 23.9123 24.3824 24.3824 24.5374 24.5374 24.6234 24.6234 27.1390 27.1390 27.9718 27.9718 28.6753 28.6753 28.7631 28.7631 28.7845 28.7845 28.9550 28.9550 29.3184 29.3184 29.5423 29.5423 29.9297 29.9297 30.5134 30.5134 30.7875 30.7875 31.3033 31.3033 31.4344 31.4344 31.5378 31.5378 32.4604 32.4604 32.9861 32.9861 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.0000 0.4199 0.0716 ( 8722 PWs) bands (ev): -47.1340 -47.1340 -47.1340 -47.1340 -47.1276 -47.1276 -47.1275 -47.1275 -18.6604 -18.6604 -18.6599 -18.6599 -18.6365 -18.6365 -18.6360 -18.6360 -9.1759 -9.1759 -9.1738 -9.1738 -9.1055 -9.1055 -9.1042 -9.1042 -8.8547 -8.8547 -8.8530 -8.8530 -8.8131 -8.8131 -8.8104 -8.8104 -2.6971 -2.6971 -2.6971 -2.6971 -2.6968 -2.6968 -2.6967 -2.6967 -2.6718 -2.6718 -2.6718 -2.6718 -2.6714 -2.6714 -2.6714 -2.6714 -2.6560 -2.6560 -2.6560 -2.6560 -2.6553 -2.6553 -2.6553 -2.6553 -0.4654 -0.4654 -0.4653 -0.4653 -0.4642 -0.4642 -0.4641 -0.4641 -0.4507 -0.4507 -0.4506 -0.4506 -0.4470 -0.4470 -0.4469 -0.4469 -0.4285 -0.4285 -0.4285 -0.4285 -0.4268 -0.4268 -0.4268 -0.4268 -0.4188 -0.4188 -0.4187 -0.4187 -0.4185 -0.4185 -0.4185 -0.4185 13.9579 13.9579 13.9878 13.9878 16.1546 16.1546 16.2817 16.2817 17.6247 17.6247 18.0216 18.0216 19.7335 19.7335 19.8304 19.8304 20.5564 20.5564 20.7231 20.7231 20.7762 20.7762 20.8367 20.8367 21.9618 21.9618 21.9997 21.9997 22.1411 22.1411 22.2354 22.2354 23.1991 23.1991 23.3551 23.3551 24.0358 24.0358 24.2889 24.2889 24.5130 24.5130 24.5512 24.5512 27.3773 27.3773 27.7929 27.7929 28.6635 28.6635 28.7560 28.7560 28.8403 28.8404 28.9081 28.9081 29.4379 29.4379 29.5811 29.5811 29.7989 29.7989 29.9618 29.9618 31.1339 31.1339 31.3503 31.3503 31.5317 31.5317 32.1594 32.1594 32.2277 32.2277 32.7773 32.7773 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 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 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 = 0.0000 0.5249-0.0000 ( 8748 PWs) bands (ev): -47.1277 -47.1277 -47.1276 -47.1276 -47.1212 -47.1212 -47.1212 -47.1212 -18.6794 -18.6794 -18.6787 -18.6787 -18.6570 -18.6570 -18.6563 -18.6563 -9.2253 -9.2253 -9.2235 -9.2235 -9.1783 -9.1783 -9.1774 -9.1774 -8.8802 -8.8802 -8.8769 -8.8769 -8.8245 -8.8245 -8.8200 -8.8200 -2.6972 -2.6972 -2.6971 -2.6971 -2.6968 -2.6968 -2.6967 -2.6967 -2.6718 -2.6718 -2.6718 -2.6718 -2.6712 -2.6712 -2.6712 -2.6712 -2.6558 -2.6558 -2.6558 -2.6558 -2.6556 -2.6556 -2.6556 -2.6556 -0.4651 -0.4651 -0.4650 -0.4650 -0.4639 -0.4639 -0.4638 -0.4638 -0.4515 -0.4515 -0.4514 -0.4514 -0.4477 -0.4477 -0.4476 -0.4476 -0.4282 -0.4282 -0.4282 -0.4282 -0.4270 -0.4270 -0.4270 -0.4270 -0.4182 -0.4182 -0.4182 -0.4182 -0.4180 -0.4180 -0.4180 -0.4180 14.8371 14.8371 14.9223 14.9223 15.8325 15.8325 16.2095 16.2095 17.3728 17.3728 18.2693 18.2693 18.7788 18.7788 19.2614 19.2614 20.1106 20.1106 20.4225 20.4225 20.5629 20.5629 21.0846 21.0846 21.5460 21.5460 21.7768 21.7768 21.8124 21.8124 22.0809 22.0809 23.6199 23.6199 23.6511 23.6511 23.9289 23.9289 24.2914 24.2914 24.4479 24.4479 24.5900 24.5900 26.9877 26.9877 28.8893 28.8893 29.1021 29.1021 29.5831 29.5831 29.6262 29.6262 29.8937 29.8937 30.0160 30.0160 30.1121 30.1121 30.3062 30.3062 30.4611 30.4611 30.5384 30.5384 31.2776 31.2776 31.7165 31.7165 31.8611 31.8611 32.3637 32.3637 32.7657 32.7657 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.0000 0.5249 0.0716 ( 8724 PWs) bands (ev): -47.1276 -47.1276 -47.1276 -47.1276 -47.1212 -47.1212 -47.1212 -47.1212 -18.6792 -18.6792 -18.6789 -18.6789 -18.6568 -18.6568 -18.6565 -18.6565 -9.2248 -9.2248 -9.2239 -9.2239 -9.1781 -9.1781 -9.1776 -9.1776 -8.8795 -8.8795 -8.8778 -8.8778 -8.8233 -8.8233 -8.8210 -8.8210 -2.6971 -2.6971 -2.6971 -2.6971 -2.6968 -2.6968 -2.6967 -2.6967 -2.6718 -2.6718 -2.6718 -2.6718 -2.6712 -2.6712 -2.6712 -2.6712 -2.6558 -2.6558 -2.6558 -2.6558 -2.6556 -2.6556 -2.6556 -2.6556 -0.4651 -0.4651 -0.4650 -0.4650 -0.4639 -0.4639 -0.4638 -0.4638 -0.4515 -0.4515 -0.4514 -0.4514 -0.4477 -0.4477 -0.4476 -0.4476 -0.4282 -0.4282 -0.4282 -0.4282 -0.4270 -0.4270 -0.4270 -0.4270 -0.4182 -0.4182 -0.4182 -0.4182 -0.4180 -0.4180 -0.4180 -0.4180 14.8579 14.8579 14.9005 14.9005 15.9036 15.9036 16.0838 16.0838 17.6053 17.6053 18.0395 18.0395 18.8739 18.8739 19.0967 19.0967 20.3947 20.3947 20.4544 20.4544 20.5378 20.5378 20.8800 20.8800 21.5810 21.5810 21.6808 21.6808 21.9265 21.9265 22.0380 22.0380 23.7118 23.7118 23.7817 23.7817 23.9305 23.9305 24.1618 24.1618 24.3989 24.3989 24.4818 24.4818 27.4045 27.4045 28.3131 28.3131 29.0653 29.0653 29.4019 29.4019 29.7756 29.7756 29.8640 29.8640 30.0681 30.0681 30.1231 30.1231 30.3095 30.3095 30.4333 30.4333 31.1500 31.1500 31.3696 31.3696 31.6539 31.6539 32.0362 32.0362 32.1495 32.1495 32.3928 32.3928 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 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 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 = 0.0909 0.1575-0.0000 ( 8688 PWs) bands (ev): -47.1593 -47.1593 -47.1592 -47.1592 -47.1527 -47.1527 -47.1526 -47.1526 -18.5864 -18.5864 -18.5845 -18.5845 -18.5588 -18.5588 -18.5569 -18.5569 -9.0609 -9.0609 -9.0477 -9.0477 -8.9115 -8.9115 -8.8978 -8.8978 -8.6770 -8.6770 -8.6752 -8.6752 -8.6557 -8.6557 -8.6540 -8.6540 -2.6969 -2.6969 -2.6969 -2.6969 -2.6966 -2.6966 -2.6966 -2.6966 -2.6721 -2.6721 -2.6720 -2.6720 -2.6720 -2.6720 -2.6719 -2.6719 -2.6557 -2.6557 -2.6557 -2.6557 -2.6549 -2.6549 -2.6549 -2.6549 -0.4668 -0.4668 -0.4664 -0.4664 -0.4655 -0.4655 -0.4651 -0.4651 -0.4473 -0.4473 -0.4471 -0.4471 -0.4442 -0.4442 -0.4440 -0.4440 -0.4327 -0.4327 -0.4326 -0.4326 -0.4307 -0.4307 -0.4307 -0.4307 -0.4164 -0.4164 -0.4163 -0.4163 -0.4162 -0.4162 -0.4161 -0.4161 12.1873 12.1873 12.4216 12.4216 14.5763 14.5763 15.3052 15.3052 17.6899 17.6899 18.9058 18.9058 20.3423 20.3423 21.0428 21.0428 21.1244 21.1244 21.7663 21.7663 21.8840 21.8840 21.9162 21.9162 22.4429 22.4429 23.4594 23.4594 23.8262 23.8262 23.9034 23.9034 24.0676 24.0676 24.1224 24.1224 24.5467 24.5467 24.9038 24.9038 25.1353 25.1353 25.3992 25.3992 25.5313 25.5313 26.0462 26.0462 26.7270 26.7270 27.2573 27.2573 27.9302 27.9302 28.1964 28.1964 28.2964 28.2964 29.0262 29.0262 29.3058 29.3058 29.4725 29.4725 29.9767 29.9767 30.3300 30.3300 30.8107 30.8107 31.2161 31.2161 32.5216 32.5216 33.1042 33.1045 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9124 0.9124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.0716 ( 8684 PWs) bands (ev): -47.1593 -47.1593 -47.1592 -47.1592 -47.1527 -47.1527 -47.1527 -47.1527 -18.5860 -18.5860 -18.5850 -18.5850 -18.5583 -18.5583 -18.5573 -18.5573 -9.0578 -9.0578 -9.0512 -9.0512 -8.9079 -8.9079 -8.9010 -8.9010 -8.6768 -8.6768 -8.6755 -8.6755 -8.6555 -8.6555 -8.6542 -8.6542 -2.6969 -2.6969 -2.6969 -2.6969 -2.6966 -2.6966 -2.6966 -2.6966 -2.6721 -2.6721 -2.6720 -2.6720 -2.6720 -2.6720 -2.6720 -2.6720 -2.6557 -2.6557 -2.6557 -2.6557 -2.6549 -2.6549 -2.6549 -2.6549 -0.4667 -0.4667 -0.4665 -0.4665 -0.4654 -0.4654 -0.4652 -0.4652 -0.4472 -0.4472 -0.4471 -0.4471 -0.4441 -0.4441 -0.4440 -0.4440 -0.4327 -0.4327 -0.4326 -0.4326 -0.4307 -0.4307 -0.4307 -0.4307 -0.4164 -0.4164 -0.4163 -0.4163 -0.4162 -0.4162 -0.4161 -0.4161 12.2390 12.2390 12.3551 12.3551 14.7433 14.7433 15.1006 15.1006 17.9696 17.9696 18.5455 18.5455 20.6766 20.6766 21.0122 21.0122 21.1460 21.1460 21.4220 21.4220 21.8748 21.8748 21.8885 21.8885 22.8081 22.8081 23.2746 23.2746 23.7873 23.7873 23.8228 23.8228 24.0857 24.0857 24.1524 24.1524 24.7095 24.7095 24.8635 24.8635 25.1029 25.1029 25.2588 25.2588 25.7566 25.7566 26.0001 26.0001 26.7955 26.7955 27.0471 27.0471 27.8353 27.8353 28.0623 28.0623 28.6917 28.6917 29.0461 29.0461 29.3188 29.3188 29.5268 29.5268 30.0191 30.0191 30.3443 30.3443 30.6596 30.6596 30.9995 30.9995 32.6649 32.6649 33.0025 33.0025 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.0000 ( 8715 PWs) bands (ev): -47.1490 -47.1490 -47.1489 -47.1489 -47.1425 -47.1425 -47.1424 -47.1424 -18.6167 -18.6167 -18.6150 -18.6150 -18.5903 -18.5903 -18.5886 -18.5886 -9.0900 -9.0900 -9.0799 -9.0799 -8.9596 -8.9596 -8.9507 -8.9507 -8.7693 -8.7693 -8.7670 -8.7670 -8.7576 -8.7576 -8.7558 -8.7558 -2.6970 -2.6970 -2.6970 -2.6970 -2.6968 -2.6968 -2.6967 -2.6967 -2.6720 -2.6720 -2.6719 -2.6719 -2.6718 -2.6718 -2.6717 -2.6717 -2.6560 -2.6560 -2.6560 -2.6560 -2.6551 -2.6551 -2.6551 -2.6551 -0.4662 -0.4662 -0.4659 -0.4659 -0.4650 -0.4650 -0.4646 -0.4646 -0.4487 -0.4487 -0.4485 -0.4485 -0.4454 -0.4454 -0.4452 -0.4452 -0.4306 -0.4306 -0.4305 -0.4305 -0.4286 -0.4286 -0.4285 -0.4285 -0.4180 -0.4180 -0.4180 -0.4180 -0.4178 -0.4178 -0.4178 -0.4178 12.7889 12.7889 12.9580 12.9580 15.1811 15.1811 15.6159 15.6159 18.6112 18.6112 19.5225 19.5225 19.5530 19.5530 19.8363 19.8363 20.5424 20.5424 21.2434 21.2434 21.5784 21.5784 21.7067 21.7067 22.2593 22.2593 23.0120 23.0120 23.1101 23.1101 23.2311 23.2311 23.3391 23.3391 23.6599 23.6599 24.0767 24.0767 24.2167 24.2167 24.7988 24.7988 25.0009 25.0009 25.9290 25.9290 26.8485 26.8485 27.0870 27.0870 27.3126 27.3126 27.8595 27.8595 28.5997 28.5997 28.6642 28.6642 29.5533 29.5533 29.6867 29.6867 30.2954 30.2954 30.4429 30.4429 30.6847 30.6847 31.5380 31.5380 31.6646 31.6646 32.8030 32.8030 33.2755 33.2755 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1515 0.1515 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.0716 ( 8705 PWs) bands (ev): -47.1490 -47.1490 -47.1489 -47.1489 -47.1425 -47.1425 -47.1424 -47.1424 -18.6163 -18.6163 -18.6154 -18.6154 -18.5899 -18.5899 -18.5889 -18.5889 -9.0876 -9.0876 -9.0825 -9.0825 -8.9572 -8.9572 -8.9527 -8.9527 -8.7690 -8.7690 -8.7673 -8.7673 -8.7577 -8.7577 -8.7557 -8.7557 -2.6970 -2.6970 -2.6970 -2.6970 -2.6967 -2.6967 -2.6967 -2.6967 -2.6720 -2.6720 -2.6719 -2.6719 -2.6718 -2.6718 -2.6717 -2.6717 -2.6560 -2.6560 -2.6560 -2.6560 -2.6551 -2.6551 -2.6551 -2.6551 -0.4662 -0.4662 -0.4660 -0.4660 -0.4649 -0.4649 -0.4647 -0.4647 -0.4487 -0.4487 -0.4485 -0.4485 -0.4453 -0.4453 -0.4452 -0.4452 -0.4306 -0.4306 -0.4305 -0.4305 -0.4286 -0.4286 -0.4285 -0.4285 -0.4180 -0.4180 -0.4180 -0.4180 -0.4178 -0.4178 -0.4178 -0.4178 12.8277 12.8277 12.9119 12.9119 15.2870 15.2870 15.5031 15.5031 18.7739 18.7739 19.1527 19.1527 19.7492 19.7492 19.8196 19.8196 20.7243 20.7243 21.0704 21.0704 21.5864 21.5864 21.6285 21.6285 22.5010 22.5010 22.8492 22.8492 23.1680 23.1680 23.2386 23.2386 23.3565 23.3565 23.4653 23.4653 24.1813 24.1813 24.4154 24.4154 24.6051 24.6051 24.9823 24.9823 26.1042 26.1042 26.6346 26.6346 27.0746 27.0746 27.2573 27.2573 28.1172 28.1172 28.4061 28.4061 28.9798 28.9798 29.4165 29.4165 29.7065 29.7065 30.0221 30.0221 30.4826 30.4826 30.6847 30.6847 31.5409 31.5409 31.6772 31.6772 33.1515 33.1515 33.2804 33.2805 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9121 0.9121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.0000 ( 8735 PWs) bands (ev): -47.1378 -47.1378 -47.1377 -47.1377 -47.1313 -47.1313 -47.1312 -47.1312 -18.6497 -18.6497 -18.6482 -18.6482 -18.6251 -18.6251 -18.6236 -18.6236 -9.1409 -9.1409 -9.1351 -9.1351 -9.0528 -9.0528 -9.0488 -9.0488 -8.8499 -8.8499 -8.8454 -8.8454 -8.8211 -8.8211 -8.8153 -8.8153 -2.6971 -2.6971 -2.6970 -2.6970 -2.6969 -2.6969 -2.6967 -2.6967 -2.6720 -2.6720 -2.6718 -2.6718 -2.6716 -2.6716 -2.6714 -2.6714 -2.6561 -2.6561 -2.6561 -2.6561 -2.6553 -2.6553 -2.6553 -2.6553 -0.4656 -0.4656 -0.4654 -0.4654 -0.4644 -0.4644 -0.4641 -0.4641 -0.4502 -0.4502 -0.4500 -0.4500 -0.4466 -0.4466 -0.4464 -0.4464 -0.4290 -0.4290 -0.4288 -0.4288 -0.4271 -0.4271 -0.4270 -0.4270 -0.4190 -0.4190 -0.4189 -0.4189 -0.4188 -0.4188 -0.4186 -0.4186 13.5921 13.5921 13.6780 13.6780 16.0041 16.0041 16.0422 16.0422 18.1698 18.1698 18.6195 18.6195 19.6226 19.6226 20.0406 20.0406 20.2721 20.2721 20.6698 20.6698 20.9799 20.9799 21.0230 21.0230 22.2704 22.2704 22.3480 22.3480 22.4586 22.4586 22.5731 22.5731 23.0306 23.0306 23.1591 23.1591 23.7486 23.7486 24.2874 24.2874 24.4497 24.4497 24.7307 24.7307 26.6810 26.6810 26.8543 26.8543 27.9475 27.9475 28.2695 28.2695 28.3768 28.3768 29.1946 29.1946 29.2358 29.2358 29.8613 29.8613 30.0407 30.0407 30.5372 30.5372 30.8013 30.8013 31.1667 31.1667 31.7705 31.7705 31.8896 31.8896 32.7295 32.7295 33.4059 33.4059 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.0909 0.3674 0.0716 ( 8726 PWs) bands (ev): -47.1378 -47.1378 -47.1377 -47.1377 -47.1313 -47.1313 -47.1312 -47.1312 -18.6495 -18.6495 -18.6484 -18.6484 -18.6249 -18.6249 -18.6238 -18.6238 -9.1395 -9.1395 -9.1366 -9.1366 -9.0520 -9.0520 -9.0495 -9.0495 -8.8495 -8.8495 -8.8459 -8.8459 -8.8196 -8.8196 -8.8166 -8.8166 -2.6971 -2.6971 -2.6971 -2.6971 -2.6968 -2.6968 -2.6967 -2.6967 -2.6720 -2.6720 -2.6718 -2.6718 -2.6716 -2.6716 -2.6714 -2.6714 -2.6561 -2.6561 -2.6561 -2.6561 -2.6553 -2.6553 -2.6553 -2.6553 -0.4656 -0.4656 -0.4655 -0.4655 -0.4643 -0.4643 -0.4642 -0.4642 -0.4502 -0.4502 -0.4501 -0.4501 -0.4466 -0.4466 -0.4464 -0.4464 -0.4290 -0.4290 -0.4288 -0.4288 -0.4271 -0.4271 -0.4270 -0.4270 -0.4190 -0.4190 -0.4189 -0.4189 -0.4188 -0.4188 -0.4186 -0.4186 13.6129 13.6129 13.6558 13.6558 16.0139 16.0139 16.0331 16.0331 18.2646 18.2646 18.4838 18.4838 19.7338 19.7338 19.9242 19.9242 20.3925 20.3925 20.5787 20.5787 20.9856 20.9856 21.0335 21.0335 22.2898 22.2898 22.3347 22.3347 22.4658 22.4658 22.5247 22.5247 23.0740 23.0740 23.1465 23.1465 23.8680 23.8680 24.1973 24.1973 24.4185 24.4185 24.6841 24.6841 26.7520 26.7520 27.0483 27.0483 27.6997 27.6997 28.0585 28.0585 28.7243 28.7243 29.0080 29.0080 29.4086 29.4086 29.7656 29.7656 30.0332 30.0332 30.1554 30.1554 31.0873 31.0873 31.2477 31.2477 31.8389 31.8389 32.1233 32.1233 32.8223 32.8223 33.2388 33.2388 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.0909 0.4724-0.0000 ( 8729 PWs) bands (ev): -47.1292 -47.1292 -47.1291 -47.1291 -47.1227 -47.1227 -47.1227 -47.1227 -18.6751 -18.6751 -18.6735 -18.6735 -18.6522 -18.6522 -18.6507 -18.6507 -9.1965 -9.1965 -9.1938 -9.1938 -9.1441 -9.1441 -9.1407 -9.1407 -8.8950 -8.8950 -8.8903 -8.8903 -8.8418 -8.8418 -8.8368 -8.8368 -2.6972 -2.6972 -2.6971 -2.6971 -2.6968 -2.6968 -2.6967 -2.6967 -2.6719 -2.6719 -2.6717 -2.6717 -2.6714 -2.6714 -2.6712 -2.6712 -2.6561 -2.6561 -2.6561 -2.6561 -2.6556 -2.6556 -2.6555 -2.6555 -0.4651 -0.4651 -0.4650 -0.4650 -0.4639 -0.4639 -0.4638 -0.4638 -0.4513 -0.4513 -0.4512 -0.4512 -0.4475 -0.4475 -0.4473 -0.4473 -0.4285 -0.4285 -0.4282 -0.4282 -0.4271 -0.4271 -0.4268 -0.4268 -0.4187 -0.4187 -0.4185 -0.4185 -0.4184 -0.4184 -0.4183 -0.4183 14.4922 14.4922 14.5419 14.5419 16.1939 16.1939 16.8569 16.8569 17.0019 17.0019 18.0258 18.0258 19.3822 19.3822 19.8137 19.8137 20.0848 20.0848 20.1795 20.1795 20.3464 20.3464 21.1199 21.1199 21.7490 21.7490 21.8988 21.8988 22.0795 22.0795 22.2378 22.2378 23.1848 23.1848 23.3765 23.3765 23.5666 23.5666 24.3512 24.3512 24.4048 24.4048 24.6994 24.6994 26.4924 26.4924 28.0233 28.0233 28.7484 28.7484 29.1448 29.1448 29.2614 29.2614 29.7598 29.7598 29.9061 29.9061 30.1850 30.1850 30.4562 30.4562 30.6131 30.6131 30.7714 30.7714 31.5129 31.5129 31.8026 31.8026 31.9366 31.9366 32.7536 32.7536 33.0033 33.0033 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.0909 0.4724 0.0716 ( 8734 PWs) bands (ev): -47.1292 -47.1292 -47.1292 -47.1292 -47.1227 -47.1227 -47.1227 -47.1227 -18.6750 -18.6750 -18.6736 -18.6736 -18.6521 -18.6521 -18.6507 -18.6507 -9.1960 -9.1960 -9.1944 -9.1944 -9.1440 -9.1440 -9.1408 -9.1408 -8.8945 -8.8945 -8.8909 -8.8909 -8.8406 -8.8406 -8.8380 -8.8380 -2.6972 -2.6972 -2.6971 -2.6971 -2.6968 -2.6968 -2.6968 -2.6968 -2.6719 -2.6719 -2.6717 -2.6717 -2.6714 -2.6714 -2.6712 -2.6712 -2.6561 -2.6561 -2.6561 -2.6561 -2.6556 -2.6556 -2.6555 -2.6555 -0.4651 -0.4651 -0.4650 -0.4650 -0.4639 -0.4639 -0.4638 -0.4638 -0.4513 -0.4513 -0.4512 -0.4512 -0.4475 -0.4475 -0.4474 -0.4474 -0.4285 -0.4285 -0.4282 -0.4282 -0.4271 -0.4271 -0.4268 -0.4268 -0.4187 -0.4187 -0.4185 -0.4185 -0.4184 -0.4184 -0.4183 -0.4183 14.5046 14.5046 14.5295 14.5295 16.2788 16.2788 16.5281 16.5281 17.4123 17.4123 17.8412 17.8412 19.4585 19.4585 19.6538 19.6538 20.0771 20.0771 20.1571 20.1571 20.6067 20.6067 20.9698 20.9698 21.7890 21.7890 21.8863 21.8863 22.0876 22.0876 22.1852 22.1852 23.2516 23.2516 23.3636 23.3636 23.7395 23.7395 24.1376 24.1376 24.4238 24.4238 24.5839 24.5839 26.9321 26.9321 27.7191 27.7191 28.5638 28.5638 28.8285 28.8285 29.6274 29.6274 29.8592 29.8592 29.9092 29.9092 30.1468 30.1468 30.3885 30.3885 30.5033 30.5033 31.2060 31.2060 31.5549 31.5549 31.7836 31.7836 32.0684 32.0684 32.5847 32.5847 32.7113 32.7113 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.0909 0.5774-0.0000 ( 8754 PWs) bands (ev): -47.1260 -47.1260 -47.1260 -47.1260 -47.1195 -47.1195 -47.1195 -47.1195 -18.6845 -18.6845 -18.6830 -18.6830 -18.6624 -18.6624 -18.6609 -18.6609 -9.2204 -9.2204 -9.2185 -9.2185 -9.1807 -9.1807 -9.1769 -9.1769 -8.9074 -8.9074 -8.9031 -8.9031 -8.8470 -8.8470 -8.8428 -8.8428 -2.6972 -2.6972 -2.6971 -2.6971 -2.6968 -2.6968 -2.6967 -2.6967 -2.6719 -2.6719 -2.6717 -2.6717 -2.6713 -2.6713 -2.6711 -2.6711 -2.6559 -2.6559 -2.6559 -2.6559 -2.6558 -2.6558 -2.6557 -2.6557 -0.4649 -0.4649 -0.4649 -0.4649 -0.4638 -0.4638 -0.4637 -0.4637 -0.4517 -0.4517 -0.4516 -0.4516 -0.4478 -0.4478 -0.4477 -0.4477 -0.4285 -0.4285 -0.4281 -0.4281 -0.4274 -0.4274 -0.4271 -0.4271 -0.4183 -0.4183 -0.4182 -0.4182 -0.4180 -0.4180 -0.4179 -0.4179 15.2308 15.2308 15.2513 15.2513 15.7687 15.7687 15.9477 15.9477 17.7827 17.7827 18.4815 18.4815 18.5687 18.5687 18.8557 18.8557 20.0029 20.0029 20.1164 20.1164 20.3815 20.3815 21.2498 21.2498 21.5730 21.5730 21.7233 21.7233 21.9778 21.9778 22.1062 22.1062 23.1085 23.1085 23.6419 23.6419 23.9601 23.9601 24.1760 24.1760 24.3382 24.3382 24.7215 24.7215 26.3995 26.3995 28.9607 28.9607 29.1523 29.1523 29.4377 29.4377 29.6719 29.6719 29.8637 29.8637 29.9574 29.9574 30.4315 30.4315 30.6172 30.6172 30.6950 30.6950 30.8679 30.8679 31.4721 31.4721 32.0942 32.0942 32.1467 32.1467 32.3871 32.3871 32.8440 32.8440 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.0909 0.5774 0.0716 ( 8741 PWs) bands (ev): -47.1260 -47.1260 -47.1260 -47.1260 -47.1195 -47.1195 -47.1195 -47.1195 -18.6845 -18.6845 -18.6830 -18.6830 -18.6624 -18.6624 -18.6609 -18.6609 -9.2202 -9.2202 -9.2186 -9.2186 -9.1807 -9.1807 -9.1769 -9.1769 -8.9070 -8.9070 -8.9036 -8.9036 -8.8460 -8.8460 -8.8438 -8.8438 -2.6972 -2.6972 -2.6971 -2.6971 -2.6968 -2.6968 -2.6967 -2.6967 -2.6719 -2.6719 -2.6717 -2.6717 -2.6713 -2.6713 -2.6711 -2.6711 -2.6559 -2.6559 -2.6559 -2.6559 -2.6558 -2.6558 -2.6557 -2.6557 -0.4649 -0.4649 -0.4649 -0.4649 -0.4637 -0.4637 -0.4637 -0.4637 -0.4517 -0.4517 -0.4516 -0.4516 -0.4478 -0.4478 -0.4477 -0.4477 -0.4285 -0.4285 -0.4281 -0.4281 -0.4274 -0.4274 -0.4271 -0.4271 -0.4183 -0.4183 -0.4182 -0.4182 -0.4180 -0.4180 -0.4179 -0.4179 15.2385 15.2385 15.2513 15.2513 15.7995 15.7995 15.8890 15.8890 17.9479 17.9479 18.2921 18.2921 18.6398 18.6398 18.7867 18.7867 19.9971 19.9971 20.0390 20.0390 20.6498 20.6498 21.0467 21.0467 21.6296 21.6296 21.7410 21.7410 21.9654 21.9654 22.0724 22.0724 23.2800 23.2800 23.5593 23.5593 24.0643 24.0643 24.1359 24.1359 24.2906 24.2906 24.4863 24.4863 26.9344 26.9344 27.9806 27.9806 29.3957 29.3957 29.5012 29.5012 29.8411 29.8411 29.8742 29.8742 30.0332 30.0332 30.4163 30.4163 30.6890 30.6890 30.8225 30.8225 31.0409 31.0409 31.5038 31.5038 31.9782 31.9782 32.1534 32.1534 32.3403 32.3403 32.4858 32.4858 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.1818 0.3149-0.0000 ( 8734 PWs) bands (ev): -47.1392 -47.1392 -47.1391 -47.1391 -47.1327 -47.1327 -47.1326 -47.1326 -18.6457 -18.6457 -18.6438 -18.6438 -18.6208 -18.6208 -18.6189 -18.6189 -9.1215 -9.1215 -9.1148 -9.1148 -9.0230 -9.0230 -9.0183 -9.0183 -8.8548 -8.8548 -8.8494 -8.8494 -8.8337 -8.8337 -8.8280 -8.8280 -2.6971 -2.6971 -2.6970 -2.6970 -2.6969 -2.6969 -2.6967 -2.6967 -2.6720 -2.6720 -2.6718 -2.6718 -2.6716 -2.6716 -2.6714 -2.6714 -2.6562 -2.6562 -2.6562 -2.6562 -2.6553 -2.6553 -2.6553 -2.6553 -0.4657 -0.4657 -0.4654 -0.4654 -0.4644 -0.4644 -0.4642 -0.4642 -0.4500 -0.4500 -0.4498 -0.4498 -0.4464 -0.4464 -0.4462 -0.4462 -0.4292 -0.4292 -0.4290 -0.4290 -0.4273 -0.4273 -0.4271 -0.4271 -0.4191 -0.4191 -0.4189 -0.4189 -0.4188 -0.4188 -0.4187 -0.4187 13.4728 13.4728 13.5699 13.5699 15.8807 15.8807 16.0186 16.0186 18.8574 18.8574 18.8670 18.8670 19.5617 19.5617 19.5906 19.5906 20.1771 20.1771 20.4684 20.4684 21.0746 21.0746 21.2839 21.2839 22.3851 22.3851 22.4889 22.4889 22.7171 22.7171 22.8857 22.8857 22.9490 22.9490 23.1624 23.1624 23.2893 23.2893 24.1743 24.1743 24.4035 24.4035 25.4055 25.4055 25.5771 25.5771 26.3876 26.3876 27.7169 27.7169 28.0199 28.0199 28.1276 28.1276 29.3468 29.3468 29.5339 29.5339 29.9395 29.9395 30.2826 30.2826 30.5992 30.5992 30.6494 30.6494 31.0363 31.0363 32.4119 32.4119 32.5860 32.5860 33.0165 33.0165 33.4925 33.4925 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.1818 0.3149 0.0716 ( 8727 PWs) bands (ev): -47.1392 -47.1392 -47.1391 -47.1391 -47.1327 -47.1327 -47.1326 -47.1326 -18.6455 -18.6455 -18.6440 -18.6440 -18.6206 -18.6206 -18.6191 -18.6191 -9.1200 -9.1199 -9.1165 -9.1165 -9.0221 -9.0221 -9.0192 -9.0192 -8.8546 -8.8546 -8.8498 -8.8498 -8.8323 -8.8323 -8.8291 -8.8291 -2.6971 -2.6971 -2.6971 -2.6971 -2.6968 -2.6968 -2.6968 -2.6968 -2.6720 -2.6720 -2.6718 -2.6718 -2.6716 -2.6716 -2.6714 -2.6714 -2.6562 -2.6562 -2.6562 -2.6562 -2.6553 -2.6553 -2.6553 -2.6553 -0.4656 -0.4656 -0.4655 -0.4655 -0.4644 -0.4644 -0.4642 -0.4642 -0.4500 -0.4500 -0.4498 -0.4498 -0.4464 -0.4464 -0.4462 -0.4462 -0.4292 -0.4292 -0.4290 -0.4290 -0.4273 -0.4273 -0.4271 -0.4271 -0.4191 -0.4191 -0.4189 -0.4189 -0.4188 -0.4188 -0.4187 -0.4187 13.4961 13.4961 13.5446 13.5446 15.9160 15.9160 15.9850 15.9850 18.8585 18.8585 18.8659 18.8659 19.5725 19.5725 19.5955 19.5955 20.2223 20.2223 20.3616 20.3616 21.1490 21.1490 21.2496 21.2496 22.3969 22.3969 22.4507 22.4507 22.7409 22.7409 22.8832 22.8832 22.9753 22.9753 23.0901 23.0901 23.4861 23.4861 23.9986 23.9986 24.4342 24.4342 25.0510 25.0510 25.9630 25.9630 26.6886 26.6886 27.2624 27.2624 27.7796 27.7796 28.6630 28.6630 29.1008 29.1008 29.5673 29.5673 29.7958 29.7958 30.3780 30.3780 30.5402 30.5402 30.8235 30.8235 30.9910 30.9910 32.4630 32.4630 32.6148 32.6148 33.2750 33.2750 33.4761 33.4761 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8775 0.8775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.0000 ( 8749 PWs) bands (ev): -47.1301 -47.1301 -47.1301 -47.1301 -47.1237 -47.1237 -47.1236 -47.1236 -18.6724 -18.6724 -18.6701 -18.6701 -18.6492 -18.6492 -18.6469 -18.6469 -9.1571 -9.1571 -9.1539 -9.1539 -9.0997 -9.0997 -9.0941 -9.0941 -8.9288 -8.9288 -8.9221 -8.9221 -8.8782 -8.8782 -8.8728 -8.8728 -2.6972 -2.6972 -2.6971 -2.6971 -2.6969 -2.6969 -2.6967 -2.6967 -2.6720 -2.6720 -2.6717 -2.6717 -2.6715 -2.6715 -2.6711 -2.6711 -2.6563 -2.6563 -2.6563 -2.6563 -2.6557 -2.6557 -2.6556 -2.6556 -0.4651 -0.4651 -0.4649 -0.4649 -0.4639 -0.4639 -0.4637 -0.4637 -0.4512 -0.4512 -0.4510 -0.4510 -0.4474 -0.4474 -0.4472 -0.4472 -0.4287 -0.4287 -0.4283 -0.4283 -0.4271 -0.4271 -0.4268 -0.4268 -0.4191 -0.4191 -0.4190 -0.4190 -0.4187 -0.4187 -0.4186 -0.4186 14.3172 14.3172 14.3439 14.3439 16.5017 16.5017 16.7755 16.7755 17.6866 17.6866 17.9292 17.9292 19.1563 19.1563 19.8567 19.8567 20.1483 20.1483 20.4617 20.4617 20.6065 20.6065 20.9628 20.9628 21.7969 21.7969 21.8632 21.8632 22.2921 22.2921 22.5276 22.5276 22.8926 22.8926 23.0159 23.0159 23.2201 23.2201 24.1076 24.1076 24.2399 24.2399 25.2935 25.2935 25.8223 25.8223 26.5976 26.5976 28.3902 28.3902 28.6025 28.6025 28.6462 28.6462 29.7161 29.7161 30.3853 30.3853 30.4706 30.4706 30.6764 30.6764 30.8080 30.8080 31.0209 31.0209 31.6538 31.6538 32.5045 32.5045 32.9003 32.9003 33.5155 33.5155 33.7612 33.7612 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.1818 0.4199 0.0716 ( 8735 PWs) bands (ev): -47.1301 -47.1301 -47.1301 -47.1301 -47.1236 -47.1236 -47.1236 -47.1236 -18.6723 -18.6723 -18.6702 -18.6702 -18.6491 -18.6491 -18.6470 -18.6470 -9.1564 -9.1564 -9.1547 -9.1547 -9.0997 -9.0997 -9.0942 -9.0942 -8.9286 -8.9286 -8.9225 -8.9225 -8.8769 -8.8769 -8.8740 -8.8740 -2.6972 -2.6972 -2.6971 -2.6971 -2.6968 -2.6968 -2.6968 -2.6968 -2.6720 -2.6720 -2.6717 -2.6717 -2.6715 -2.6715 -2.6711 -2.6711 -2.6563 -2.6563 -2.6563 -2.6563 -2.6557 -2.6557 -2.6556 -2.6556 -0.4651 -0.4651 -0.4650 -0.4650 -0.4639 -0.4639 -0.4637 -0.4637 -0.4512 -0.4512 -0.4510 -0.4510 -0.4474 -0.4474 -0.4472 -0.4472 -0.4287 -0.4287 -0.4283 -0.4283 -0.4271 -0.4271 -0.4268 -0.4268 -0.4191 -0.4191 -0.4190 -0.4190 -0.4187 -0.4187 -0.4186 -0.4186 14.3240 14.3240 14.3374 14.3374 16.5554 16.5554 16.6882 16.6882 17.7699 17.7699 17.8864 17.8864 19.2899 19.2899 19.6242 19.6242 20.2036 20.2036 20.3405 20.3405 20.7901 20.7901 20.9393 20.9393 21.7962 21.7962 21.8565 21.8565 22.3329 22.3329 22.4612 22.4612 22.8730 22.8730 23.0269 23.0269 23.4226 23.4226 23.8582 23.8582 24.4182 24.4182 24.8486 24.8486 26.4015 26.4015 26.8019 26.8019 27.7442 27.7442 27.9795 27.9795 29.4917 29.4917 29.8598 29.8598 30.3695 30.3695 30.4572 30.4572 30.6424 30.6424 30.7213 30.7213 31.2129 31.2129 31.5504 31.5504 32.5785 32.5785 32.8073 32.8073 33.4862 33.4862 33.6542 33.6542 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.1818 0.5249-0.0000 ( 8728 PWs) bands (ev): -47.1247 -47.1247 -47.1247 -47.1247 -47.1183 -47.1183 -47.1182 -47.1182 -18.6883 -18.6883 -18.6857 -18.6857 -18.6663 -18.6663 -18.6636 -18.6636 -9.1831 -9.1831 -9.1805 -9.1805 -9.1520 -9.1520 -9.1441 -9.1441 -8.9662 -8.9662 -8.9602 -8.9602 -8.8980 -8.8980 -8.8942 -8.8942 -2.6972 -2.6972 -2.6971 -2.6971 -2.6968 -2.6968 -2.6968 -2.6968 -2.6720 -2.6720 -2.6717 -2.6717 -2.6713 -2.6713 -2.6710 -2.6710 -2.6563 -2.6563 -2.6563 -2.6563 -2.6559 -2.6559 -2.6559 -2.6559 -0.4647 -0.4647 -0.4646 -0.4646 -0.4635 -0.4635 -0.4634 -0.4634 -0.4519 -0.4519 -0.4517 -0.4517 -0.4479 -0.4479 -0.4477 -0.4477 -0.4288 -0.4288 -0.4283 -0.4283 -0.4277 -0.4277 -0.4272 -0.4272 -0.4186 -0.4186 -0.4185 -0.4185 -0.4182 -0.4182 -0.4181 -0.4181 15.1807 15.1807 15.2382 15.2382 16.2937 16.2937 16.5413 16.5413 17.7855 17.7855 17.9150 17.9150 18.8134 18.8134 19.1461 19.1461 19.5547 19.5547 19.7051 19.7051 20.8981 20.8981 21.4130 21.4130 21.4596 21.4596 21.7282 21.7282 21.9085 21.9085 22.2179 22.2179 22.6981 22.6981 23.3526 23.3526 23.4304 23.4304 23.9195 23.9195 24.3452 24.3452 25.3107 25.3107 25.5966 25.5966 28.0222 28.0222 28.5704 28.5704 29.1804 29.1804 29.3638 29.3638 29.5293 29.5293 30.2518 30.2518 30.3265 30.3265 30.6726 30.6726 31.1166 31.1166 31.4718 31.4718 32.0500 32.0500 32.6524 32.6524 32.8182 32.8182 32.9691 32.9691 33.3969 33.3969 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.1818 0.5249 0.0716 ( 8746 PWs) bands (ev): -47.1247 -47.1247 -47.1247 -47.1247 -47.1183 -47.1183 -47.1183 -47.1183 -18.6883 -18.6883 -18.6857 -18.6857 -18.6662 -18.6662 -18.6636 -18.6636 -9.1831 -9.1831 -9.1805 -9.1805 -9.1520 -9.1520 -9.1441 -9.1441 -8.9660 -8.9660 -8.9605 -8.9605 -8.8970 -8.8970 -8.8951 -8.8951 -2.6972 -2.6972 -2.6972 -2.6972 -2.6968 -2.6968 -2.6968 -2.6968 -2.6720 -2.6720 -2.6717 -2.6717 -2.6713 -2.6713 -2.6710 -2.6710 -2.6563 -2.6563 -2.6563 -2.6563 -2.6559 -2.6559 -2.6559 -2.6559 -0.4647 -0.4647 -0.4647 -0.4647 -0.4635 -0.4635 -0.4634 -0.4634 -0.4519 -0.4519 -0.4517 -0.4517 -0.4479 -0.4479 -0.4477 -0.4477 -0.4288 -0.4288 -0.4283 -0.4283 -0.4277 -0.4277 -0.4272 -0.4272 -0.4186 -0.4186 -0.4185 -0.4185 -0.4182 -0.4182 -0.4181 -0.4181 15.1947 15.1947 15.2237 15.2237 16.3468 16.3468 16.4695 16.4695 17.8253 17.8253 17.8913 17.8913 18.9293 18.9293 19.1329 19.1329 19.4945 19.4945 19.5950 19.5950 21.0377 21.0377 21.2497 21.2497 21.5977 21.5977 21.7113 21.7113 21.9577 21.9577 22.1036 22.1036 22.8373 22.8373 23.0995 23.0995 23.6783 23.6783 23.9014 23.9014 24.3922 24.3922 24.7265 24.7265 26.4429 26.4429 27.5148 27.5148 28.3910 28.3910 28.7517 28.7517 29.8053 29.8053 30.0139 30.0139 30.2290 30.2290 30.5287 30.5287 30.6357 30.6357 31.0084 31.0084 31.4672 31.4672 31.7860 31.7860 32.6259 32.6259 32.7950 32.7950 32.9708 32.9708 33.1560 33.1560 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.2727 0.4724-0.0000 ( 8732 PWs) bands (ev): -47.1242 -47.1242 -47.1242 -47.1242 -47.1178 -47.1178 -47.1178 -47.1178 -18.6896 -18.6896 -18.6866 -18.6866 -18.6676 -18.6676 -18.6645 -18.6645 -9.1509 -9.1509 -9.1488 -9.1488 -9.1279 -9.1279 -9.1176 -9.1176 -9.0075 -9.0075 -9.0004 -9.0004 -8.9312 -8.9312 -8.9270 -8.9270 -2.6972 -2.6972 -2.6972 -2.6972 -2.6968 -2.6968 -2.6968 -2.6968 -2.6721 -2.6721 -2.6717 -2.6717 -2.6713 -2.6713 -2.6709 -2.6709 -2.6564 -2.6564 -2.6564 -2.6564 -2.6560 -2.6560 -2.6560 -2.6560 -0.4646 -0.4646 -0.4645 -0.4645 -0.4634 -0.4634 -0.4633 -0.4633 -0.4520 -0.4520 -0.4517 -0.4517 -0.4480 -0.4480 -0.4477 -0.4477 -0.4290 -0.4290 -0.4284 -0.4284 -0.4278 -0.4278 -0.4272 -0.4272 -0.4188 -0.4188 -0.4187 -0.4187 -0.4183 -0.4183 -0.4182 -0.4182 15.1461 15.1461 15.1687 15.1687 17.0744 17.0744 17.1002 17.1002 17.1060 17.1060 17.7328 17.7328 18.3079 18.3079 19.4204 19.4204 19.7828 19.7828 19.9580 19.9580 20.8385 20.8385 21.0462 21.0462 21.4355 21.4355 21.6638 21.6638 22.1231 22.1231 22.1503 22.1503 22.9831 22.9831 23.0860 23.0860 23.1884 23.1884 23.7247 23.7247 24.3158 24.3158 25.1072 25.1072 26.0862 26.0862 27.0566 27.0566 28.3221 28.3221 28.8938 28.8938 29.1723 29.1723 29.5682 29.5682 30.0211 30.0211 30.4583 30.4583 30.6424 30.6424 31.3114 31.3114 31.7369 31.7369 32.1424 32.1424 32.9609 32.9609 33.2292 33.2292 33.4775 33.4775 34.1992 34.1992 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.2727 0.4724 0.0716 ( 8755 PWs) bands (ev): -47.1242 -47.1242 -47.1242 -47.1242 -47.1178 -47.1178 -47.1178 -47.1178 -18.6896 -18.6896 -18.6866 -18.6866 -18.6676 -18.6676 -18.6645 -18.6645 -9.1508 -9.1508 -9.1489 -9.1489 -9.1280 -9.1280 -9.1176 -9.1176 -9.0074 -9.0074 -9.0006 -9.0006 -8.9304 -8.9304 -8.9278 -8.9278 -2.6972 -2.6972 -2.6972 -2.6972 -2.6968 -2.6968 -2.6968 -2.6968 -2.6721 -2.6721 -2.6717 -2.6717 -2.6713 -2.6713 -2.6709 -2.6709 -2.6564 -2.6564 -2.6564 -2.6564 -2.6560 -2.6560 -2.6560 -2.6560 -0.4646 -0.4646 -0.4646 -0.4646 -0.4634 -0.4634 -0.4633 -0.4633 -0.4520 -0.4520 -0.4517 -0.4517 -0.4480 -0.4480 -0.4477 -0.4477 -0.4290 -0.4290 -0.4284 -0.4284 -0.4278 -0.4278 -0.4272 -0.4272 -0.4188 -0.4188 -0.4187 -0.4187 -0.4183 -0.4183 -0.4182 -0.4182 15.1517 15.1517 15.1631 15.1631 17.0808 17.0808 17.0922 17.0922 17.2050 17.2050 17.4767 17.4767 18.6637 18.6637 19.1698 19.1698 19.8386 19.8386 19.9182 19.9182 20.8773 20.8773 21.0091 21.0091 21.5024 21.5024 21.6199 21.6199 22.1419 22.1419 22.1745 22.1745 22.8624 22.8624 23.0177 23.0177 23.4025 23.4025 23.6806 23.6806 24.4358 24.4358 24.7939 24.7939 26.5706 26.5706 27.1361 27.1361 27.8400 27.8400 28.1682 28.1682 29.8925 29.8925 29.9809 29.9809 30.2458 30.2458 30.2853 30.2853 30.6339 30.6339 31.0754 31.0754 31.7299 31.7299 31.9485 31.9485 33.0680 33.0680 33.2263 33.2263 33.4513 33.4513 33.7659 33.7659 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.2727 0.5774-0.0000 ( 8752 PWs) bands (ev): -47.1220 -47.1220 -47.1220 -47.1220 -47.1156 -47.1156 -47.1156 -47.1156 -18.6960 -18.6960 -18.6927 -18.6927 -18.6744 -18.6744 -18.6711 -18.6711 -9.1386 -9.1386 -9.1357 -9.1357 -9.1323 -9.1323 -9.1236 -9.1236 -9.0490 -9.0490 -9.0422 -9.0422 -8.9540 -8.9540 -8.9496 -8.9496 -2.6972 -2.6972 -2.6972 -2.6972 -2.6968 -2.6968 -2.6968 -2.6968 -2.6721 -2.6721 -2.6716 -2.6716 -2.6713 -2.6713 -2.6709 -2.6709 -2.6565 -2.6565 -2.6565 -2.6565 -2.6562 -2.6562 -2.6562 -2.6562 -0.4644 -0.4644 -0.4644 -0.4644 -0.4633 -0.4633 -0.4632 -0.4632 -0.4523 -0.4523 -0.4520 -0.4520 -0.4482 -0.4482 -0.4479 -0.4479 -0.4292 -0.4292 -0.4284 -0.4284 -0.4282 -0.4282 -0.4275 -0.4275 -0.4186 -0.4186 -0.4186 -0.4186 -0.4180 -0.4180 -0.4180 -0.4180 15.8398 15.8398 15.8624 15.8624 16.3928 16.3928 16.4291 16.4291 17.5670 17.5670 17.8923 17.8923 18.5826 18.5826 19.0995 19.0995 19.4167 19.4167 19.5658 19.5658 20.6080 20.6080 20.7316 20.7316 21.6877 21.6877 21.8713 21.8713 21.9853 21.9853 22.1604 22.1604 23.0230 23.0230 23.2180 23.2180 23.2886 23.2886 23.3464 23.3464 24.4394 24.4394 24.8936 24.8936 26.3029 26.3029 28.1274 28.1274 28.4104 28.4104 28.7171 28.7171 29.2725 29.2725 29.4527 29.4527 29.6996 29.6996 29.9103 29.9103 30.0198 30.0198 31.5505 31.5505 31.8972 31.8972 32.3243 32.3243 32.8339 32.8339 33.4656 33.4656 33.5810 33.5810 33.7722 33.7722 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.2727 0.5774 0.0716 ( 8741 PWs) bands (ev): -47.1220 -47.1220 -47.1220 -47.1220 -47.1156 -47.1156 -47.1156 -47.1156 -18.6960 -18.6960 -18.6927 -18.6927 -18.6744 -18.6744 -18.6711 -18.6711 -9.1381 -9.1381 -9.1362 -9.1362 -9.1323 -9.1323 -9.1236 -9.1236 -9.0488 -9.0488 -9.0424 -9.0424 -8.9538 -8.9538 -8.9498 -8.9498 -2.6972 -2.6972 -2.6972 -2.6972 -2.6968 -2.6968 -2.6968 -2.6968 -2.6721 -2.6721 -2.6716 -2.6716 -2.6713 -2.6713 -2.6709 -2.6709 -2.6565 -2.6565 -2.6565 -2.6565 -2.6562 -2.6562 -2.6562 -2.6562 -0.4644 -0.4644 -0.4644 -0.4644 -0.4633 -0.4633 -0.4632 -0.4632 -0.4523 -0.4523 -0.4520 -0.4520 -0.4482 -0.4482 -0.4479 -0.4479 -0.4292 -0.4292 -0.4284 -0.4284 -0.4282 -0.4282 -0.4275 -0.4275 -0.4186 -0.4186 -0.4186 -0.4186 -0.4180 -0.4180 -0.4180 -0.4180 15.8452 15.8452 15.8585 15.8585 16.4006 16.4006 16.4205 16.4205 17.6187 17.6187 17.7698 17.7698 18.7625 18.7625 19.0382 19.0382 19.4065 19.4065 19.5171 19.5171 20.6309 20.6309 20.7026 20.7026 21.7393 21.7393 21.8595 21.8595 22.0324 22.0324 22.1456 22.1456 22.8594 22.8594 22.9596 22.9596 23.4885 23.4885 23.5597 23.5597 24.4999 24.4999 24.7119 24.7119 26.7193 26.7193 27.6186 27.6186 28.2898 28.2898 28.7616 28.7616 28.9937 28.9937 29.4316 29.4316 29.9657 29.9657 30.1927 30.1927 30.3196 30.3196 31.2747 31.2747 31.9356 31.9356 32.1706 32.1706 33.0641 33.0641 33.2275 33.2275 33.6779 33.6779 33.9329 33.9329 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 the Fermi energy is 27.2892 ev ! total energy = -2226.54661191 Ry Harris-Foulkes estimate = -2226.54661191 Ry estimated scf accuracy < 9.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -834.67944897 Ry hartree contribution = 550.78688144 Ry xc contribution = -194.97436650 Ry ewald contribution = -1747.67946587 Ry smearing contrib. (-TS) = -0.00021201 Ry convergence has been achieved in 10 iterations Writing output data file B2W.save init_run : 21.94s CPU 12.74s WALL ( 1 calls) electrons : 567.78s CPU 428.70s WALL ( 1 calls) Called by init_run: wfcinit : 20.06s CPU 11.58s WALL ( 1 calls) potinit : 0.22s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 469.36s CPU 375.95s WALL ( 10 calls) sum_band : 88.45s CPU 45.91s WALL ( 10 calls) v_of_rho : 0.22s CPU 0.12s WALL ( 11 calls) v_h : 0.04s CPU 0.02s WALL ( 11 calls) v_xc : 0.18s CPU 0.09s WALL ( 11 calls) newd : 10.50s CPU 7.19s WALL ( 11 calls) mix_rho : 0.18s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.62s CPU 0.33s WALL ( 672 calls) cegterg : 457.74s CPU 369.94s WALL ( 320 calls) Called by sum_band: sum_band:bec : 1.46s CPU 0.75s WALL ( 320 calls) addusdens : 0.13s CPU 0.08s WALL ( 10 calls) Called by *egterg: h_psi : 321.42s CPU 233.04s WALL ( 1340 calls) s_psi : 7.60s CPU 6.31s WALL ( 1340 calls) g_psi : 0.16s CPU 0.15s WALL ( 988 calls) cdiaghg : 108.38s CPU 105.44s WALL ( 1308 calls) cegterg:over : 15.57s CPU 15.48s WALL ( 988 calls) cegterg:upda : 8.71s CPU 8.02s WALL ( 988 calls) cegterg:last : 3.84s CPU 3.84s WALL ( 354 calls) cdiaghg:chol : 3.77s CPU 3.78s WALL ( 1308 calls) cdiaghg:inve : 3.45s CPU 3.30s WALL ( 1308 calls) cdiaghg:para : 7.15s CPU 7.08s WALL ( 2616 calls) Called by h_psi: h_psi:vloc : 277.46s CPU 198.67s WALL ( 1340 calls) h_psi:vnl : 43.67s CPU 34.15s WALL ( 1340 calls) add_vuspsi : 25.21s CPU 19.66s WALL ( 1340 calls) General routines calbec : 29.57s CPU 20.13s WALL ( 1660 calls) fft : 0.78s CPU 0.42s WALL ( 325 calls) ffts : 0.16s CPU 0.09s WALL ( 84 calls) fftw : 344.32s CPU 232.30s WALL ( 746592 calls) interpolate : 0.37s CPU 0.19s WALL ( 84 calls) Parallel routines fft_scatter : 251.63s CPU 175.04s WALL ( 747001 calls) PWSCF : 10m 8.81s CPU 7m44.94s WALL This run was terminated on: 20:30:39 10Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=