Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:10:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 16 16 4 500 500 76 Max 17 17 5 507 507 87 Sum 583 583 169 18101 18101 2941 bravais-lattice index = 14 lattice parameter (alat) = 5.1525 a.u. unit-cell volume = 186.8496 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 5.152546 celldm(2)= 1.000000 celldm(3)= 1.577233 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 1.577233 ) 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 0.634022 ) PseudoPot. # 1 for Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential Ru 16.00 101.07000 Ru( 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 ) ( 0.7886166 ) 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 ) ( 0.7886166 ) 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 ) ( 0.7886166 ) 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 ) ( 0.7886166 ) 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 ) ( 0.7886166 ) 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 ) ( 0.7886166 ) 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 ) ( 0.7886166 ) 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 ) ( 0.7886166 ) 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 ) ( 0.7886166 ) 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 ) ( 0.7886166 ) 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 ) ( 0.7886166 ) 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 ) ( 0.7886166 ) 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= 64 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013774 k( 2) = ( 0.0000000 0.0000000 0.1056703), wk = 0.0027548 k( 3) = ( 0.0000000 0.0000000 0.2113405), wk = 0.0027548 k( 4) = ( 0.0000000 0.0000000 -0.3170108), wk = 0.0013774 k( 5) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0082645 k( 6) = ( 0.0000000 0.1049728 0.1056703), wk = 0.0165289 k( 7) = ( 0.0000000 0.1049728 0.2113405), wk = 0.0165289 k( 8) = ( 0.0000000 0.1049728 -0.3170108), wk = 0.0082645 k( 9) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0082645 k( 10) = ( 0.0000000 0.2099456 0.1056703), wk = 0.0165289 k( 11) = ( 0.0000000 0.2099456 0.2113405), wk = 0.0165289 k( 12) = ( 0.0000000 0.2099456 -0.3170108), wk = 0.0082645 k( 13) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0082645 k( 14) = ( 0.0000000 0.3149183 0.1056703), wk = 0.0165289 k( 15) = ( 0.0000000 0.3149183 0.2113405), wk = 0.0165289 k( 16) = ( 0.0000000 0.3149183 -0.3170108), wk = 0.0082645 k( 17) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0082645 k( 18) = ( 0.0000000 0.4198911 0.1056703), wk = 0.0165289 k( 19) = ( 0.0000000 0.4198911 0.2113405), wk = 0.0165289 k( 20) = ( 0.0000000 0.4198911 -0.3170108), wk = 0.0082645 k( 21) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0082645 k( 22) = ( 0.0000000 0.5248639 0.1056703), wk = 0.0165289 k( 23) = ( 0.0000000 0.5248639 0.2113405), wk = 0.0165289 k( 24) = ( 0.0000000 0.5248639 -0.3170108), wk = 0.0082645 k( 25) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0082645 k( 26) = ( 0.0909091 0.1574592 0.1056703), wk = 0.0165289 k( 27) = ( 0.0909091 0.1574592 0.2113405), wk = 0.0165289 k( 28) = ( 0.0909091 0.1574592 -0.3170108), wk = 0.0082645 k( 29) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0165289 k( 30) = ( 0.0909091 0.2624319 0.1056703), wk = 0.0330579 k( 31) = ( 0.0909091 0.2624319 0.2113405), wk = 0.0330579 k( 32) = ( 0.0909091 0.2624319 -0.3170108), wk = 0.0165289 k( 33) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0165289 k( 34) = ( 0.0909091 0.3674047 0.1056703), wk = 0.0330579 k( 35) = ( 0.0909091 0.3674047 0.2113405), wk = 0.0330579 k( 36) = ( 0.0909091 0.3674047 -0.3170108), wk = 0.0165289 k( 37) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0165289 k( 38) = ( 0.0909091 0.4723775 0.1056703), wk = 0.0330579 k( 39) = ( 0.0909091 0.4723775 0.2113405), wk = 0.0330579 k( 40) = ( 0.0909091 0.4723775 -0.3170108), wk = 0.0165289 k( 41) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0082645 k( 42) = ( 0.0909091 0.5773503 0.1056703), wk = 0.0165289 k( 43) = ( 0.0909091 0.5773503 0.2113405), wk = 0.0165289 k( 44) = ( 0.0909091 0.5773503 -0.3170108), wk = 0.0082645 k( 45) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0082645 k( 46) = ( 0.1818182 0.3149183 0.1056703), wk = 0.0165289 k( 47) = ( 0.1818182 0.3149183 0.2113405), wk = 0.0165289 k( 48) = ( 0.1818182 0.3149183 -0.3170108), wk = 0.0082645 k( 49) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0165289 k( 50) = ( 0.1818182 0.4198911 0.1056703), wk = 0.0330579 k( 51) = ( 0.1818182 0.4198911 0.2113405), wk = 0.0330579 k( 52) = ( 0.1818182 0.4198911 -0.3170108), wk = 0.0165289 k( 53) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0165289 k( 54) = ( 0.1818182 0.5248639 0.1056703), wk = 0.0330579 k( 55) = ( 0.1818182 0.5248639 0.2113405), wk = 0.0330579 k( 56) = ( 0.1818182 0.5248639 -0.3170108), wk = 0.0165289 k( 57) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0082645 k( 58) = ( 0.2727273 0.4723775 0.1056703), wk = 0.0165289 k( 59) = ( 0.2727273 0.4723775 0.2113405), wk = 0.0165289 k( 60) = ( 0.2727273 0.4723775 -0.3170108), wk = 0.0082645 k( 61) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0082645 k( 62) = ( 0.2727273 0.5773503 0.1056703), wk = 0.0165289 k( 63) = ( 0.2727273 0.5773503 0.2113405), wk = 0.0165289 k( 64) = ( 0.2727273 0.5773503 -0.3170108), wk = 0.0082645 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013774 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0027548 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027548 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0013774 k( 5) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0082645 k( 6) = ( 0.0000000 0.0909091 0.1666667), wk = 0.0165289 k( 7) = ( 0.0000000 0.0909091 0.3333333), wk = 0.0165289 k( 8) = ( 0.0000000 0.0909091 -0.5000000), wk = 0.0082645 k( 9) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0082645 k( 10) = ( 0.0000000 0.1818182 0.1666667), wk = 0.0165289 k( 11) = ( 0.0000000 0.1818182 0.3333333), wk = 0.0165289 k( 12) = ( 0.0000000 0.1818182 -0.5000000), wk = 0.0082645 k( 13) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0082645 k( 14) = ( 0.0000000 0.2727273 0.1666667), wk = 0.0165289 k( 15) = ( 0.0000000 0.2727273 0.3333333), wk = 0.0165289 k( 16) = ( 0.0000000 0.2727273 -0.5000000), wk = 0.0082645 k( 17) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0082645 k( 18) = ( 0.0000000 0.3636364 0.1666667), wk = 0.0165289 k( 19) = ( 0.0000000 0.3636364 0.3333333), wk = 0.0165289 k( 20) = ( 0.0000000 0.3636364 -0.5000000), wk = 0.0082645 k( 21) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0082645 k( 22) = ( 0.0000000 0.4545455 0.1666667), wk = 0.0165289 k( 23) = ( 0.0000000 0.4545455 0.3333333), wk = 0.0165289 k( 24) = ( 0.0000000 0.4545455 -0.5000000), wk = 0.0082645 k( 25) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0082645 k( 26) = ( 0.0909091 0.0909091 0.1666667), wk = 0.0165289 k( 27) = ( 0.0909091 0.0909091 0.3333333), wk = 0.0165289 k( 28) = ( 0.0909091 0.0909091 -0.5000000), wk = 0.0082645 k( 29) = ( 0.0909091 0.1818182 -0.0000000), wk = 0.0165289 k( 30) = ( 0.0909091 0.1818182 0.1666667), wk = 0.0330579 k( 31) = ( 0.0909091 0.1818182 0.3333333), wk = 0.0330579 k( 32) = ( 0.0909091 0.1818182 -0.5000000), wk = 0.0165289 k( 33) = ( 0.0909091 0.2727273 0.0000000), wk = 0.0165289 k( 34) = ( 0.0909091 0.2727273 0.1666667), wk = 0.0330579 k( 35) = ( 0.0909091 0.2727273 0.3333333), wk = 0.0330579 k( 36) = ( 0.0909091 0.2727273 -0.5000000), wk = 0.0165289 k( 37) = ( 0.0909091 0.3636364 -0.0000000), wk = 0.0165289 k( 38) = ( 0.0909091 0.3636364 0.1666667), wk = 0.0330579 k( 39) = ( 0.0909091 0.3636364 0.3333333), wk = 0.0330579 k( 40) = ( 0.0909091 0.3636364 -0.5000000), wk = 0.0165289 k( 41) = ( 0.0909091 0.4545455 0.0000000), wk = 0.0082645 k( 42) = ( 0.0909091 0.4545455 0.1666667), wk = 0.0165289 k( 43) = ( 0.0909091 0.4545455 0.3333333), wk = 0.0165289 k( 44) = ( 0.0909091 0.4545455 -0.5000000), wk = 0.0082645 k( 45) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0082645 k( 46) = ( 0.1818182 0.1818182 0.1666667), wk = 0.0165289 k( 47) = ( 0.1818182 0.1818182 0.3333333), wk = 0.0165289 k( 48) = ( 0.1818182 0.1818182 -0.5000000), wk = 0.0082645 k( 49) = ( 0.1818182 0.2727273 0.0000000), wk = 0.0165289 k( 50) = ( 0.1818182 0.2727273 0.1666667), wk = 0.0330579 k( 51) = ( 0.1818182 0.2727273 0.3333333), wk = 0.0330579 k( 52) = ( 0.1818182 0.2727273 -0.5000000), wk = 0.0165289 k( 53) = ( 0.1818182 0.3636364 -0.0000000), wk = 0.0165289 k( 54) = ( 0.1818182 0.3636364 0.1666667), wk = 0.0330579 k( 55) = ( 0.1818182 0.3636364 0.3333333), wk = 0.0330579 k( 56) = ( 0.1818182 0.3636364 -0.5000000), wk = 0.0165289 k( 57) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0082645 k( 58) = ( 0.2727273 0.2727273 0.1666667), wk = 0.0165289 k( 59) = ( 0.2727273 0.2727273 0.3333333), wk = 0.0165289 k( 60) = ( 0.2727273 0.2727273 -0.5000000), wk = 0.0082645 k( 61) = ( 0.2727273 0.3636364 0.0000000), wk = 0.0082645 k( 62) = ( 0.2727273 0.3636364 0.1666667), wk = 0.0165289 k( 63) = ( 0.2727273 0.3636364 0.3333333), wk = 0.0165289 k( 64) = ( 0.2727273 0.3636364 -0.5000000), wk = 0.0082645 Dense grid: 18101 G-vectors FFT dimensions: ( 30, 30, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 140, 40) NL pseudopotentials 0.07 Mb ( 70, 68) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 504) G-vector shells 0.00 Mb ( 260) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 140, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.08 Mb ( 68, 2, 40) Arrays for rho mixing 0.22 Mb ( 1800, 8) Initial potential from superposition of free atoms starting charge 31.99845, renormalised to 32.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 1.1 secs per-process dynamical memory: 13.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 4.7 secs total energy = -376.42376949 Ry Harris-Foulkes estimate = -376.87185156 Ry estimated scf accuracy < 0.60853459 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-03, avg # of iterations = 2.0 total cpu time spent up to now is 7.8 secs total energy = -376.60929968 Ry Harris-Foulkes estimate = -376.73735085 Ry estimated scf accuracy < 0.22547623 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-04, avg # of iterations = 2.0 total cpu time spent up to now is 10.5 secs total energy = -376.65745833 Ry Harris-Foulkes estimate = -376.65744758 Ry estimated scf accuracy < 0.00024335 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-07, avg # of iterations = 2.9 total cpu time spent up to now is 14.1 secs total energy = -376.65765166 Ry Harris-Foulkes estimate = -376.65765137 Ry estimated scf accuracy < 0.00000598 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 2.0 total cpu time spent up to now is 16.6 secs total energy = -376.65765235 Ry Harris-Foulkes estimate = -376.65765222 Ry estimated scf accuracy < 0.00000051 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-09, avg # of iterations = 2.0 total cpu time spent up to now is 19.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2297 PWs) bands (ev): -48.5801 -48.5801 -48.3716 -48.3716 -21.0828 -21.0828 -20.5847 -20.5847 -18.1234 -18.1234 -17.5153 -17.5153 -17.3300 -17.3300 -17.2940 -17.2940 15.7052 15.7052 17.3147 17.3147 20.6938 20.6938 20.9430 20.9430 20.9974 20.9974 21.3426 21.3426 21.6290 21.6290 21.9468 21.9468 22.0829 22.0829 24.4734 24.4734 24.6437 24.6437 24.9276 24.9276 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1057 ( 2273 PWs) bands (ev): -48.5663 -48.5663 -48.3858 -48.3858 -21.0460 -21.0460 -20.6146 -20.6146 -18.0748 -18.0748 -17.5030 -17.5030 -17.3567 -17.3567 -17.3423 -17.3423 16.0109 16.0109 17.4206 17.4206 20.5596 20.5596 20.7326 20.7326 20.8920 20.8920 21.1895 21.1895 21.4416 21.4416 22.3574 22.3574 22.4466 22.4466 23.9510 23.9510 24.5016 24.5016 24.6396 24.6396 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2113 ( 2267 PWs) bands (ev): -48.5286 -48.5286 -48.4244 -48.4244 -20.9480 -20.9480 -20.6990 -20.6990 -17.9370 -17.9370 -17.5228 -17.5228 -17.4692 -17.4692 -17.3765 -17.3765 16.8067 16.8067 17.6407 17.6407 20.4480 20.4480 20.5391 20.5391 20.6802 20.6802 20.8473 20.8473 21.0538 21.0538 22.1311 22.1311 23.1407 23.1407 23.2060 23.2060 24.3736 24.3736 24.4724 24.4724 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3170 ( 2280 PWs) bands (ev): -48.4767 -48.4767 -48.4767 -48.4767 -20.8202 -20.8202 -20.8201 -20.8201 -17.7370 -17.7370 -17.7370 -17.7370 -17.4229 -17.4229 -17.4229 -17.4229 17.5653 17.5653 17.5653 17.5653 20.5517 20.5517 20.5517 20.5517 20.6956 20.6956 20.6956 20.6956 20.8355 20.8355 20.8355 20.8355 23.8961 23.8961 23.8961 23.8961 23.9680 23.9680 23.9680 23.9680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.0000 ( 2277 PWs) bands (ev): -48.5681 -48.5681 -48.3671 -48.3671 -21.0859 -21.0859 -20.6124 -20.6124 -18.1242 -18.1242 -17.5521 -17.5521 -17.3774 -17.3774 -17.3118 -17.3118 16.0044 16.0044 17.5372 17.5372 20.3546 20.3546 21.0603 21.0603 21.2894 21.2894 21.3762 21.3762 21.7190 21.7190 21.7499 21.7499 21.8807 21.8807 23.0590 23.0590 24.6698 24.6698 26.8618 26.8618 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.1057 ( 2279 PWs) bands (ev): -48.5548 -48.5548 -48.3807 -48.3807 -21.0515 -21.0515 -20.6414 -20.6414 -18.0774 -18.0774 -17.5393 -17.5393 -17.4153 -17.4153 -17.3457 -17.3457 16.2974 16.2974 17.6541 17.6541 20.3411 20.3411 20.8358 20.8358 20.9615 20.9615 21.0587 21.0587 21.5453 21.5453 22.2475 22.2475 22.3216 22.3216 22.8755 22.8755 24.6481 24.6481 26.1077 26.1077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.2113 ( 2270 PWs) bands (ev): -48.5185 -48.5185 -48.4179 -48.4179 -20.9592 -20.9592 -20.7225 -20.7225 -17.9458 -17.9458 -17.5602 -17.5602 -17.4992 -17.4992 -17.3967 -17.3967 17.0684 17.0684 17.9080 17.9080 20.3006 20.3006 20.4843 20.4843 20.5340 20.5340 20.7614 20.7614 21.1569 21.1569 21.9119 21.9119 23.0945 23.0945 23.2582 23.2582 24.4380 24.4380 25.0406 25.0406 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.3170 ( 2266 PWs) bands (ev): -48.4684 -48.4684 -48.4684 -48.4684 -20.8381 -20.8381 -20.8381 -20.8381 -17.7569 -17.7569 -17.7569 -17.7569 -17.4501 -17.4501 -17.4501 -17.4501 17.8424 17.8424 17.8424 17.8424 20.0879 20.0879 20.0879 20.0879 20.7964 20.7964 20.7964 20.7964 21.0216 21.0216 21.0216 21.0216 23.8892 23.8892 23.8892 23.8892 24.1570 24.1570 24.1570 24.1570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.0000 ( 2279 PWs) bands (ev): -48.5352 -48.5352 -48.3557 -48.3557 -21.0955 -21.0955 -20.6899 -20.6899 -18.1240 -18.1240 -17.6448 -17.6448 -17.5131 -17.5131 -17.3524 -17.3524 16.7989 16.7989 18.0115 18.0115 19.8682 19.8682 20.5780 20.5780 21.0583 21.0583 21.4135 21.4135 21.7659 21.7659 22.0512 22.0512 22.2698 22.2698 22.4031 22.4031 24.8957 24.8957 29.1434 29.1434 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.1057 ( 2266 PWs) bands (ev): -48.5234 -48.5234 -48.3679 -48.3679 -21.0671 -21.0671 -20.7159 -20.7159 -18.0839 -18.0839 -17.6301 -17.6301 -17.5500 -17.5500 -17.3765 -17.3765 17.0269 17.0269 18.1568 18.1568 19.9170 19.9170 20.3213 20.3213 20.7931 20.7931 21.2102 21.2102 21.8587 21.8587 22.0830 22.0830 22.3715 22.3715 22.7180 22.7180 24.8138 24.8138 27.9589 27.9589 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.2113 ( 2259 PWs) bands (ev): -48.4908 -48.4908 -48.4010 -48.4010 -20.9908 -20.9908 -20.7879 -20.7879 -17.9736 -17.9736 -17.6702 -17.6702 -17.5733 -17.5733 -17.4360 -17.4360 17.6352 17.6352 18.5139 18.5139 19.6425 19.6425 20.0669 20.0669 20.3845 20.3845 21.1503 21.1503 21.5264 21.5264 21.7740 21.7740 23.0521 23.0521 23.5190 23.5190 24.4815 24.4815 26.1787 26.1787 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.3170 ( 2246 PWs) bands (ev): -48.4461 -48.4461 -48.4461 -48.4461 -20.8882 -20.8882 -20.8882 -20.8882 -17.8211 -17.8211 -17.8211 -17.8211 -17.5085 -17.5085 -17.5085 -17.5085 18.3823 18.3823 18.3823 18.3823 19.5476 19.5476 19.5476 19.5476 20.8688 20.8688 20.8688 20.8688 21.3724 21.3724 21.3724 21.3724 23.8474 23.8474 23.8474 23.8474 24.6908 24.6908 24.6908 24.6908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.0000 ( 2255 PWs) bands (ev): -48.4896 -48.4896 -48.3431 -48.3431 -21.1088 -21.1088 -20.7991 -20.7991 -18.1180 -18.1180 -17.7491 -17.7491 -17.6915 -17.6915 -17.4098 -17.4098 17.6456 17.6456 18.1225 18.1225 19.3823 19.3823 19.9879 19.9879 20.8899 20.8899 21.1664 21.1664 21.8339 21.8339 22.7996 22.7996 23.0901 23.0901 23.3284 23.3284 25.0995 25.0995 31.4588 31.4588 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 0.8483 0.8483 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.1057 ( 2262 PWs) bands (ev): -48.4799 -48.4799 -48.3530 -48.3530 -21.0892 -21.0892 -20.8208 -20.8208 -18.0921 -18.0921 -17.7482 -17.7482 -17.7018 -17.7018 -17.4256 -17.4256 17.6430 17.6430 18.2831 18.2831 19.4822 19.4822 19.9079 19.9079 20.7515 20.7515 21.0995 21.0995 22.0755 22.0755 22.8969 22.8969 23.1355 23.1355 23.2497 23.2497 24.9594 24.9594 29.5953 29.5953 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.2113 ( 2261 PWs) bands (ev): -48.4532 -48.4532 -48.3800 -48.3800 -21.0346 -21.0346 -20.8795 -20.8795 -18.0217 -18.0217 -17.8213 -17.8213 -17.6460 -17.6460 -17.4767 -17.4767 17.7847 17.7847 18.6069 18.6069 19.1073 19.1073 19.9403 19.9403 20.8029 20.8029 21.4224 21.4224 21.9329 21.9329 22.5470 22.5470 23.4115 23.4115 23.9272 23.9272 24.5564 24.5564 27.2736 27.2736 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 0.0123 0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.3170 ( 2250 PWs) bands (ev): -48.4167 -48.4167 -48.4167 -48.4167 -20.9580 -20.9580 -20.9580 -20.9580 -17.9241 -17.9241 -17.9241 -17.9241 -17.5581 -17.5581 -17.5581 -17.5581 18.1960 18.1960 18.1960 18.1960 19.4753 19.4753 19.4753 19.4753 21.3927 21.3927 21.3927 21.3927 21.9526 21.9526 21.9526 21.9526 23.9782 23.9782 23.9782 23.9782 25.3242 25.3242 25.3242 25.3242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.0000 ( 2250 PWs) bands (ev): -48.4430 -48.4430 -48.3360 -48.3360 -21.1176 -21.1176 -20.9121 -20.9121 -18.1037 -18.1037 -17.8630 -17.8630 -17.8211 -17.8211 -17.4711 -17.4711 17.6086 17.6086 18.1760 18.1760 18.4998 18.4998 20.5820 20.5820 20.8323 20.8323 21.5334 21.5334 21.5665 21.5665 23.9202 23.9202 24.3007 24.3007 24.7261 24.7261 25.2377 25.2377 32.8401 32.8401 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 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 0.1057 ( 2255 PWs) bands (ev): -48.4358 -48.4358 -48.3432 -48.3432 -21.1069 -21.1069 -20.9286 -20.9286 -18.0981 -18.0981 -17.9008 -17.9008 -17.7735 -17.7735 -17.4793 -17.4793 17.5695 17.5695 17.9068 17.9068 19.1713 19.1713 19.9040 19.9040 20.7855 20.7855 21.4556 21.4556 22.6192 22.6192 23.9763 23.9763 24.0398 24.0398 24.5389 24.5389 25.0800 25.0800 30.5799 30.5799 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 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 0.2113 ( 2250 PWs) bands (ev): -48.4163 -48.4163 -48.3628 -48.3628 -21.0751 -21.0751 -20.9717 -20.9717 -18.0748 -18.0748 -17.9645 -17.9645 -17.6832 -17.6832 -17.5144 -17.5144 17.4704 17.4704 18.0913 18.0913 18.9895 18.9895 19.5905 19.5905 21.3713 21.3713 21.8139 21.8139 23.2307 23.2307 23.5030 23.5030 24.1811 24.1811 24.4846 24.4846 24.7887 24.7887 28.1071 28.1071 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.3170 ( 2260 PWs) bands (ev): -48.3896 -48.3896 -48.3896 -48.3896 -21.0263 -21.0263 -21.0263 -21.0263 -18.0283 -18.0283 -18.0283 -18.0283 -17.5865 -17.5865 -17.5865 -17.5865 17.7514 17.7514 17.7514 17.7514 19.1889 19.1889 19.1889 19.1889 22.2517 22.2517 22.2517 22.2517 22.7779 22.7779 22.7779 22.7779 24.4596 24.4596 24.4596 24.4596 25.9971 25.9971 25.9971 25.9971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.0000 ( 2264 PWs) bands (ev): -48.4104 -48.4104 -48.3364 -48.3364 -21.1132 -21.1132 -20.9933 -20.9933 -18.0726 -18.0726 -17.9895 -17.9895 -17.8482 -17.8482 -17.5139 -17.5139 17.3646 17.3646 18.0403 18.0403 18.1628 18.1628 20.3973 20.3973 21.4095 21.4095 21.6066 21.6066 21.8866 21.8866 24.6690 24.6690 25.0421 25.0421 25.3123 25.3123 26.8294 26.8294 30.3418 30.3418 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 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 0.1057 ( 2258 PWs) bands (ev): -48.4054 -48.4054 -48.3414 -48.3414 -21.1093 -21.1093 -21.0048 -21.0048 -18.0840 -18.0840 -18.0189 -18.0189 -17.7930 -17.7930 -17.5173 -17.5173 17.4097 17.4097 17.5345 17.5345 18.9784 18.9784 19.9627 19.9627 20.6321 20.6321 21.8711 21.8711 23.2376 23.2376 24.5411 24.5411 24.8340 24.8340 25.1738 25.1738 26.4415 26.4415 29.7620 29.7620 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 0.9998 0.9998 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 0.2113 ( 2247 PWs) bands (ev): -48.3919 -48.3919 -48.3549 -48.3549 -21.0954 -21.0954 -21.0342 -21.0342 -18.0984 -18.0984 -18.0613 -18.0613 -17.6917 -17.6917 -17.5395 -17.5395 17.2288 17.2288 17.7703 17.7703 18.8992 18.8992 19.3476 19.3476 21.3021 21.3021 22.3886 22.3886 23.5402 23.5402 24.8248 24.8248 24.9735 24.9735 25.0885 25.0885 25.3559 25.3559 28.3707 28.3707 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 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 0.5249-0.3170 ( 2256 PWs) bands (ev): -48.3734 -48.3734 -48.3734 -48.3734 -21.0687 -21.0687 -21.0687 -21.0687 -18.0915 -18.0915 -18.0915 -18.0915 -17.5986 -17.5986 -17.5986 -17.5986 17.4923 17.4923 17.4923 17.4923 18.9645 18.9645 18.9645 18.9645 22.3292 22.3292 22.3292 22.3292 23.7747 23.7747 23.7747 23.7747 24.9531 24.9531 24.9531 24.9531 26.7326 26.7326 26.7326 26.7326 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 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 ( 2263 PWs) bands (ev): -48.5457 -48.5457 -48.3591 -48.3591 -21.0922 -21.0922 -20.6649 -20.6649 -18.1240 -18.1240 -17.6175 -17.6175 -17.4680 -17.4680 -17.3416 -17.3416 16.5606 16.5606 17.9126 17.9126 19.9125 19.9125 20.9864 20.9864 21.1534 21.1534 21.3667 21.3667 21.5747 21.5747 21.7771 21.7771 22.2671 22.2671 22.4989 22.4989 24.8039 24.8039 28.5330 28.5330 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 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.1057 ( 2260 PWs) bands (ev): -48.5334 -48.5334 -48.3718 -48.3718 -21.0620 -21.0620 -20.6919 -20.6919 -18.0816 -18.0816 -17.6033 -17.6033 -17.5067 -17.5067 -17.3676 -17.3676 16.8183 16.8183 18.0499 18.0499 19.9596 19.9596 20.5211 20.5211 20.8907 20.8907 21.2195 21.2195 21.7097 21.7097 21.9214 21.9214 22.4848 22.4848 22.6352 22.6352 24.7509 24.7509 27.4832 27.4832 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 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.2113 ( 2260 PWs) bands (ev): -48.4996 -48.4996 -48.4063 -48.4063 -20.9806 -20.9806 -20.7669 -20.7669 -17.9639 -17.9639 -17.6333 -17.6333 -17.5527 -17.5527 -17.4258 -17.4258 17.5072 17.5072 18.3782 18.3782 19.8506 19.8506 20.0641 20.0641 20.3956 20.3956 21.0722 21.0722 21.4670 21.4670 21.6680 21.6680 23.1302 23.1302 23.3715 23.3715 24.4767 24.4767 25.8753 25.8753 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 0.1903 0.1903 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.3170 ( 2258 PWs) bands (ev): -48.4531 -48.4531 -48.4531 -48.4531 -20.8729 -20.8729 -20.8714 -20.8714 -17.8090 -17.8090 -17.7881 -17.7881 -17.5031 -17.5031 -17.4836 -17.4836 18.2996 18.2996 18.3001 18.3001 19.6214 19.6214 19.6249 19.6249 20.7730 20.7730 20.8311 20.8311 21.2379 21.2379 21.3106 21.3106 23.8602 23.8602 23.8614 23.8614 24.5325 24.5325 24.5409 24.5409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.0000 ( 2258 PWs) bands (ev): -48.5064 -48.5064 -48.3472 -48.3472 -21.1039 -21.1039 -20.7580 -20.7580 -18.1185 -18.1185 -17.7201 -17.7201 -17.6182 -17.6182 -17.3961 -17.3961 17.4722 17.4722 18.3161 18.3161 19.5366 19.5366 19.8495 19.8495 20.8723 20.8723 21.0904 21.0904 22.0689 22.0689 22.3263 22.3263 22.5584 22.5584 23.2564 23.2564 24.9676 24.9676 30.6873 30.6873 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.1057 ( 2259 PWs) bands (ev): -48.4958 -48.4958 -48.3580 -48.3580 -21.0810 -21.0810 -20.7814 -20.7814 -18.0868 -18.0868 -17.7066 -17.7066 -17.6475 -17.6475 -17.4137 -17.4137 17.6034 17.6034 18.4725 18.4725 19.5265 19.5265 19.8024 19.8024 20.6724 20.6724 21.2198 21.2198 21.7406 21.7406 22.4082 22.4082 22.9503 22.9503 23.1835 23.1835 24.8849 24.8849 29.1119 29.1119 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 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.2113 ( 2256 PWs) bands (ev): -48.4669 -48.4669 -48.3873 -48.3873 -21.0183 -21.0183 -20.8451 -20.8451 -18.0017 -18.0017 -17.7598 -17.7598 -17.6305 -17.6305 -17.4659 -17.4659 17.9649 17.9649 18.9222 18.9222 19.1261 19.1261 19.9708 19.9708 20.3105 20.3105 21.2413 21.2413 21.4513 21.4513 22.2859 22.2859 23.4297 23.4297 23.7250 23.7250 24.5902 24.5902 26.9582 26.9582 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 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.3170 ( 2262 PWs) bands (ev): -48.4272 -48.4272 -48.4272 -48.4272 -20.9340 -20.9340 -20.9299 -20.9299 -17.9070 -17.9070 -17.8555 -17.8555 -17.5724 -17.5724 -17.5248 -17.5248 18.5023 18.5023 18.5034 18.5034 19.5478 19.5478 19.5655 19.5655 20.6376 20.6376 20.6635 20.6635 21.7948 21.7948 21.8635 21.8635 24.0055 24.0055 24.0153 24.0153 25.1253 25.1253 25.1359 25.1359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.0000 ( 2257 PWs) bands (ev): -48.4599 -48.4599 -48.3377 -48.3377 -21.1152 -21.1152 -20.8687 -20.8687 -18.1035 -18.1035 -17.8229 -17.8229 -17.7758 -17.7758 -17.4636 -17.4636 17.9970 17.9970 18.2830 18.2830 18.8457 18.8457 20.0127 20.0127 20.5794 20.5794 21.3161 21.3161 21.7314 21.7314 23.2001 23.2001 23.6808 23.6808 24.6018 24.6018 25.1039 25.1039 32.8882 32.8882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.1057 ( 2262 PWs) bands (ev): -48.4517 -48.4517 -48.3459 -48.3459 -21.1010 -21.1010 -20.8872 -20.8872 -18.0914 -18.0914 -17.8384 -17.8384 -17.7586 -17.7586 -17.4724 -17.4724 17.8734 17.8734 18.3252 18.3252 19.1827 19.1827 19.7474 19.7474 20.7047 20.7047 21.2652 21.2652 21.9411 21.9411 23.1510 23.1510 23.8964 23.8964 24.2084 24.2084 25.1532 25.1532 30.4679 30.4679 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.2113 ( 2255 PWs) bands (ev): -48.4295 -48.4295 -48.3684 -48.3684 -21.0603 -21.0603 -20.9365 -20.9365 -18.0562 -18.0562 -17.8991 -17.8991 -17.6873 -17.6873 -17.5080 -17.5080 17.8107 17.8107 18.5508 18.5508 18.9575 18.9575 19.9394 19.9394 20.8239 20.8239 21.4134 21.4134 22.0644 22.0644 22.9467 22.9467 23.9755 23.9755 24.4313 24.4313 25.0604 25.0604 27.9718 27.9718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.3170 ( 2246 PWs) bands (ev): -48.3990 -48.3990 -48.3990 -48.3990 -21.0039 -21.0039 -20.9971 -20.9971 -18.0207 -18.0207 -17.9479 -17.9479 -17.6215 -17.6215 -17.5552 -17.5552 18.0860 18.0860 18.0926 18.0926 19.4698 19.4698 19.4848 19.4848 21.3896 21.3896 21.4352 21.4352 22.1389 22.1389 22.2287 22.2287 24.5521 24.5521 24.5526 24.5526 25.8751 25.8751 25.8899 25.8899 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.0000 ( 2257 PWs) bands (ev): -48.4189 -48.4189 -48.3356 -48.3356 -21.1160 -21.1160 -20.9666 -20.9666 -18.0784 -18.0784 -17.9378 -17.9378 -17.8534 -17.8534 -17.5244 -17.5244 17.6910 17.6910 18.1991 18.1991 18.3605 18.3605 20.4005 20.4005 20.9450 20.9450 21.4348 21.4348 21.7626 21.7626 24.2851 24.2851 24.5946 24.5946 25.1739 25.1739 26.2871 26.2871 31.7992 31.7992 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 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 0.1057 ( 2255 PWs) bands (ev): -48.4134 -48.4134 -48.3412 -48.3412 -21.1098 -21.1098 -20.9799 -20.9799 -18.0901 -18.0901 -17.9667 -17.9667 -17.8012 -17.8012 -17.5260 -17.5260 17.6324 17.6324 17.8873 17.8873 19.1184 19.1184 19.8216 19.8216 20.6018 20.6018 21.7560 21.7560 22.4564 22.4564 24.1223 24.1223 24.6739 24.6739 24.8003 24.8003 26.2506 26.2506 30.7330 30.7330 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 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 0.2113 ( 2259 PWs) bands (ev): -48.3981 -48.3981 -48.3564 -48.3564 -21.0898 -21.0898 -21.0140 -21.0140 -18.1053 -18.1053 -18.0073 -18.0073 -17.7085 -17.7085 -17.5433 -17.5433 17.4817 17.4817 18.1259 18.1259 18.9185 18.9185 19.6294 19.6294 20.8951 20.8951 22.1747 22.1747 23.1160 23.1160 23.3614 23.3614 24.3918 24.3918 25.1406 25.1406 26.1714 26.1714 28.7483 28.7483 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 0.3308 0.3308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.3170 ( 2250 PWs) bands (ev): -48.3773 -48.3773 -48.3773 -48.3773 -21.0599 -21.0599 -21.0510 -21.0510 -18.1090 -18.1090 -18.0265 -18.0265 -17.6463 -17.6463 -17.5724 -17.5724 17.7503 17.7503 17.7600 17.7600 19.1763 19.1763 19.1862 19.1862 21.9118 21.9118 21.9211 21.9211 22.9426 22.9426 22.9699 22.9699 24.8761 24.8761 24.9153 24.9153 27.0058 27.0058 27.0294 27.0294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.0000 ( 2260 PWs) bands (ev): -48.4007 -48.4007 -48.3378 -48.3378 -21.1088 -21.1088 -21.0120 -21.0120 -18.0407 -18.0407 -18.0181 -18.0181 -17.8675 -17.8675 -17.5505 -17.5505 17.5539 17.5539 17.9775 17.9775 18.3387 18.3387 20.3450 20.3450 21.3221 21.3221 21.3885 21.3885 21.9555 21.9555 24.8308 24.8308 24.9223 24.9223 25.2121 25.2121 27.7832 27.7832 29.8164 29.8164 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 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 0.1057 ( 2260 PWs) bands (ev): -48.3964 -48.3964 -48.3420 -48.3420 -21.1067 -21.1067 -21.0221 -21.0221 -18.0744 -18.0744 -18.0332 -18.0332 -17.8082 -17.8082 -17.5493 -17.5493 17.5219 17.5219 17.6966 17.6966 19.0496 19.0496 19.9269 19.9269 20.4389 20.4389 22.0195 22.0195 22.7562 22.7562 24.5457 24.5457 24.8963 24.8963 25.0735 25.0735 27.5015 27.5015 29.5659 29.5659 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 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 0.2113 ( 2255 PWs) bands (ev): -48.3849 -48.3849 -48.3535 -48.3535 -21.0974 -21.0974 -21.0474 -21.0474 -18.1234 -18.1234 -18.0492 -18.0492 -17.7111 -17.7111 -17.5579 -17.5579 17.3525 17.3525 17.9683 17.9683 18.9038 18.9038 19.5035 19.5035 20.8187 20.8187 22.6121 22.6121 23.2266 23.2266 23.7606 23.7606 24.8244 24.8244 25.2258 25.2258 27.0879 27.0879 28.8232 28.8232 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.3170 ( 2250 PWs) bands (ev): -48.3692 -48.3692 -48.3692 -48.3692 -21.0812 -21.0812 -21.0716 -21.0716 -18.1418 -18.1418 -18.0567 -18.0567 -17.6536 -17.6536 -17.5778 -17.5778 17.6310 17.6310 17.6417 17.6417 19.0569 19.0569 19.0652 19.0652 21.9255 21.9255 21.9323 21.9323 23.5735 23.5735 23.5967 23.5967 24.8181 24.8181 24.8966 24.8966 27.7543 27.7543 27.7810 27.7810 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 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 ( 2259 PWs) bands (ev): -48.4659 -48.4659 -48.3385 -48.3385 -21.1136 -21.1136 -20.8519 -20.8519 -18.0986 -18.0986 -17.8233 -17.8233 -17.7400 -17.7400 -17.4712 -17.4712 18.3521 18.3521 18.7105 18.7105 19.0323 19.0323 19.1133 19.1133 20.4811 20.4811 21.2029 21.2029 21.8625 21.8625 22.6804 22.6804 23.6853 23.6853 24.6306 24.6306 24.9932 24.9932 32.6790 32.6790 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.1057 ( 2265 PWs) bands (ev): -48.4575 -48.4575 -48.3471 -48.3471 -21.0981 -21.0981 -20.8712 -20.8712 -18.0851 -18.0851 -17.8178 -17.8178 -17.7478 -17.7478 -17.4785 -17.4785 18.3278 18.3278 18.6271 18.6271 19.1368 19.1368 19.2787 19.2787 20.7050 20.7050 21.1658 21.1658 21.5606 21.5606 22.7540 22.7540 23.9554 23.9554 24.1413 24.1413 25.1969 25.1969 30.4446 30.4446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.2113 ( 2262 PWs) bands (ev): -48.4343 -48.4343 -48.3705 -48.3705 -21.0541 -21.0541 -20.9227 -20.9227 -18.0480 -18.0480 -17.8644 -17.8644 -17.6985 -17.6985 -17.5100 -17.5100 18.2858 18.2858 18.5200 18.5200 19.4783 19.4783 19.7059 19.7059 20.6722 20.6722 20.8759 20.8759 21.3813 21.3813 22.7982 22.7982 24.0067 24.0067 24.4134 24.4134 25.2553 25.2553 27.9764 27.9764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.3170 ( 2252 PWs) bands (ev): -48.4025 -48.4025 -48.4025 -48.4025 -20.9949 -20.9949 -20.9855 -20.9855 -18.0161 -18.0161 -17.9081 -17.9081 -17.6457 -17.6457 -17.5467 -17.5467 18.3652 18.3652 18.3737 18.3737 19.9739 19.9739 20.0436 20.0436 20.3247 20.3247 20.3432 20.3432 21.9578 21.9578 22.0499 22.0499 24.6907 24.6907 24.7024 24.7024 25.8995 25.8995 25.9092 25.9092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.0000 ( 2265 PWs) bands (ev): -48.4239 -48.4239 -48.3352 -48.3352 -21.1166 -21.1166 -20.9473 -20.9473 -18.0638 -18.0638 -17.9212 -17.9212 -17.8422 -17.8422 -17.5573 -17.5573 18.3618 18.3618 18.4423 18.4423 18.7386 18.7386 19.8128 19.8128 20.3138 20.3138 21.4720 21.4720 21.6427 21.6427 23.3608 23.3608 24.6253 24.6253 24.9940 24.9940 26.3001 26.3001 33.3032 33.3032 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 0.3409 0.3409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.1057 ( 2263 PWs) bands (ev): -48.4180 -48.4180 -48.3412 -48.3412 -21.1086 -21.1086 -20.9617 -20.9617 -18.0826 -18.0826 -17.9247 -17.9247 -17.8151 -17.8151 -17.5531 -17.5531 18.1336 18.1336 18.6116 18.6116 18.9751 18.9751 19.5074 19.5074 20.7027 20.7027 21.3440 21.3440 21.6772 21.6772 23.3578 23.3578 24.4245 24.4245 24.8495 24.8495 26.4968 26.4968 31.5213 31.5213 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 0.3920 0.3920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.2113 ( 2255 PWs) bands (ev): -48.4018 -48.4018 -48.3574 -48.3574 -21.0844 -21.0844 -20.9987 -20.9987 -18.1066 -18.1066 -17.9519 -17.9519 -17.7431 -17.7431 -17.5556 -17.5556 18.0235 18.0235 18.5852 18.5852 19.0497 19.0497 20.1123 20.1123 20.4129 20.4129 21.2763 21.2763 21.8345 21.8345 22.9822 22.9822 24.2055 24.2055 25.1866 25.1866 26.7537 26.7537 29.1973 29.1973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.3170 ( 2242 PWs) bands (ev): -48.3796 -48.3796 -48.3796 -48.3796 -21.0519 -21.0519 -21.0376 -21.0376 -18.1147 -18.1147 -17.9675 -17.9675 -17.6996 -17.6996 -17.5661 -17.5661 18.1781 18.1781 18.1951 18.1951 19.6717 19.6717 19.7021 19.7021 20.9660 20.9660 21.0061 21.0061 22.0203 22.0203 22.1376 22.1376 25.0351 25.0351 25.0413 25.0413 27.4465 27.4465 27.4469 27.4469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.0000 ( 2252 PWs) bands (ev): -48.3928 -48.3928 -48.3393 -48.3393 -21.1065 -21.1065 -21.0169 -21.0169 -18.0320 -18.0320 -17.9828 -17.9828 -17.8947 -17.8947 -17.6212 -17.6212 17.9960 17.9960 18.1890 18.1890 18.7707 18.7707 20.3159 20.3159 20.5563 20.5563 21.1739 21.1739 22.0056 22.0056 24.2277 24.2277 24.8976 24.8976 25.0060 25.0060 28.0510 28.0510 30.8364 30.8364 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 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 0.1057 ( 2256 PWs) bands (ev): -48.3892 -48.3892 -48.3429 -48.3429 -21.1047 -21.1047 -21.0267 -21.0267 -18.0858 -18.0858 -17.9895 -17.9895 -17.8350 -17.8350 -17.6086 -17.6086 17.8437 17.8437 18.3403 18.3403 19.1429 19.1429 19.7415 19.7415 20.4007 20.4007 21.6751 21.6751 22.0987 22.0987 24.1502 24.1502 24.4423 24.4423 25.0668 25.0668 28.1790 28.1790 30.6656 30.6656 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 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 0.2113 ( 2257 PWs) bands (ev): -48.3794 -48.3794 -48.3526 -48.3526 -21.0972 -21.0972 -21.0501 -21.0501 -18.1493 -18.1493 -18.0022 -18.0022 -17.7576 -17.7576 -17.5864 -17.5864 17.7983 17.7983 18.6409 18.6409 18.9129 18.9129 20.0030 20.0030 20.0961 20.0961 21.9064 21.9064 22.4448 22.4448 23.2041 23.2041 24.3970 24.3970 25.1807 25.1807 28.4833 28.4833 29.9975 29.9975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.3170 ( 2256 PWs) bands (ev): -48.3660 -48.3660 -48.3660 -48.3660 -21.0862 -21.0862 -21.0691 -21.0691 -18.1729 -18.1729 -18.0084 -18.0084 -17.7252 -17.7252 -17.5771 -17.5771 18.0837 18.0837 18.1062 18.1062 19.4115 19.4115 19.4327 19.4327 21.1462 21.1462 21.1640 21.1640 22.6617 22.6617 22.7530 22.7530 24.8488 24.8488 24.8502 24.8502 29.1044 29.1044 29.1146 29.1146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724-0.0000 ( 2253 PWs) bands (ev): -48.3897 -48.3897 -48.3401 -48.3401 -21.1062 -21.1062 -21.0163 -21.0163 -18.0166 -18.0166 -17.9861 -17.9861 -17.8841 -17.8841 -17.6672 -17.6672 18.0186 18.0186 18.8185 18.8185 19.0252 19.0252 19.8355 19.8355 20.3107 20.3107 21.0966 21.0966 22.0529 22.0529 23.7568 23.7568 24.8937 24.8937 24.9281 24.9281 28.1227 28.1227 32.0071 32.0071 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 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 0.1057 ( 2249 PWs) bands (ev): -48.3863 -48.3863 -48.3434 -48.3434 -21.1043 -21.1043 -21.0262 -21.0262 -18.0885 -18.0885 -17.9637 -17.9637 -17.8462 -17.8462 -17.6437 -17.6437 18.1060 18.1060 18.8464 18.8464 19.1904 19.1904 19.3741 19.3741 20.8433 20.8433 20.8854 20.8854 21.9882 21.9882 23.7742 23.7742 24.3140 24.3140 25.0653 25.0653 28.3793 28.3793 31.8534 31.8534 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 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 0.2113 ( 2254 PWs) bands (ev): -48.3772 -48.3772 -48.3524 -48.3524 -21.0968 -21.0968 -21.0494 -21.0494 -18.1579 -18.1579 -17.9720 -17.9720 -17.7889 -17.7889 -17.6000 -17.6000 18.2678 18.2678 18.6422 18.6422 19.3638 19.3638 19.6494 19.6494 20.4699 20.4699 21.1571 21.1571 21.9137 21.9137 22.9828 22.9828 24.2892 24.2892 25.1778 25.1778 28.8853 28.8853 30.8631 30.8631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724-0.3170 ( 2260 PWs) bands (ev): -48.3648 -48.3648 -48.3648 -48.3648 -21.0870 -21.0870 -21.0671 -21.0671 -18.1835 -18.1835 -17.9783 -17.9783 -17.7658 -17.7658 -17.5796 -17.5796 18.4003 18.4003 18.4310 18.4310 19.6794 19.6794 19.7050 19.7050 20.7206 20.7206 20.7753 20.7753 22.0621 22.0621 22.2184 22.2184 24.8674 24.8674 24.8905 24.8905 29.6595 29.6595 29.6889 29.6889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.0000 ( 2236 PWs) bands (ev): -48.3701 -48.3701 -48.3487 -48.3487 -21.0894 -21.0894 -21.0545 -21.0545 -18.0283 -18.0283 -17.9779 -17.9779 -17.8783 -17.8783 -17.7332 -17.7332 17.8940 17.8940 18.8991 18.8991 19.1128 19.1128 19.9493 19.9493 20.4351 20.4351 20.8262 20.8262 22.2846 22.2846 24.2326 24.2326 24.6393 24.6393 24.8651 24.8651 29.6892 29.6892 30.4581 30.4581 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 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 0.1057 ( 2254 PWs) bands (ev): -48.3686 -48.3686 -48.3501 -48.3501 -21.0914 -21.0914 -21.0609 -21.0609 -18.0999 -18.0999 -17.9699 -17.9699 -17.8426 -17.8426 -17.6928 -17.6928 18.0499 18.0499 18.9610 18.9610 19.0623 19.0623 19.6907 19.6907 20.5354 20.5354 20.9227 20.9227 22.2354 22.2354 24.1977 24.1977 24.2920 24.2920 24.7343 24.7343 30.0895 30.0895 30.5939 30.5939 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 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 0.2113 ( 2251 PWs) bands (ev): -48.3646 -48.3646 -48.3540 -48.3540 -21.0964 -21.0964 -21.0726 -21.0726 -18.1793 -18.1793 -17.9765 -17.9765 -17.8055 -17.8055 -17.6184 -17.6184 18.3417 18.3417 18.9182 18.9182 19.2010 19.2010 19.4454 19.4454 20.6127 20.6127 20.9858 20.9858 22.1804 22.1804 23.0323 23.0323 24.4400 24.4400 24.7874 24.7874 30.7909 30.7909 30.9615 30.9615 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.3170 ( 2264 PWs) bands (ev): -48.3593 -48.3593 -48.3593 -48.3593 -21.0997 -21.0997 -21.0777 -21.0777 -18.2090 -18.2090 -17.9812 -17.9812 -17.7920 -17.7920 -17.5853 -17.5853 18.5741 18.5741 18.6180 18.6180 19.4851 19.4851 19.4937 19.4937 20.7202 20.7202 20.7841 20.7841 22.2329 22.2329 22.4111 22.4111 24.6320 24.6320 24.6708 24.6708 31.1711 31.1711 31.2427 31.2427 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 23.3518 ev ! total energy = -376.65765240 Ry Harris-Foulkes estimate = -376.65765240 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -66.54067392 Ry hartree contribution = 56.01299481 Ry xc contribution = -40.29744870 Ry ewald contribution = -325.83238954 Ry smearing contrib. (-TS) = -0.00013506 Ry convergence has been achieved in 6 iterations Writing output data file Ru.save init_run : 0.79s CPU 0.87s WALL ( 1 calls) electrons : 17.58s CPU 18.20s WALL ( 1 calls) Called by init_run: wfcinit : 0.77s CPU 0.83s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 15.86s CPU 16.38s WALL ( 6 calls) sum_band : 1.70s CPU 1.76s WALL ( 6 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.01s CPU 0.01s WALL ( 7 calls) mix_rho : 0.01s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 832 calls) cegterg : 15.24s CPU 15.70s WALL ( 384 calls) Called by sum_band: Called by *egterg: h_psi : 10.23s CPU 10.64s WALL ( 1349 calls) g_psi : 0.03s CPU 0.02s WALL ( 901 calls) cdiaghg : 4.47s CPU 4.57s WALL ( 1285 calls) cegterg:over : 0.43s CPU 0.43s WALL ( 901 calls) cegterg:upda : 0.23s CPU 0.26s WALL ( 901 calls) cegterg:last : 0.14s CPU 0.14s WALL ( 384 calls) cdiaghg:chol : 0.23s CPU 0.24s WALL ( 1285 calls) cdiaghg:inve : 0.09s CPU 0.11s WALL ( 1285 calls) cdiaghg:para : 0.31s CPU 0.28s WALL ( 2570 calls) Called by h_psi: h_psi:vloc : 9.34s CPU 9.63s WALL ( 1349 calls) h_psi:vnl : 0.88s CPU 1.00s WALL ( 1349 calls) add_vuspsi : 0.48s CPU 0.54s WALL ( 1349 calls) General routines calbec : 0.39s CPU 0.46s WALL ( 1349 calls) fft : 0.02s CPU 0.01s WALL ( 115 calls) fftw : 10.41s CPU 10.77s WALL ( 201680 calls) Parallel routines fft_scatter : 4.36s CPU 4.48s WALL ( 201795 calls) PWSCF : 20.21s CPU 25.84s WALL This run was terminated on: 21:10:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=