Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:14:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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 7 7 2 95 95 16 Max 8 8 3 100 100 21 Sum 283 283 91 3481 3481 677 Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 4.7753 a.u. unit-cell volume = 88.5595 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 4.00 number of Kohn-Sham states= 12 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 176.0000 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)= 4.775338 celldm(2)= 1.000000 celldm(3)= 0.939058 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 0.939058 ) 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 1.064897 ) PseudoPot. # 1 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 114 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0006313 k( 2) = ( 0.0000000 0.0000000 0.0968088), wk = 0.0012626 k( 3) = ( 0.0000000 0.0000000 0.1936176), wk = 0.0012626 k( 4) = ( 0.0000000 0.0000000 0.2904264), wk = 0.0012626 k( 5) = ( 0.0000000 0.0000000 0.3872352), wk = 0.0012626 k( 6) = ( 0.0000000 0.0000000 0.4840440), wk = 0.0012626 k( 7) = ( 0.0000000 0.0962250 -0.0000000), wk = 0.0037879 k( 8) = ( 0.0000000 0.0962250 0.0968088), wk = 0.0075758 k( 9) = ( 0.0000000 0.0962250 0.1936176), wk = 0.0075758 k( 10) = ( 0.0000000 0.0962250 0.2904264), wk = 0.0075758 k( 11) = ( 0.0000000 0.0962250 0.3872352), wk = 0.0075758 k( 12) = ( 0.0000000 0.0962250 0.4840440), wk = 0.0075758 k( 13) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0037879 k( 14) = ( 0.0000000 0.1924501 0.0968088), wk = 0.0075758 k( 15) = ( 0.0000000 0.1924501 0.1936176), wk = 0.0075758 k( 16) = ( 0.0000000 0.1924501 0.2904264), wk = 0.0075758 k( 17) = ( 0.0000000 0.1924501 0.3872352), wk = 0.0075758 k( 18) = ( 0.0000000 0.1924501 0.4840440), wk = 0.0075758 k( 19) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0037879 k( 20) = ( 0.0000000 0.2886751 0.0968088), wk = 0.0075758 k( 21) = ( 0.0000000 0.2886751 0.1936176), wk = 0.0075758 k( 22) = ( 0.0000000 0.2886751 0.2904264), wk = 0.0075758 k( 23) = ( 0.0000000 0.2886751 0.3872352), wk = 0.0075758 k( 24) = ( 0.0000000 0.2886751 0.4840440), wk = 0.0075758 k( 25) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0037879 k( 26) = ( 0.0000000 0.3849002 0.0968088), wk = 0.0075758 k( 27) = ( 0.0000000 0.3849002 0.1936176), wk = 0.0075758 k( 28) = ( 0.0000000 0.3849002 0.2904264), wk = 0.0075758 k( 29) = ( 0.0000000 0.3849002 0.3872352), wk = 0.0075758 k( 30) = ( 0.0000000 0.3849002 0.4840440), wk = 0.0075758 k( 31) = ( 0.0000000 0.4811252 -0.0000000), wk = 0.0037879 k( 32) = ( 0.0000000 0.4811252 0.0968088), wk = 0.0075758 k( 33) = ( 0.0000000 0.4811252 0.1936176), wk = 0.0075758 k( 34) = ( 0.0000000 0.4811252 0.2904264), wk = 0.0075758 k( 35) = ( 0.0000000 0.4811252 0.3872352), wk = 0.0075758 k( 36) = ( 0.0000000 0.4811252 0.4840440), wk = 0.0075758 k( 37) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0018939 k( 38) = ( 0.0000000 -0.5773503 0.0968088), wk = 0.0037879 k( 39) = ( 0.0000000 -0.5773503 0.1936176), wk = 0.0037879 k( 40) = ( 0.0000000 -0.5773503 0.2904264), wk = 0.0037879 k( 41) = ( 0.0000000 -0.5773503 0.3872352), wk = 0.0037879 k( 42) = ( 0.0000000 -0.5773503 0.4840440), wk = 0.0037879 k( 43) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0037879 k( 44) = ( 0.0833333 0.1443376 0.0968088), wk = 0.0075758 k( 45) = ( 0.0833333 0.1443376 0.1936176), wk = 0.0075758 k( 46) = ( 0.0833333 0.1443376 0.2904264), wk = 0.0075758 k( 47) = ( 0.0833333 0.1443376 0.3872352), wk = 0.0075758 k( 48) = ( 0.0833333 0.1443376 0.4840440), wk = 0.0075758 k( 49) = ( 0.0833333 0.2405626 -0.0000000), wk = 0.0075758 k( 50) = ( 0.0833333 0.2405626 0.0968088), wk = 0.0151515 k( 51) = ( 0.0833333 0.2405626 0.1936176), wk = 0.0151515 k( 52) = ( 0.0833333 0.2405626 0.2904264), wk = 0.0151515 k( 53) = ( 0.0833333 0.2405626 0.3872352), wk = 0.0151515 k( 54) = ( 0.0833333 0.2405626 0.4840440), wk = 0.0151515 k( 55) = ( 0.0833333 0.3367877 -0.0000000), wk = 0.0075758 k( 56) = ( 0.0833333 0.3367877 0.0968088), wk = 0.0151515 k( 57) = ( 0.0833333 0.3367877 0.1936176), wk = 0.0151515 k( 58) = ( 0.0833333 0.3367877 0.2904264), wk = 0.0151515 k( 59) = ( 0.0833333 0.3367877 0.3872352), wk = 0.0151515 k( 60) = ( 0.0833333 0.3367877 0.4840440), wk = 0.0151515 k( 61) = ( 0.0833333 0.4330127 -0.0000000), wk = 0.0075758 k( 62) = ( 0.0833333 0.4330127 0.0968088), wk = 0.0151515 k( 63) = ( 0.0833333 0.4330127 0.1936176), wk = 0.0151515 k( 64) = ( 0.0833333 0.4330127 0.2904264), wk = 0.0151515 k( 65) = ( 0.0833333 0.4330127 0.3872352), wk = 0.0151515 k( 66) = ( 0.0833333 0.4330127 0.4840440), wk = 0.0151515 k( 67) = ( 0.0833333 0.5292377 -0.0000000), wk = 0.0075758 k( 68) = ( 0.0833333 0.5292377 0.0968088), wk = 0.0151515 k( 69) = ( 0.0833333 0.5292377 0.1936176), wk = 0.0151515 k( 70) = ( 0.0833333 0.5292377 0.2904264), wk = 0.0151515 k( 71) = ( 0.0833333 0.5292377 0.3872352), wk = 0.0151515 k( 72) = ( 0.0833333 0.5292377 0.4840440), wk = 0.0151515 k( 73) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0037879 k( 74) = ( 0.1666667 0.2886751 0.0968088), wk = 0.0075758 k( 75) = ( 0.1666667 0.2886751 0.1936176), wk = 0.0075758 k( 76) = ( 0.1666667 0.2886751 0.2904264), wk = 0.0075758 k( 77) = ( 0.1666667 0.2886751 0.3872352), wk = 0.0075758 k( 78) = ( 0.1666667 0.2886751 0.4840440), wk = 0.0075758 k( 79) = ( 0.1666667 0.3849002 -0.0000000), wk = 0.0075758 k( 80) = ( 0.1666667 0.3849002 0.0968088), wk = 0.0151515 k( 81) = ( 0.1666667 0.3849002 0.1936176), wk = 0.0151515 k( 82) = ( 0.1666667 0.3849002 0.2904264), wk = 0.0151515 k( 83) = ( 0.1666667 0.3849002 0.3872352), wk = 0.0151515 k( 84) = ( 0.1666667 0.3849002 0.4840440), wk = 0.0151515 k( 85) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0075758 k( 86) = ( 0.1666667 0.4811252 0.0968088), wk = 0.0151515 k( 87) = ( 0.1666667 0.4811252 0.1936176), wk = 0.0151515 k( 88) = ( 0.1666667 0.4811252 0.2904264), wk = 0.0151515 k( 89) = ( 0.1666667 0.4811252 0.3872352), wk = 0.0151515 k( 90) = ( 0.1666667 0.4811252 0.4840440), wk = 0.0151515 k( 91) = ( 0.1666667 0.5773503 -0.0000000), wk = 0.0037879 k( 92) = ( 0.1666667 0.5773503 0.0968088), wk = 0.0075758 k( 93) = ( 0.1666667 0.5773503 0.1936176), wk = 0.0075758 k( 94) = ( 0.1666667 0.5773503 0.2904264), wk = 0.0075758 k( 95) = ( 0.1666667 0.5773503 0.3872352), wk = 0.0075758 k( 96) = ( 0.1666667 0.5773503 0.4840440), wk = 0.0075758 k( 97) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0037879 k( 98) = ( 0.2500000 0.4330127 0.0968088), wk = 0.0075758 k( 99) = ( 0.2500000 0.4330127 0.1936176), wk = 0.0075758 k( 100) = ( 0.2500000 0.4330127 0.2904264), wk = 0.0075758 k( 101) = ( 0.2500000 0.4330127 0.3872352), wk = 0.0075758 k( 102) = ( 0.2500000 0.4330127 0.4840440), wk = 0.0075758 k( 103) = ( 0.2500000 0.5292377 -0.0000000), wk = 0.0075758 k( 104) = ( 0.2500000 0.5292377 0.0968088), wk = 0.0151515 k( 105) = ( 0.2500000 0.5292377 0.1936176), wk = 0.0151515 k( 106) = ( 0.2500000 0.5292377 0.2904264), wk = 0.0151515 k( 107) = ( 0.2500000 0.5292377 0.3872352), wk = 0.0151515 k( 108) = ( 0.2500000 0.5292377 0.4840440), wk = 0.0151515 k( 109) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0012626 k( 110) = ( 0.3333333 0.5773503 0.0968088), wk = 0.0025253 k( 111) = ( 0.3333333 0.5773503 0.1936176), wk = 0.0025253 k( 112) = ( 0.3333333 0.5773503 0.2904264), wk = 0.0025253 k( 113) = ( 0.3333333 0.5773503 0.3872352), wk = 0.0025253 k( 114) = ( 0.3333333 0.5773503 0.4840440), wk = 0.0025253 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0006313 k( 2) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0012626 k( 3) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0012626 k( 4) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0012626 k( 5) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0012626 k( 6) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0012626 k( 7) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0037879 k( 8) = ( 0.0000000 0.0833333 0.0909091), wk = 0.0075758 k( 9) = ( 0.0000000 0.0833333 0.1818182), wk = 0.0075758 k( 10) = ( 0.0000000 0.0833333 0.2727273), wk = 0.0075758 k( 11) = ( 0.0000000 0.0833333 0.3636364), wk = 0.0075758 k( 12) = ( 0.0000000 0.0833333 0.4545455), wk = 0.0075758 k( 13) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0037879 k( 14) = ( 0.0000000 0.1666667 0.0909091), wk = 0.0075758 k( 15) = ( 0.0000000 0.1666667 0.1818182), wk = 0.0075758 k( 16) = ( 0.0000000 0.1666667 0.2727273), wk = 0.0075758 k( 17) = ( 0.0000000 0.1666667 0.3636364), wk = 0.0075758 k( 18) = ( 0.0000000 0.1666667 0.4545455), wk = 0.0075758 k( 19) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0037879 k( 20) = ( 0.0000000 0.2500000 0.0909091), wk = 0.0075758 k( 21) = ( 0.0000000 0.2500000 0.1818182), wk = 0.0075758 k( 22) = ( 0.0000000 0.2500000 0.2727273), wk = 0.0075758 k( 23) = ( 0.0000000 0.2500000 0.3636364), wk = 0.0075758 k( 24) = ( 0.0000000 0.2500000 0.4545455), wk = 0.0075758 k( 25) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0037879 k( 26) = ( 0.0000000 0.3333333 0.0909091), wk = 0.0075758 k( 27) = ( 0.0000000 0.3333333 0.1818182), wk = 0.0075758 k( 28) = ( 0.0000000 0.3333333 0.2727273), wk = 0.0075758 k( 29) = ( 0.0000000 0.3333333 0.3636364), wk = 0.0075758 k( 30) = ( 0.0000000 0.3333333 0.4545455), wk = 0.0075758 k( 31) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0037879 k( 32) = ( 0.0000000 0.4166667 0.0909091), wk = 0.0075758 k( 33) = ( 0.0000000 0.4166667 0.1818182), wk = 0.0075758 k( 34) = ( 0.0000000 0.4166667 0.2727273), wk = 0.0075758 k( 35) = ( 0.0000000 0.4166667 0.3636364), wk = 0.0075758 k( 36) = ( 0.0000000 0.4166667 0.4545455), wk = 0.0075758 k( 37) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0018939 k( 38) = ( 0.0000000 -0.5000000 0.0909091), wk = 0.0037879 k( 39) = ( 0.0000000 -0.5000000 0.1818182), wk = 0.0037879 k( 40) = ( 0.0000000 -0.5000000 0.2727273), wk = 0.0037879 k( 41) = ( 0.0000000 -0.5000000 0.3636364), wk = 0.0037879 k( 42) = ( 0.0000000 -0.5000000 0.4545455), wk = 0.0037879 k( 43) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0037879 k( 44) = ( 0.0833333 0.0833333 0.0909091), wk = 0.0075758 k( 45) = ( 0.0833333 0.0833333 0.1818182), wk = 0.0075758 k( 46) = ( 0.0833333 0.0833333 0.2727273), wk = 0.0075758 k( 47) = ( 0.0833333 0.0833333 0.3636364), wk = 0.0075758 k( 48) = ( 0.0833333 0.0833333 0.4545455), wk = 0.0075758 k( 49) = ( 0.0833333 0.1666667 0.0000000), wk = 0.0075758 k( 50) = ( 0.0833333 0.1666667 0.0909091), wk = 0.0151515 k( 51) = ( 0.0833333 0.1666667 0.1818182), wk = 0.0151515 k( 52) = ( 0.0833333 0.1666667 0.2727273), wk = 0.0151515 k( 53) = ( 0.0833333 0.1666667 0.3636364), wk = 0.0151515 k( 54) = ( 0.0833333 0.1666667 0.4545455), wk = 0.0151515 k( 55) = ( 0.0833333 0.2500000 -0.0000000), wk = 0.0075758 k( 56) = ( 0.0833333 0.2500000 0.0909091), wk = 0.0151515 k( 57) = ( 0.0833333 0.2500000 0.1818182), wk = 0.0151515 k( 58) = ( 0.0833333 0.2500000 0.2727273), wk = 0.0151515 k( 59) = ( 0.0833333 0.2500000 0.3636364), wk = 0.0151515 k( 60) = ( 0.0833333 0.2500000 0.4545455), wk = 0.0151515 k( 61) = ( 0.0833333 0.3333333 0.0000000), wk = 0.0075758 k( 62) = ( 0.0833333 0.3333333 0.0909091), wk = 0.0151515 k( 63) = ( 0.0833333 0.3333333 0.1818182), wk = 0.0151515 k( 64) = ( 0.0833333 0.3333333 0.2727273), wk = 0.0151515 k( 65) = ( 0.0833333 0.3333333 0.3636364), wk = 0.0151515 k( 66) = ( 0.0833333 0.3333333 0.4545455), wk = 0.0151515 k( 67) = ( 0.0833333 0.4166667 0.0000000), wk = 0.0075758 k( 68) = ( 0.0833333 0.4166667 0.0909091), wk = 0.0151515 k( 69) = ( 0.0833333 0.4166667 0.1818182), wk = 0.0151515 k( 70) = ( 0.0833333 0.4166667 0.2727273), wk = 0.0151515 k( 71) = ( 0.0833333 0.4166667 0.3636364), wk = 0.0151515 k( 72) = ( 0.0833333 0.4166667 0.4545455), wk = 0.0151515 k( 73) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0037879 k( 74) = ( 0.1666667 0.1666667 0.0909091), wk = 0.0075758 k( 75) = ( 0.1666667 0.1666667 0.1818182), wk = 0.0075758 k( 76) = ( 0.1666667 0.1666667 0.2727273), wk = 0.0075758 k( 77) = ( 0.1666667 0.1666667 0.3636364), wk = 0.0075758 k( 78) = ( 0.1666667 0.1666667 0.4545455), wk = 0.0075758 k( 79) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0075758 k( 80) = ( 0.1666667 0.2500000 0.0909091), wk = 0.0151515 k( 81) = ( 0.1666667 0.2500000 0.1818182), wk = 0.0151515 k( 82) = ( 0.1666667 0.2500000 0.2727273), wk = 0.0151515 k( 83) = ( 0.1666667 0.2500000 0.3636364), wk = 0.0151515 k( 84) = ( 0.1666667 0.2500000 0.4545455), wk = 0.0151515 k( 85) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0075758 k( 86) = ( 0.1666667 0.3333333 0.0909091), wk = 0.0151515 k( 87) = ( 0.1666667 0.3333333 0.1818182), wk = 0.0151515 k( 88) = ( 0.1666667 0.3333333 0.2727273), wk = 0.0151515 k( 89) = ( 0.1666667 0.3333333 0.3636364), wk = 0.0151515 k( 90) = ( 0.1666667 0.3333333 0.4545455), wk = 0.0151515 k( 91) = ( 0.1666667 0.4166667 0.0000000), wk = 0.0037879 k( 92) = ( 0.1666667 0.4166667 0.0909091), wk = 0.0075758 k( 93) = ( 0.1666667 0.4166667 0.1818182), wk = 0.0075758 k( 94) = ( 0.1666667 0.4166667 0.2727273), wk = 0.0075758 k( 95) = ( 0.1666667 0.4166667 0.3636364), wk = 0.0075758 k( 96) = ( 0.1666667 0.4166667 0.4545455), wk = 0.0075758 k( 97) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0037879 k( 98) = ( 0.2500000 0.2500000 0.0909091), wk = 0.0075758 k( 99) = ( 0.2500000 0.2500000 0.1818182), wk = 0.0075758 k( 100) = ( 0.2500000 0.2500000 0.2727273), wk = 0.0075758 k( 101) = ( 0.2500000 0.2500000 0.3636364), wk = 0.0075758 k( 102) = ( 0.2500000 0.2500000 0.4545455), wk = 0.0075758 k( 103) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0075758 k( 104) = ( 0.2500000 0.3333333 0.0909091), wk = 0.0151515 k( 105) = ( 0.2500000 0.3333333 0.1818182), wk = 0.0151515 k( 106) = ( 0.2500000 0.3333333 0.2727273), wk = 0.0151515 k( 107) = ( 0.2500000 0.3333333 0.3636364), wk = 0.0151515 k( 108) = ( 0.2500000 0.3333333 0.4545455), wk = 0.0151515 k( 109) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0012626 k( 110) = ( 0.3333333 0.3333333 0.0909091), wk = 0.0025253 k( 111) = ( 0.3333333 0.3333333 0.1818182), wk = 0.0025253 k( 112) = ( 0.3333333 0.3333333 0.2727273), wk = 0.0025253 k( 113) = ( 0.3333333 0.3333333 0.3636364), wk = 0.0025253 k( 114) = ( 0.3333333 0.3333333 0.4545455), wk = 0.0025253 Dense grid: 3481 G-vectors FFT dimensions: ( 24, 24, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 32, 12) NL pseudopotentials 0.01 Mb ( 16, 34) Each V/rho on FFT grid 0.01 Mb ( 576) Each G-vector array 0.00 Mb ( 98) G-vector shells 0.00 Mb ( 45) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 32, 48) Each subspace H/S matrix 0.00 Mb ( 12, 12) Each matrix 0.01 Mb ( 34, 2, 12) Arrays for rho mixing 0.07 Mb ( 576, 8) Initial potential from superposition of free atoms starting charge 3.99945, renormalised to 4.00000 Starting wfc are 8 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 1.4 secs per-process dynamical memory: 8.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 2.5 total cpu time spent up to now is 4.5 secs total energy = -11.38959014 Ry Harris-Foulkes estimate = -11.38959722 Ry estimated scf accuracy < 0.00492375 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 1.1 total cpu time spent up to now is 5.3 secs total energy = -11.38967715 Ry Harris-Foulkes estimate = -11.38965779 Ry estimated scf accuracy < 0.00041201 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-05, avg # of iterations = 1.5 total cpu time spent up to now is 6.3 secs total energy = -11.38968090 Ry Harris-Foulkes estimate = -11.38968089 Ry estimated scf accuracy < 0.00000153 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-08, avg # of iterations = 3.1 total cpu time spent up to now is 7.6 secs total energy = -11.38968142 Ry Harris-Foulkes estimate = -11.38968144 Ry estimated scf accuracy < 0.00000004 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 1.7 total cpu time spent up to now is 8.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 417 PWs) bands (ev): -3.3918 -3.3918 19.4016 19.4016 20.6870 20.6870 23.3505 23.3505 23.4103 23.4103 24.4836 24.4844 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0968 ( 417 PWs) bands (ev): -3.1816 -3.1816 16.3977 16.3977 23.5041 23.5041 23.5705 23.5705 23.6023 23.6023 24.6533 24.6543 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1936 ( 429 PWs) bands (ev): -2.5534 -2.5534 12.9547 12.9547 23.9922 23.9922 24.0513 24.0513 25.1454 25.1454 25.1471 25.1471 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2904 ( 424 PWs) bands (ev): -1.5157 -1.5157 9.7326 9.7326 24.7938 24.7938 24.8518 24.8518 25.8994 25.8994 25.9011 25.9011 occupation numbers 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 0.0000 0.3872 ( 430 PWs) bands (ev): -0.0910 -0.0910 6.8260 6.8260 25.9039 25.9039 25.9622 25.9622 26.7627 26.7627 26.7644 26.7645 occupation numbers 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 0.0000 0.4840 ( 430 PWs) bands (ev): 1.6003 1.6003 4.3872 4.3872 27.2203 27.2204 27.2887 27.2887 27.4078 27.4078 27.4095 27.4095 occupation numbers 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 0.0962-0.0000 ( 413 PWs) bands (ev): -3.1816 -3.1816 18.7408 18.7408 20.8615 20.8615 21.5511 21.5511 21.8896 21.8896 24.9510 24.9513 occupation numbers 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 0.0962 0.0968 ( 419 PWs) bands (ev): -2.9716 -2.9716 16.4231 16.4231 20.8393 20.8393 22.0572 22.0572 23.4870 23.4870 25.6710 25.6711 occupation numbers 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 0.0962 0.1936 ( 423 PWs) bands (ev): -2.3440 -2.3440 13.0999 13.0999 21.3441 21.3441 22.5583 22.5583 24.7186 24.7186 26.9545 26.9545 occupation numbers 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 0.0962 0.2904 ( 433 PWs) bands (ev): -1.3074 -1.3074 9.9111 9.9111 22.1971 22.1971 23.3756 23.3756 25.6395 25.6395 27.6623 27.6623 occupation numbers 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 0.0962 0.3872 ( 435 PWs) bands (ev): 0.1160 0.1160 7.0173 7.0173 23.3329 23.3329 24.4555 24.4555 26.5738 26.5738 28.4433 28.4433 occupation numbers 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 0.0962 0.4840 ( 439 PWs) bands (ev): 1.8066 1.8066 4.5834 4.5834 24.5126 24.5126 25.5457 25.5458 26.9823 26.9823 28.5281 28.5282 occupation numbers 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 0.1925-0.0000 ( 429 PWs) bands (ev): -2.5527 -2.5527 16.1435 16.1435 20.2466 20.2466 20.3094 20.3094 21.3862 21.3862 25.2147 25.2147 occupation numbers 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 0.1925 0.0968 ( 427 PWs) bands (ev): -2.3433 -2.3433 15.7561 15.7561 18.2939 18.2939 20.4820 20.4820 22.5689 22.5689 26.8076 26.8077 occupation numbers 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 0.1925 0.1936 ( 432 PWs) bands (ev): -1.7176 -1.7176 13.4436 13.4436 17.8464 17.8464 20.9948 20.9948 23.3825 23.3825 29.5295 29.8724 occupation numbers 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 0.1925 0.2904 ( 431 PWs) bands (ev): -0.6840 -0.6840 10.4275 10.4275 18.5876 18.5876 21.8328 21.8328 24.1936 24.1936 29.5071 29.5073 occupation numbers 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 0.1925 0.3872 ( 431 PWs) bands (ev): 0.7352 0.7352 7.5851 7.5851 19.7553 19.7553 22.9427 22.9427 24.6459 24.6459 27.7619 27.7619 occupation numbers 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 0.1925 0.4840 ( 436 PWs) bands (ev): 2.4229 2.4229 5.1690 5.1690 21.0488 21.0488 23.7816 23.7816 24.0685 24.0685 27.6911 27.6928 occupation numbers 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 0.2887-0.0000 ( 435 PWs) bands (ev): -1.5093 -1.5093 12.8059 12.8059 19.0687 19.0687 19.5265 19.5265 22.2562 22.2562 25.8905 25.8905 occupation numbers 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 0.2887 0.0968 ( 437 PWs) bands (ev): -1.3009 -1.3009 12.9216 12.9216 18.0968 18.0968 19.2434 19.2434 21.9285 21.9285 28.0368 28.0368 occupation numbers 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 0.2887 0.1936 ( 432 PWs) bands (ev): -0.6785 -0.6785 12.9391 12.9391 15.6285 15.6285 19.7636 19.7636 22.1992 22.1992 29.3230 29.3230 occupation numbers 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 0.2887 0.2904 ( 430 PWs) bands (ev): 0.3495 0.3495 11.1501 11.1501 15.2462 15.2462 20.6160 20.6160 22.6430 22.6430 26.8427 26.8427 occupation numbers 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 0.2887 0.3872 ( 428 PWs) bands (ev): 1.7609 1.7609 8.5001 8.5001 16.3019 16.3019 21.7510 21.7510 22.0619 22.0619 25.9932 25.9933 occupation numbers 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 0.2887 0.4840 ( 433 PWs) bands (ev): 3.4416 3.4416 6.1332 6.1332 17.6551 17.6551 20.4551 20.4551 22.9181 22.9181 26.6833 26.6847 occupation numbers 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 0.3849-0.0000 ( 441 PWs) bands (ev): -0.0588 -0.0588 9.5793 9.5793 18.1811 18.1811 18.9308 18.9308 23.4652 23.4652 27.1137 27.1137 occupation numbers 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 0.3849 0.0968 ( 437 PWs) bands (ev): 0.1479 0.1479 9.7562 9.7562 18.3096 18.3096 18.3592 18.3592 22.0429 22.0429 29.3592 29.3593 occupation numbers 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 0.3849 0.1936 ( 435 PWs) bands (ev): 0.7655 0.7655 10.2541 10.2541 16.1001 16.1001 18.8820 18.8820 21.3861 21.3861 26.6001 26.6001 occupation numbers 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 0.3849 0.2904 ( 432 PWs) bands (ev): 1.7848 1.7848 10.7817 10.7817 13.6093 13.6093 19.7437 19.7437 21.0149 21.0149 24.6158 24.6158 occupation numbers 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 0.3849 0.3872 ( 436 PWs) bands (ev): 3.1828 3.1828 9.6045 9.6045 13.2910 13.2910 19.3101 19.3101 20.8971 20.8971 24.7850 24.7850 occupation numbers 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 0.3849 0.4840 ( 439 PWs) bands (ev): 4.8475 4.8475 7.4402 7.4402 14.5296 14.5296 17.3483 17.3483 22.0978 22.0978 25.8385 25.8390 occupation numbers 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 0.4811-0.0000 ( 438 PWs) bands (ev): 1.7870 1.7870 6.6402 6.6402 17.6487 17.6487 18.5257 18.5257 24.9810 24.9810 28.7817 28.7817 occupation numbers 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 0.4811 0.0968 ( 438 PWs) bands (ev): 1.9915 1.9915 6.8330 6.8330 17.8252 17.8252 18.3082 18.3082 23.0958 23.0958 27.0513 27.0513 occupation numbers 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 0.4811 0.1936 ( 438 PWs) bands (ev): 2.6021 2.6021 7.4031 7.4031 17.0552 17.0552 18.3529 18.3529 21.1166 21.1166 24.2590 24.2590 occupation numbers 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 0.4811 0.2904 ( 437 PWs) bands (ev): 3.6082 3.6082 8.3110 8.3110 14.6509 14.6509 19.1927 19.1927 19.2233 19.2233 23.3136 23.3136 occupation numbers 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 0.4811 0.3872 ( 438 PWs) bands (ev): 4.9828 4.9828 9.3301 9.3301 12.2960 12.2960 16.7459 16.7459 20.3835 20.3835 24.0834 24.0835 occupation numbers 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 0.4811 0.4840 ( 435 PWs) bands (ev): 6.6048 6.6048 8.8931 8.8931 11.8718 11.8718 14.6464 14.6464 21.6062 21.6062 25.1818 25.2947 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0122 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 438 PWs) bands (ev): 3.8341 3.8341 4.2254 4.2254 17.4713 17.4713 18.3828 18.3828 26.3070 26.3070 27.6763 27.6763 occupation numbers 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 = 0.0000-0.5774 0.0968 ( 442 PWs) bands (ev): 4.0416 4.0416 4.4182 4.4182 17.6481 17.6481 18.2668 18.2668 24.6966 24.6966 24.9955 24.9955 occupation numbers 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 = 0.0000-0.5774 0.1936 ( 438 PWs) bands (ev): 4.6606 4.6606 4.9920 4.9920 17.5161 17.5161 18.1766 18.1766 21.3285 21.3285 23.0372 23.0372 occupation numbers 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 = 0.0000-0.5774 0.2904 ( 440 PWs) bands (ev): 5.6803 5.6803 5.9271 5.9271 15.6604 15.6604 17.9766 17.9766 19.0452 19.0452 22.9171 22.9171 occupation numbers 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 = 0.0000-0.5774 0.3872 ( 444 PWs) bands (ev): 7.0787 7.0787 7.1550 7.1550 13.3116 13.3116 15.1194 15.1194 20.2122 20.2122 23.8524 23.8524 occupation numbers 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 = 0.0000-0.5774 0.4840 ( 436 PWs) bands (ev): 8.3555 8.3555 8.7970 8.7970 11.0429 11.0429 13.0988 13.0988 21.4424 21.4424 24.9966 24.9967 occupation numbers 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 = 0.0833 0.1443-0.0000 ( 421 PWs) bands (ev): -2.7621 -2.7621 17.3811 17.3811 18.9246 18.9246 21.2113 21.2113 21.9661 21.9661 25.5500 25.5500 occupation numbers 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 = 0.0833 0.1443 0.0968 ( 424 PWs) bands (ev): -2.5525 -2.5525 16.2519 16.2519 19.1037 19.1037 19.6342 19.6342 24.4956 24.4957 25.7127 25.7127 occupation numbers 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 = 0.0833 0.1443 0.1936 ( 430 PWs) bands (ev): -1.9261 -1.9261 13.3558 13.3558 19.6320 19.6320 19.6998 19.6998 26.1896 26.1896 26.3329 26.3330 occupation numbers 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 = 0.0833 0.1443 0.2904 ( 433 PWs) bands (ev): -0.8916 -0.8916 10.2597 10.2597 20.4768 20.4768 20.5045 20.5045 26.9289 26.9289 27.2317 27.2317 occupation numbers 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 = 0.0833 0.1443 0.3872 ( 437 PWs) bands (ev): 0.5291 0.5291 7.3971 7.3971 21.5731 21.5731 21.6974 21.6974 26.8869 26.8869 27.6682 27.6682 occupation numbers 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 = 0.0833 0.1443 0.4840 ( 440 PWs) bands (ev): 2.2179 2.2179 4.9743 4.9743 22.5671 22.5671 23.1825 23.1825 25.2168 25.2168 27.2957 27.2957 occupation numbers 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 = 0.0833 0.2406-0.0000 ( 428 PWs) bands (ev): -1.9259 -1.9259 14.5926 14.5926 16.9633 16.9633 21.9076 21.9076 22.0333 22.0333 25.9640 25.9640 occupation numbers 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 = 0.0833 0.2406 0.0968 ( 434 PWs) bands (ev): -1.7171 -1.7171 14.5745 14.5745 16.9092 16.9092 19.1592 19.1592 24.1166 24.1166 27.0721 27.0721 occupation numbers 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 = 0.0833 0.2406 0.1936 ( 433 PWs) bands (ev): -1.0933 -1.0933 13.5516 13.5516 16.4306 16.4306 18.3655 18.3655 25.0000 25.0000 28.6816 28.6816 occupation numbers 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 = 0.0833 0.2406 0.2904 ( 432 PWs) bands (ev): -0.0631 -0.0631 10.9041 10.9041 16.9696 16.9696 19.0668 19.0668 25.4630 25.4631 28.1083 28.1083 occupation numbers 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 = 0.0833 0.2406 0.3872 ( 433 PWs) bands (ev): 1.3516 1.3516 8.1414 8.1414 18.1064 18.1064 20.1791 20.1791 24.3657 24.3657 27.2381 27.2382 occupation numbers 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 = 0.0833 0.2406 0.4840 ( 436 PWs) bands (ev): 3.0355 3.0355 5.7499 5.7499 19.3768 19.3768 21.3353 21.3353 22.5847 22.5847 25.5892 25.5893 occupation numbers 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 = 0.0833 0.3368-0.0000 ( 438 PWs) bands (ev): -0.6789 -0.6789 11.3042 11.3042 15.8491 15.8491 21.8147 21.8147 22.9488 22.9488 26.7280 26.7280 occupation numbers 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 = 0.0833 0.3368 0.0968 ( 437 PWs) bands (ev): -0.4714 -0.4714 11.4607 11.4607 15.9102 15.9102 19.6922 19.6922 23.4829 23.4829 28.6664 28.6664 occupation numbers 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 = 0.0833 0.3368 0.1936 ( 437 PWs) bands (ev): 0.1482 0.1482 11.8344 11.8344 15.3764 15.3764 17.6885 17.6885 23.8870 23.8870 28.0883 28.0883 occupation numbers 1.0000 1.0000 0.1612 0.1612 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368 0.2904 ( 434 PWs) bands (ev): 1.1714 1.1714 11.4329 11.4329 14.0970 14.0970 18.0089 18.0089 23.4696 23.4696 26.4873 26.4874 occupation numbers 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 = 0.0833 0.3368 0.3872 ( 437 PWs) bands (ev): 2.5756 2.5756 9.1868 9.1868 14.8382 14.8382 18.9462 18.9462 21.5835 21.5835 26.2581 26.2582 occupation numbers 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 = 0.0833 0.3368 0.4840 ( 438 PWs) bands (ev): 4.2484 4.2484 6.8900 6.8900 16.1521 16.1521 18.8200 18.8200 20.9157 20.9157 24.3153 24.3153 occupation numbers 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 = 0.0833 0.4330-0.0000 ( 443 PWs) bands (ev): 0.9698 0.9698 8.2162 8.2162 15.1244 15.1244 21.4896 21.4896 24.3163 24.3163 28.0995 28.0995 occupation numbers 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 = 0.0833 0.4330 0.0968 ( 440 PWs) bands (ev): 1.1753 1.1753 8.4026 8.4026 15.2448 15.2448 20.4874 20.4874 23.3717 23.3717 28.4029 28.4029 occupation numbers 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 = 0.0833 0.4330 0.1936 ( 437 PWs) bands (ev): 1.7890 1.7890 8.9468 8.9468 15.3623 15.3623 18.1029 18.1029 22.8956 22.8956 25.7868 25.7868 occupation numbers 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 = 0.0833 0.4330 0.2904 ( 438 PWs) bands (ev): 2.8013 2.8013 9.7550 9.7550 13.9672 13.9672 17.4032 17.4032 21.1544 21.1544 25.3470 25.3470 occupation numbers 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 = 0.0833 0.4330 0.3872 ( 435 PWs) bands (ev): 4.1876 4.1876 10.0062 10.0062 12.4278 12.4278 17.5909 17.5909 19.4246 19.4246 25.5057 25.5059 occupation numbers 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 = 0.0833 0.4330 0.4840 ( 435 PWs) bands (ev): 5.8343 5.8343 8.3181 8.3181 13.2371 13.2371 16.0239 16.0239 20.1075 20.1075 23.4818 23.4818 occupation numbers 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 = 0.0833 0.5292-0.0000 ( 444 PWs) bands (ev): 3.0020 3.0020 5.4520 5.4520 14.7610 14.7610 21.2781 21.2781 25.9111 25.9111 28.3988 28.3988 occupation numbers 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 = 0.0833 0.5292 0.0968 ( 442 PWs) bands (ev): 3.2052 3.2052 5.6480 5.6480 14.9018 14.9018 20.9038 20.9038 24.2925 24.2925 26.1103 26.1103 occupation numbers 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 = 0.0833 0.5292 0.1936 ( 436 PWs) bands (ev): 3.8111 3.8111 6.2304 6.2304 15.2223 15.2223 19.2576 19.2576 21.7898 21.7898 24.4445 24.4445 occupation numbers 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 = 0.0833 0.5292 0.2904 ( 437 PWs) bands (ev): 4.8072 4.8072 7.1769 7.1769 14.8942 14.8942 17.5674 17.5674 18.9830 18.9830 24.8343 24.8343 occupation numbers 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 = 0.0833 0.5292 0.3872 ( 435 PWs) bands (ev): 6.1603 6.1603 8.4035 8.4035 12.9412 12.9412 15.7505 15.7505 18.6027 18.6027 25.1210 25.1210 occupation numbers 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 = 0.0833 0.5292 0.4840 ( 435 PWs) bands (ev): 7.7193 7.7193 9.3430 9.3430 11.2180 11.2180 13.7334 13.7334 19.7262 19.7262 23.0682 23.0682 occupation numbers 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 = 0.1667 0.2887-0.0000 ( 439 PWs) bands (ev): -0.8860 -0.8860 13.0821 13.0821 13.7524 13.7524 22.7757 22.7757 23.4018 23.4018 27.1208 27.1208 occupation numbers 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 = 0.1667 0.2887 0.0968 ( 433 PWs) bands (ev): -0.6784 -0.6784 13.1598 13.1598 13.9387 13.9387 19.7086 19.7086 26.0958 26.0958 27.2680 27.2680 occupation numbers 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 = 0.1667 0.2887 0.1936 ( 435 PWs) bands (ev): -0.0580 -0.0580 13.0746 13.0746 14.4907 14.4907 16.9224 16.9224 27.1945 27.1946 27.6373 27.6374 occupation numbers 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 = 0.1667 0.2887 0.2904 ( 433 PWs) bands (ev): 0.9664 0.9664 11.5362 11.5362 15.3811 15.3811 16.1917 16.1917 25.3766 25.3766 27.0329 27.0329 occupation numbers 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 = 0.1667 0.2887 0.3872 ( 438 PWs) bands (ev): 2.3725 2.3725 9.0306 9.0306 16.5220 16.5220 17.1183 17.1183 22.9290 22.9290 24.6505 24.6505 occupation numbers 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 = 0.1667 0.2887 0.4840 ( 435 PWs) bands (ev): 4.0476 4.0476 6.7038 6.7038 17.5737 17.5737 18.6803 18.6803 20.6481 20.6481 22.8674 22.8674 occupation numbers 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 = 0.1667 0.3849-0.0000 ( 441 PWs) bands (ev): 0.5596 0.5596 10.1522 10.1522 12.5112 12.5112 23.9771 23.9771 24.1938 24.1938 28.0966 28.0967 occupation numbers 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 = 0.1667 0.3849 0.0968 ( 440 PWs) bands (ev): 0.7656 0.7656 10.3253 10.3253 12.6732 12.6732 20.8456 20.8456 26.0972 26.0972 29.1521 29.1524 occupation numbers 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 = 0.1667 0.3849 0.1936 ( 438 PWs) bands (ev): 1.3808 1.3808 10.8064 10.8064 13.1016 13.1016 17.6733 17.6733 25.6382 25.6382 28.0929 28.0929 occupation numbers 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 = 0.1667 0.3849 0.2904 ( 437 PWs) bands (ev): 2.3959 2.3959 11.2633 11.2633 13.3677 13.3677 15.6123 15.6123 23.0771 23.0771 25.8666 25.8666 occupation numbers 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 = 0.1667 0.3849 0.3872 ( 439 PWs) bands (ev): 3.7874 3.7874 10.0871 10.0871 13.7525 13.7525 15.9906 15.9906 20.4988 20.4988 23.1720 23.1720 occupation numbers 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 = 0.1667 0.3849 0.4840 ( 440 PWs) bands (ev): 5.4433 5.4433 7.9898 7.9898 14.9086 14.9086 17.0029 17.0029 18.5547 18.5547 21.1959 21.1959 occupation numbers 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 = 0.1667 0.4811-0.0000 ( 444 PWs) bands (ev): 2.3994 2.3994 7.2336 7.2336 11.9294 11.9294 24.4388 24.4388 25.4708 25.4708 29.4878 29.4879 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.0968 ( 442 PWs) bands (ev): 2.6030 2.6030 7.4249 7.4249 12.0988 12.0988 22.2181 22.2181 25.7615 25.7615 27.8053 27.8053 occupation numbers 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 = 0.1667 0.4811 0.1936 ( 438 PWs) bands (ev): 3.2108 3.2108 7.9898 7.9898 12.5728 12.5728 19.1165 19.1165 23.5149 23.5149 27.4099 27.4100 occupation numbers 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 = 0.1667 0.4811 0.2904 ( 436 PWs) bands (ev): 4.2115 4.2115 8.8854 8.8854 13.1099 13.1099 16.4182 16.4182 20.5341 20.5341 25.2478 25.2478 occupation numbers 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 = 0.1667 0.4811 0.3872 ( 439 PWs) bands (ev): 5.5770 5.5770 9.8672 9.8672 12.5195 12.5195 15.5378 15.5378 18.0062 18.0062 22.4955 22.4955 occupation numbers 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 = 0.1667 0.4811 0.4840 ( 440 PWs) bands (ev): 7.1854 7.1854 9.4021 9.4021 12.3479 12.3479 15.0507 15.0507 17.3895 17.3895 20.3991 20.3991 occupation numbers 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 = 0.1667 0.5774-0.0000 ( 439 PWs) bands (ev): 4.4451 4.4451 4.8228 4.8228 11.7377 11.7377 24.4666 24.4666 26.7177 26.7177 28.2650 28.2650 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5774 0.0968 ( 442 PWs) bands (ev): 4.6508 4.6508 5.0153 5.0153 11.9097 11.9097 23.0870 23.0870 25.5918 25.5918 26.7090 26.7090 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5774 0.1936 ( 438 PWs) bands (ev): 5.2639 5.2639 5.5880 5.5880 12.3993 12.3993 20.4285 20.4285 21.9326 21.9326 27.1667 27.1668 occupation numbers 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 = 0.1667 0.5774 0.2904 ( 438 PWs) bands (ev): 6.2718 6.2718 6.5207 6.5207 13.0498 13.0498 17.8514 17.8514 18.5872 18.5872 25.0483 25.0483 occupation numbers 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 = 0.1667 0.5774 0.3872 ( 437 PWs) bands (ev): 7.6472 7.6472 7.7433 7.7433 13.0086 13.0086 15.7376 15.7376 16.4784 16.4784 22.2832 22.2832 occupation numbers 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 = 0.1667 0.5774 0.4840 ( 438 PWs) bands (ev): 8.9329 8.9329 9.3099 9.3099 11.4337 11.4337 13.7290 13.7290 17.0997 17.0997 20.1546 20.1546 occupation numbers 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 = 0.2500 0.4330-0.0000 ( 443 PWs) bands (ev): 2.1971 2.1971 9.2092 9.2092 9.5999 9.5999 25.3126 25.3126 26.0781 26.0781 29.6275 29.6275 occupation numbers 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 = 0.2500 0.4330 0.0968 ( 439 PWs) bands (ev): 2.4009 2.4009 9.3870 9.3870 9.7895 9.7895 22.2854 22.2854 27.8566 27.8566 29.4232 29.4241 occupation numbers 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 = 0.2500 0.4330 0.1936 ( 441 PWs) bands (ev): 3.0094 3.0094 9.8958 9.8958 10.3525 10.3525 18.9800 18.9800 25.0483 25.0483 26.5982 26.5982 occupation numbers 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 = 0.2500 0.4330 0.2904 ( 437 PWs) bands (ev): 4.0117 4.0117 10.5981 10.5981 11.2644 11.2644 16.0761 16.0761 22.0575 22.0575 23.3779 23.3779 occupation numbers 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 = 0.2500 0.4330 0.3872 ( 440 PWs) bands (ev): 5.3811 5.3811 10.7438 10.7438 12.4437 12.4437 14.4198 14.4198 19.3412 19.3412 20.6159 20.6159 occupation numbers 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 = 0.2500 0.4330 0.4840 ( 437 PWs) bands (ev): 7.0010 7.0010 9.3290 9.3290 13.5551 13.5551 15.1255 15.1255 16.9879 16.9879 18.7058 18.7058 occupation numbers 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 = 0.2500 0.5292-0.0000 ( 439 PWs) bands (ev): 4.2154 4.2154 6.6419 6.6419 9.0298 9.0298 26.7889 26.7889 27.0491 27.0491 29.4107 29.4107 occupation numbers 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 = 0.2500 0.5292 0.0968 ( 443 PWs) bands (ev): 4.4164 4.4164 6.8355 6.8355 9.2162 9.2162 23.8171 23.8171 26.7198 26.7198 29.2444 29.2444 occupation numbers 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 = 0.2500 0.5292 0.1936 ( 443 PWs) bands (ev): 5.0152 5.0152 7.4097 7.4097 9.7645 9.7645 20.6408 20.6408 23.2534 23.2534 25.7537 25.7537 occupation numbers 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 = 0.2500 0.5292 0.2904 ( 440 PWs) bands (ev): 5.9976 5.9976 8.3370 8.3370 10.6239 10.6239 17.6798 17.6798 20.0575 20.0575 22.5224 22.5224 occupation numbers 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 = 0.2500 0.5292 0.3872 ( 440 PWs) bands (ev): 7.3251 7.3251 9.5138 9.5138 11.5658 11.5658 15.2895 15.2895 17.3099 17.3099 19.7281 19.7281 occupation numbers 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 = 0.2500 0.5292 0.4840 ( 440 PWs) bands (ev): 8.8441 8.8441 10.2857 10.2857 11.8050 11.8050 14.4925 14.4925 15.3929 15.3929 17.6530 17.6530 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.6250 0.6250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 441 PWs) bands (ev): 6.0951 6.0951 6.6039 6.6039 6.6263 6.6263 27.5429 27.5429 28.2403 28.2404 29.9992 29.9995 occupation numbers 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 = 0.3333 0.5774 0.0968 ( 438 PWs) bands (ev): 6.2973 6.2973 6.7954 6.7954 6.8178 6.8178 24.7277 24.7277 27.3506 27.3506 27.3541 27.3541 occupation numbers 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 = 0.3333 0.5774 0.1936 ( 438 PWs) bands (ev): 6.8970 6.8970 7.3647 7.3647 7.3871 7.3871 21.6939 21.6939 23.7247 23.7247 23.7302 23.7302 occupation numbers 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 = 0.3333 0.5774 0.2904 ( 447 PWs) bands (ev): 7.8695 7.8695 8.2898 8.2898 8.3125 8.3125 18.8452 18.8452 20.4043 20.4043 20.4104 20.4104 occupation numbers 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 = 0.3333 0.5774 0.3872 ( 444 PWs) bands (ev): 9.1474 9.1474 9.4955 9.4955 9.5194 9.5194 16.2957 16.2957 17.5810 17.5810 17.5862 17.5862 occupation numbers 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 = 0.3333 0.5774 0.4840 ( 432 PWs) bands (ev): 10.4438 10.4438 10.6549 10.6549 10.6811 10.6811 14.3565 14.3565 15.6101 15.6101 15.6117 15.6117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.8120 ev ! total energy = -11.38968143 Ry Harris-Foulkes estimate = -11.38968143 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 5.10370977 Ry hartree contribution = 0.05939925 Ry xc contribution = -6.28450382 Ry ewald contribution = -10.26825186 Ry smearing contrib. (-TS) = -0.00003475 Ry convergence has been achieved in 5 iterations Writing output data file Si.save init_run : 0.32s CPU 0.38s WALL ( 1 calls) electrons : 6.80s CPU 7.32s WALL ( 1 calls) Called by init_run: wfcinit : 0.26s CPU 0.30s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 5.61s CPU 5.94s WALL ( 6 calls) sum_band : 1.14s CPU 1.18s WALL ( 6 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls) v_h : 0.00s CPU 0.00s WALL ( 6 calls) v_xc : 0.00s CPU 0.00s WALL ( 6 calls) newd : 0.05s CPU 0.06s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 1482 calls) cegterg : 5.44s CPU 5.63s WALL ( 684 calls) Called by sum_band: sum_band:bec : 0.65s CPU 0.66s WALL ( 684 calls) addusdens : 0.00s CPU 0.01s WALL ( 6 calls) Called by *egterg: h_psi : 2.43s CPU 2.61s WALL ( 2538 calls) s_psi : 0.08s CPU 0.10s WALL ( 2538 calls) g_psi : 0.00s CPU 0.00s WALL ( 1740 calls) cdiaghg : 2.64s CPU 2.64s WALL ( 2310 calls) cegterg:over : 0.14s CPU 0.14s WALL ( 1740 calls) cegterg:upda : 0.10s CPU 0.10s WALL ( 1740 calls) cegterg:last : 0.05s CPU 0.05s WALL ( 742 calls) cdiaghg:chol : 0.21s CPU 0.18s WALL ( 2310 calls) cdiaghg:inve : 0.04s CPU 0.05s WALL ( 2310 calls) cdiaghg:para : 0.18s CPU 0.23s WALL ( 4620 calls) Called by h_psi: h_psi:vloc : 2.16s CPU 2.36s WALL ( 2538 calls) h_psi:vnl : 0.26s CPU 0.25s WALL ( 2538 calls) add_vuspsi : 0.10s CPU 0.12s WALL ( 2538 calls) General routines calbec : 0.20s CPU 0.15s WALL ( 3222 calls) fft : 0.01s CPU 0.01s WALL ( 116 calls) fftw : 2.40s CPU 2.67s WALL ( 103364 calls) Parallel routines fft_scatter : 1.54s CPU 1.72s WALL ( 103480 calls) PWSCF : 8.64s CPU 13.15s WALL This run was terminated on: 21:14:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=