Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 127 47 13 5693 1270 196 Max 128 48 14 5695 1303 200 Sum 4591 1711 499 204967 46367 7119 bravais-lattice index = 14 lattice parameter (alat) = 8.7417 a.u. unit-cell volume = 472.3546 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.741669 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Be 4.00 9.01220 Be( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 204967 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 46367 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 322, 50) NL pseudopotentials 0.30 Mb ( 161, 124) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.04 Mb ( 5694) G-vector shells 0.01 Mb ( 1063) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.98 Mb ( 322, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.19 Mb ( 124, 2, 50) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 41.99673, renormalised to 42.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 45.5 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.63E-04, avg # of iterations = 3.0 total cpu time spent up to now is 17.0 secs total energy = -353.86148845 Ry Harris-Foulkes estimate = -354.03080810 Ry estimated scf accuracy < 0.21836022 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-04, avg # of iterations = 3.7 total cpu time spent up to now is 25.6 secs total energy = -353.83338089 Ry Harris-Foulkes estimate = -354.14810444 Ry estimated scf accuracy < 0.86941862 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-04, avg # of iterations = 3.2 total cpu time spent up to now is 33.1 secs total energy = -353.97785600 Ry Harris-Foulkes estimate = -353.97831415 Ry estimated scf accuracy < 0.00203828 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-06, avg # of iterations = 4.1 total cpu time spent up to now is 41.9 secs total energy = -353.97936359 Ry Harris-Foulkes estimate = -353.97938870 Ry estimated scf accuracy < 0.00009948 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-07, avg # of iterations = 3.1 total cpu time spent up to now is 48.7 secs total energy = -353.97938548 Ry Harris-Foulkes estimate = -353.97938518 Ry estimated scf accuracy < 0.00000273 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-09, avg # of iterations = 3.4 total cpu time spent up to now is 56.0 secs total energy = -353.97938615 Ry Harris-Foulkes estimate = -353.97938620 Ry estimated scf accuracy < 0.00000015 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-10, avg # of iterations = 2.8 total cpu time spent up to now is 62.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5817 PWs) bands (ev): -86.4202 -86.4202 -86.4097 -86.4097 -86.4097 -86.4097 -86.4097 -86.4097 -41.6778 -41.6778 -41.4425 -41.4425 -19.3586 -19.3586 -18.9116 -18.9116 -17.3014 -17.3014 -17.3014 -17.3014 -16.7794 -16.7794 -16.7794 -16.7794 4.3388 4.3388 9.7087 9.7087 9.7087 9.7087 10.1182 10.1182 10.3956 10.3956 10.4891 10.4891 10.4891 10.4891 11.1678 11.1678 11.1762 11.1762 11.1762 11.1762 16.2119 16.2119 16.2119 16.2119 17.6182 17.6182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 5838 PWs) bands (ev): -86.4198 -86.4198 -86.4101 -86.4101 -86.4097 -86.4097 -86.4097 -86.4097 -41.6693 -41.6693 -41.4512 -41.4512 -19.3474 -19.3474 -18.9357 -18.9357 -17.3155 -17.3155 -17.2709 -17.2709 -16.7994 -16.7994 -16.7651 -16.7651 4.5556 4.5556 9.4491 9.4491 9.6596 9.6596 9.6682 9.6682 10.1390 10.1390 10.4849 10.4849 10.5502 10.5502 11.3617 11.3617 11.3741 11.3741 11.9535 11.9535 16.1062 16.1062 16.1066 16.1066 17.4419 17.4419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 5831 PWs) bands (ev): -86.4188 -86.4188 -86.4111 -86.4111 -86.4097 -86.4097 -86.4097 -86.4097 -41.6471 -41.6471 -41.4739 -41.4739 -19.3167 -19.3167 -18.9939 -18.9939 -17.3446 -17.3446 -17.1919 -17.1919 -16.8558 -16.8558 -16.7354 -16.7354 5.1642 5.1642 8.3221 8.3221 9.5557 9.5557 9.5675 9.5675 9.9333 9.9333 10.7028 10.7028 10.7562 10.7562 11.7680 11.7680 11.8085 11.8085 12.7069 12.7069 15.7235 15.7235 15.7506 15.7506 15.9437 15.9437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 5813 PWs) bands (ev): -86.4177 -86.4177 -86.4121 -86.4121 -86.4097 -86.4097 -86.4097 -86.4097 -41.6237 -41.6237 -41.4976 -41.4976 -19.2825 -19.2825 -19.0492 -19.0492 -17.3661 -17.3661 -17.0998 -17.0998 -16.9307 -16.9307 -16.7135 -16.7135 6.0514 6.0514 7.1506 7.1506 9.4879 9.4879 9.4974 9.4974 10.2215 10.2215 10.8956 10.8956 10.9240 10.9240 12.1129 12.1129 12.2140 12.2140 12.2872 12.2872 15.0522 15.0522 15.1273 15.1273 16.0248 16.0248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 5838 PWs) bands (ev): -86.4198 -86.4198 -86.4101 -86.4101 -86.4097 -86.4097 -86.4097 -86.4097 -41.6693 -41.6693 -41.4512 -41.4512 -19.3474 -19.3474 -18.9357 -18.9357 -17.3155 -17.3155 -17.2709 -17.2709 -16.7994 -16.7994 -16.7651 -16.7651 4.5556 4.5556 9.4491 9.4491 9.6596 9.6596 9.6682 9.6682 10.1390 10.1390 10.4849 10.4849 10.5502 10.5502 11.3617 11.3617 11.3741 11.3741 11.9535 11.9535 16.1062 16.1062 16.1066 16.1066 17.4419 17.4419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 5833 PWs) bands (ev): -86.4197 -86.4197 -86.4102 -86.4102 -86.4097 -86.4097 -86.4097 -86.4097 -41.6663 -41.6663 -41.4543 -41.4543 -19.3433 -19.3433 -18.9439 -18.9439 -17.2967 -17.2967 -17.2861 -17.2861 -16.7859 -16.7859 -16.7786 -16.7786 4.6276 4.6276 8.9663 8.9663 9.9271 9.9271 9.9705 9.9705 10.1238 10.1238 10.4442 10.4442 10.4996 10.4996 11.3411 11.3411 11.3420 11.3420 12.0965 12.0965 15.7566 15.7566 16.2642 16.2642 17.7125 17.7125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 5839 PWs) bands (ev): -86.4188 -86.4188 -86.4110 -86.4110 -86.4097 -86.4097 -86.4097 -86.4097 -41.6480 -41.6480 -41.4729 -41.4729 -19.3180 -19.3180 -18.9917 -18.9917 -17.3253 -17.3253 -17.2225 -17.2225 -16.8311 -16.8311 -16.7495 -16.7495 5.1025 5.1025 8.3584 8.3584 9.3094 9.3094 9.9375 9.9375 10.1654 10.1654 10.7021 10.7021 10.7524 10.7524 11.6253 11.6253 11.6932 11.6932 12.6574 12.6574 15.2379 15.2379 16.1015 16.1015 16.2199 16.2199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 5820 PWs) bands (ev): -86.4177 -86.4177 -86.4122 -86.4122 -86.4097 -86.4097 -86.4097 -86.4097 -41.6227 -41.6227 -41.4986 -41.4986 -19.2812 -19.2812 -19.0514 -19.0514 -17.3558 -17.3558 -17.1261 -17.1261 -16.9082 -16.9082 -16.7193 -16.7193 5.8780 5.8780 7.5244 7.5244 8.9099 8.9099 9.7324 9.7324 10.4316 10.4316 11.0540 11.0540 11.1017 11.1017 11.8726 11.8726 12.1158 12.1158 12.5498 12.5498 14.6662 14.6662 15.1244 15.1244 16.0890 16.0890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0151 0.0151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 5804 PWs) bands (ev): -86.4172 -86.4172 -86.4126 -86.4126 -86.4097 -86.4097 -86.4097 -86.4097 -41.6124 -41.6124 -41.5090 -41.5090 -19.2657 -19.2657 -19.0736 -19.0736 -17.3669 -17.3669 -17.0651 -17.0651 -16.9629 -16.9629 -16.7088 -16.7088 6.4381 6.4381 6.9411 6.9411 8.8673 8.8673 9.5566 9.5566 10.9703 10.9703 11.0513 11.0513 11.0692 11.0692 11.6557 11.6557 12.3188 12.3188 12.5971 12.5971 14.2118 14.2118 14.8535 14.8535 16.1959 16.1959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 5820 PWs) bands (ev): -86.4181 -86.4181 -86.4118 -86.4118 -86.4097 -86.4097 -86.4097 -86.4097 -41.6314 -41.6314 -41.4897 -41.4897 -19.2943 -19.2943 -19.0312 -19.0312 -17.3542 -17.3542 -17.1452 -17.1452 -16.8934 -16.8934 -16.7225 -16.7225 5.5922 5.5922 7.9139 7.9139 8.9745 8.9745 9.4640 9.4640 10.5152 10.5152 10.8282 10.8282 11.1445 11.1445 11.8387 11.8387 12.0283 12.0283 12.6660 12.6660 14.6280 14.6280 15.9225 15.9225 15.9272 15.9273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 5837 PWs) bands (ev): -86.4192 -86.4192 -86.4107 -86.4107 -86.4097 -86.4097 -86.4097 -86.4097 -41.6559 -41.6559 -41.4649 -41.4649 -19.3291 -19.3291 -18.9714 -18.9714 -17.3293 -17.3293 -17.2301 -17.2301 -16.8276 -16.8276 -16.7491 -16.7491 4.9020 4.9020 8.7893 8.7893 9.4736 9.4736 9.5000 9.5000 10.2074 10.2074 10.6020 10.6020 10.7686 10.7686 11.4691 11.4691 11.6697 11.6697 12.5435 12.5435 15.5190 15.5190 16.2478 16.2478 16.7334 16.7334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0236 0.0236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 5831 PWs) bands (ev): -86.4188 -86.4188 -86.4111 -86.4111 -86.4097 -86.4097 -86.4097 -86.4097 -41.6471 -41.6471 -41.4739 -41.4739 -19.3167 -19.3167 -18.9939 -18.9939 -17.3446 -17.3446 -17.1919 -17.1919 -16.8558 -16.8558 -16.7354 -16.7354 5.1642 5.1642 8.3221 8.3221 9.5557 9.5557 9.5675 9.5675 9.9334 9.9334 10.7028 10.7028 10.7562 10.7562 11.7680 11.7680 11.8085 11.8085 12.7069 12.7069 15.7235 15.7235 15.7506 15.7506 15.9437 15.9437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 5839 PWs) bands (ev): -86.4188 -86.4188 -86.4110 -86.4110 -86.4097 -86.4097 -86.4097 -86.4097 -41.6480 -41.6480 -41.4729 -41.4729 -19.3180 -19.3180 -18.9917 -18.9917 -17.3253 -17.3253 -17.2225 -17.2225 -16.8311 -16.8311 -16.7495 -16.7495 5.1025 5.1025 8.3584 8.3584 9.3094 9.3094 9.9375 9.9375 10.1654 10.1654 10.7021 10.7021 10.7524 10.7524 11.6253 11.6253 11.6932 11.6932 12.6574 12.6574 15.2379 15.2379 16.1015 16.1015 16.2199 16.2199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 5806 PWs) bands (ev): -86.4182 -86.4182 -86.4117 -86.4117 -86.4097 -86.4097 -86.4097 -86.4097 -41.6339 -41.6339 -41.4872 -41.4872 -19.2976 -19.2976 -19.0261 -19.0261 -17.2818 -17.2818 -17.2577 -17.2577 -16.7971 -16.7971 -16.7801 -16.7801 5.4217 5.4217 7.8803 7.8803 9.1851 9.1851 10.5049 10.5049 10.5227 10.5227 10.6065 10.6065 10.6271 10.6271 11.7639 11.7639 11.7752 11.7752 12.7137 12.7137 14.5774 14.5774 15.9637 15.9637 15.9979 15.9979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 5805 PWs) bands (ev): -86.4171 -86.4171 -86.4128 -86.4128 -86.4097 -86.4097 -86.4097 -86.4097 -41.6095 -41.6095 -41.5119 -41.5119 -19.2608 -19.2608 -19.0807 -19.0807 -17.3211 -17.3211 -17.1802 -17.1802 -16.8589 -16.8589 -16.7416 -16.7416 6.0241 6.0241 7.4690 7.4690 8.8081 8.8081 10.2232 10.2232 10.2873 10.2873 11.0098 11.0098 11.3397 11.3397 11.9622 11.9622 12.0727 12.0727 12.9188 12.9188 13.9001 13.9001 15.0921 15.0921 15.5238 15.5240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 5805 PWs) bands (ev): -86.4163 -86.4163 -86.4136 -86.4136 -86.4097 -86.4097 -86.4097 -86.4097 -41.5911 -41.5911 -41.5305 -41.5305 -19.2328 -19.2328 -19.1169 -19.1169 -17.3544 -17.3544 -17.0781 -17.0781 -16.9501 -16.9501 -16.7125 -16.7125 6.6298 6.6298 7.1209 7.1209 8.4441 8.4441 9.8805 9.8805 10.2931 10.2931 11.4911 11.4911 11.6433 11.6433 12.0984 12.0984 12.3333 12.3333 12.6244 12.6244 13.9470 13.9470 14.0527 14.0527 15.1827 15.1827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 5818 PWs) bands (ev): -86.4170 -86.4170 -86.4129 -86.4129 -86.4097 -86.4097 -86.4097 -86.4097 -41.6065 -41.6065 -41.5150 -41.5150 -19.2571 -19.2571 -19.0857 -19.0857 -17.3631 -17.3631 -17.0645 -17.0645 -16.9649 -16.9649 -16.7085 -16.7085 6.2368 6.2368 7.5544 7.5544 8.3376 8.3376 9.5949 9.5949 10.6810 10.6810 11.1497 11.1497 11.7140 11.7140 11.9110 11.9110 12.2057 12.2057 12.9640 12.9640 13.3556 13.3556 15.1549 15.1549 15.2595 15.2595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 5820 PWs) bands (ev): -86.4181 -86.4181 -86.4118 -86.4118 -86.4097 -86.4097 -86.4097 -86.4097 -41.6314 -41.6314 -41.4897 -41.4897 -19.2943 -19.2943 -19.0312 -19.0312 -17.3542 -17.3542 -17.1452 -17.1452 -16.8934 -16.8934 -16.7225 -16.7225 5.5922 5.5922 7.9139 7.9139 8.9745 8.9745 9.4640 9.4640 10.5152 10.5152 10.8282 10.8282 11.1445 11.1445 11.8387 11.8387 12.0283 12.0283 12.6660 12.6660 14.6280 14.6280 15.9225 15.9225 15.9272 15.9272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 5813 PWs) bands (ev): -86.4177 -86.4177 -86.4121 -86.4121 -86.4097 -86.4097 -86.4097 -86.4097 -41.6237 -41.6237 -41.4976 -41.4976 -19.2825 -19.2825 -19.0492 -19.0492 -17.3661 -17.3661 -17.0998 -17.0998 -16.9307 -16.9307 -16.7135 -16.7135 6.0514 6.0514 7.1506 7.1506 9.4879 9.4879 9.4974 9.4974 10.2215 10.2215 10.8956 10.8956 10.9240 10.9240 12.1129 12.1129 12.2140 12.2140 12.2872 12.2872 15.0522 15.0522 15.1273 15.1273 16.0248 16.0248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 5820 PWs) bands (ev): -86.4177 -86.4177 -86.4122 -86.4122 -86.4097 -86.4097 -86.4097 -86.4097 -41.6227 -41.6227 -41.4986 -41.4986 -19.2812 -19.2812 -19.0514 -19.0514 -17.3558 -17.3558 -17.1261 -17.1261 -16.9082 -16.9082 -16.7193 -16.7193 5.8780 5.8780 7.5244 7.5244 8.9099 8.9099 9.7324 9.7324 10.4316 10.4316 11.0540 11.0540 11.1017 11.1017 11.8726 11.8726 12.1158 12.1158 12.5498 12.5498 14.6662 14.6662 15.1244 15.1244 16.0890 16.0890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0151 0.0151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 5805 PWs) bands (ev): -86.4171 -86.4171 -86.4128 -86.4128 -86.4097 -86.4097 -86.4097 -86.4097 -41.6095 -41.6095 -41.5119 -41.5119 -19.2608 -19.2608 -19.0807 -19.0807 -17.3211 -17.3211 -17.1802 -17.1802 -16.8589 -16.8589 -16.7416 -16.7416 6.0241 6.0241 7.4690 7.4690 8.8081 8.8081 10.2232 10.2232 10.2873 10.2873 11.0098 11.0098 11.3397 11.3397 11.9622 11.9622 12.0727 12.0727 12.9188 12.9188 13.9001 13.9001 15.0921 15.0921 15.5240 15.5246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 5802 PWs) bands (ev): -86.4161 -86.4161 -86.4138 -86.4138 -86.4097 -86.4097 -86.4097 -86.4097 -41.5870 -41.5870 -41.5346 -41.5346 -19.2236 -19.2236 -19.1280 -19.1280 -17.2604 -17.2604 -17.2468 -17.2468 -16.7979 -16.7979 -16.7882 -16.7882 6.4054 6.4054 7.1265 7.1265 9.0563 9.0563 9.9609 9.9609 10.5840 10.5840 10.6016 10.6016 11.7133 11.7133 12.2697 12.2697 12.2844 12.2844 13.1030 13.1030 13.5412 13.5412 14.7915 14.7915 14.8343 14.8345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 5812 PWs) bands (ev): -86.4152 -86.4152 -86.4147 -86.4147 -86.4097 -86.4097 -86.4097 -86.4097 -41.5667 -41.5667 -41.5550 -41.5550 -19.1931 -19.1931 -19.1621 -19.1621 -17.3165 -17.3165 -17.1651 -17.1651 -16.8690 -16.8690 -16.7399 -16.7399 6.8035 6.8035 6.8855 6.8855 8.9730 8.9730 9.6065 9.6065 10.3310 10.3310 11.0540 11.0540 12.1038 12.1038 12.3469 12.3469 12.3719 12.3719 12.8706 12.8706 13.3991 13.3991 14.4947 14.4947 14.7391 14.7391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 5805 PWs) bands (ev): -86.4163 -86.4163 -86.4136 -86.4136 -86.4097 -86.4097 -86.4097 -86.4097 -41.5911 -41.5911 -41.5305 -41.5305 -19.2328 -19.2328 -19.1169 -19.1169 -17.3544 -17.3544 -17.0781 -17.0781 -16.9501 -16.9501 -16.7125 -16.7125 6.6298 6.6298 7.1209 7.1209 8.4441 8.4441 9.8805 9.8805 10.2931 10.2931 11.4911 11.4911 11.6433 11.6433 12.0984 12.0984 12.3333 12.3333 12.6244 12.6244 13.9470 13.9470 14.0527 14.0527 15.1827 15.1827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 5804 PWs) bands (ev): -86.4172 -86.4172 -86.4126 -86.4126 -86.4097 -86.4097 -86.4097 -86.4097 -41.6124 -41.6124 -41.5090 -41.5090 -19.2657 -19.2657 -19.0736 -19.0736 -17.3669 -17.3669 -17.0651 -17.0651 -16.9629 -16.9629 -16.7088 -16.7088 6.4381 6.4381 6.9411 6.9411 8.8673 8.8673 9.5566 9.5566 10.9703 10.9703 11.0513 11.0513 11.0692 11.0692 11.6557 11.6557 12.3188 12.3188 12.5971 12.5971 14.2118 14.2118 14.8535 14.8535 16.1959 16.1959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 5839 PWs) bands (ev): -86.4188 -86.4188 -86.4110 -86.4110 -86.4097 -86.4097 -86.4097 -86.4097 -41.6480 -41.6480 -41.4729 -41.4729 -19.3180 -19.3180 -18.9917 -18.9917 -17.3253 -17.3253 -17.2225 -17.2225 -16.8311 -16.8311 -16.7495 -16.7495 5.1025 5.1025 8.3584 8.3584 9.3094 9.3094 9.9375 9.9375 10.1654 10.1654 10.7021 10.7021 10.7524 10.7524 11.6253 11.6253 11.6932 11.6932 12.6574 12.6574 15.2379 15.2379 16.1015 16.1015 16.2199 16.2199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 5837 PWs) bands (ev): -86.4192 -86.4192 -86.4107 -86.4107 -86.4097 -86.4097 -86.4097 -86.4097 -41.6559 -41.6559 -41.4649 -41.4649 -19.3291 -19.3291 -18.9714 -18.9714 -17.3293 -17.3293 -17.2301 -17.2301 -16.8276 -16.8276 -16.7491 -16.7491 4.9020 4.9020 8.7893 8.7893 9.4736 9.4736 9.5000 9.5000 10.2074 10.2074 10.6020 10.6020 10.7686 10.7686 11.4691 11.4691 11.6697 11.6697 12.5435 12.5435 15.5190 15.5190 16.2478 16.2478 16.7334 16.7334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0236 0.0236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 5822 PWs) bands (ev): -86.4179 -86.4179 -86.4120 -86.4120 -86.4097 -86.4097 -86.4097 -86.4097 -41.6267 -41.6267 -41.4945 -41.4945 -19.2873 -19.2873 -19.0423 -19.0423 -17.3397 -17.3397 -17.1671 -17.1671 -16.8736 -16.8736 -16.7313 -16.7313 5.6507 5.6507 7.8720 7.8720 8.8181 8.8181 9.7589 9.7589 10.6461 10.6461 10.7570 10.7570 11.2687 11.2687 11.8124 11.8124 11.9394 11.9394 12.7905 12.7905 14.3858 14.3858 15.6061 15.6061 15.9485 15.9486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 5794 PWs) bands (ev): -86.4168 -86.4168 -86.4131 -86.4131 -86.4097 -86.4097 -86.4097 -86.4097 -41.6024 -41.6024 -41.5191 -41.5191 -19.2505 -19.2505 -19.0944 -19.0944 -17.3590 -17.3590 -17.0764 -17.0764 -16.9527 -16.9527 -16.7110 -16.7110 6.3721 6.3721 7.3011 7.3011 8.4987 8.4987 9.6921 9.6921 10.6628 10.6628 11.0837 11.0837 11.6584 11.6584 11.9117 11.9117 12.3284 12.3284 12.7454 12.7454 13.6413 13.6413 14.8485 14.8485 15.3091 15.3091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 5820 PWs) bands (ev): -86.4177 -86.4177 -86.4122 -86.4122 -86.4097 -86.4097 -86.4097 -86.4097 -41.6227 -41.6227 -41.4986 -41.4986 -19.2812 -19.2812 -19.0514 -19.0514 -17.3558 -17.3558 -17.1261 -17.1261 -16.9082 -16.9082 -16.7193 -16.7193 5.8780 5.8780 7.5244 7.5244 8.9099 8.9099 9.7324 9.7324 10.4316 10.4316 11.0540 11.0540 11.1017 11.1017 11.8726 11.8726 12.1158 12.1158 12.5498 12.5498 14.6662 14.6662 15.1244 15.1244 16.0890 16.0890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0151 0.0151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 5820 PWs) bands (ev): -86.4181 -86.4181 -86.4118 -86.4118 -86.4097 -86.4097 -86.4097 -86.4097 -41.6314 -41.6314 -41.4897 -41.4897 -19.2943 -19.2943 -19.0312 -19.0312 -17.3542 -17.3542 -17.1452 -17.1452 -16.8934 -16.8934 -16.7225 -16.7225 5.5922 5.5922 7.9139 7.9139 8.9745 8.9745 9.4640 9.4640 10.5152 10.5152 10.8282 10.8282 11.1445 11.1445 11.8387 11.8387 12.0283 12.0283 12.6660 12.6660 14.6280 14.6280 15.9225 15.9225 15.9272 15.9272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 5822 PWs) bands (ev): -86.4179 -86.4179 -86.4120 -86.4120 -86.4097 -86.4097 -86.4097 -86.4097 -41.6267 -41.6267 -41.4945 -41.4945 -19.2873 -19.2873 -19.0423 -19.0423 -17.3397 -17.3397 -17.1671 -17.1671 -16.8736 -16.8736 -16.7313 -16.7313 5.6507 5.6507 7.8720 7.8720 8.8181 8.8181 9.7589 9.7589 10.6461 10.6461 10.7570 10.7570 11.2687 11.2687 11.8124 11.8124 11.9394 11.9394 12.7905 12.7905 14.3858 14.3858 15.6061 15.6061 15.9485 15.9485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 5805 PWs) bands (ev): -86.4171 -86.4171 -86.4128 -86.4128 -86.4097 -86.4097 -86.4097 -86.4097 -41.6095 -41.6095 -41.5119 -41.5119 -19.2608 -19.2608 -19.0807 -19.0807 -17.3211 -17.3211 -17.1802 -17.1802 -16.8589 -16.8589 -16.7416 -16.7416 6.0241 6.0241 7.4690 7.4690 8.8081 8.8081 10.2232 10.2232 10.2873 10.2873 11.0098 11.0098 11.3397 11.3397 11.9622 11.9622 12.0727 12.0727 12.9188 12.9188 13.9001 13.9001 15.0921 15.0921 15.5239 15.5244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 5799 PWs) bands (ev): -86.4160 -86.4160 -86.4139 -86.4139 -86.4097 -86.4097 -86.4097 -86.4097 -41.5844 -41.5844 -41.5372 -41.5372 -19.2215 -19.2215 -19.1305 -19.1305 -17.3358 -17.3358 -17.1305 -17.1305 -16.9013 -16.9013 -16.7257 -16.7257 6.5425 6.5425 7.1653 7.1653 8.7684 8.7684 9.5997 9.5997 10.6885 10.6885 10.8185 10.8185 12.0219 12.0219 12.2173 12.2173 12.2659 12.2659 13.0841 13.0841 13.3346 13.3346 14.4333 14.4333 15.0050 15.0053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 5825 PWs) bands (ev): -86.4157 -86.4157 -86.4142 -86.4142 -86.4097 -86.4097 -86.4097 -86.4097 -41.5772 -41.5772 -41.5445 -41.5445 -19.2120 -19.2120 -19.1415 -19.1415 -17.3553 -17.3553 -17.0532 -17.0532 -16.9738 -16.9738 -16.7096 -16.7096 6.7685 6.7685 7.0954 7.0954 8.5475 8.5475 9.4793 9.4793 10.5054 10.5054 11.1757 11.1757 12.1411 12.1411 12.1963 12.1963 12.5506 12.5506 12.6152 12.6152 13.6117 13.6117 14.3358 14.3358 14.5020 14.5020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0142 0.0142 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 5794 PWs) bands (ev): -86.4168 -86.4168 -86.4131 -86.4131 -86.4097 -86.4097 -86.4097 -86.4097 -41.6024 -41.6024 -41.5191 -41.5191 -19.2505 -19.2505 -19.0944 -19.0944 -17.3590 -17.3590 -17.0764 -17.0764 -16.9527 -16.9527 -16.7110 -16.7110 6.3721 6.3721 7.3011 7.3011 8.4987 8.4987 9.6921 9.6921 10.6628 10.6628 11.0838 11.0838 11.6584 11.6584 11.9117 11.9117 12.3284 12.3284 12.7454 12.7454 13.6413 13.6413 14.8485 14.8485 15.3091 15.3091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 5804 PWs) bands (ev): -86.4172 -86.4172 -86.4126 -86.4126 -86.4097 -86.4097 -86.4097 -86.4097 -41.6124 -41.6124 -41.5090 -41.5090 -19.2657 -19.2657 -19.0736 -19.0736 -17.3669 -17.3669 -17.0651 -17.0651 -16.9629 -16.9629 -16.7088 -16.7088 6.4381 6.4381 6.9411 6.9411 8.8673 8.8673 9.5566 9.5566 10.9703 10.9703 11.0513 11.0513 11.0692 11.0692 11.6557 11.6557 12.3188 12.3188 12.5971 12.5971 14.2118 14.2118 14.8535 14.8535 16.1959 16.1959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 5794 PWs) bands (ev): -86.4168 -86.4168 -86.4131 -86.4131 -86.4097 -86.4097 -86.4097 -86.4097 -41.6024 -41.6024 -41.5191 -41.5191 -19.2505 -19.2505 -19.0944 -19.0944 -17.3590 -17.3590 -17.0764 -17.0764 -16.9527 -16.9527 -16.7110 -16.7110 6.3721 6.3721 7.3011 7.3011 8.4987 8.4987 9.6921 9.6921 10.6628 10.6628 11.0838 11.0838 11.6584 11.6584 11.9117 11.9117 12.3284 12.3284 12.7454 12.7454 13.6413 13.6413 14.8485 14.8485 15.3091 15.3091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 5799 PWs) bands (ev): -86.4160 -86.4160 -86.4139 -86.4139 -86.4097 -86.4097 -86.4097 -86.4097 -41.5844 -41.5844 -41.5372 -41.5372 -19.2215 -19.2215 -19.1305 -19.1305 -17.3358 -17.3358 -17.1305 -17.1305 -16.9013 -16.9013 -16.7257 -16.7257 6.5425 6.5425 7.1653 7.1653 8.7684 8.7684 9.5997 9.5997 10.6885 10.6885 10.8185 10.8185 12.0219 12.0219 12.2173 12.2173 12.2659 12.2659 13.0841 13.0841 13.3346 13.3346 14.4333 14.4333 15.0051 15.0054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 5812 PWs) bands (ev): -86.4152 -86.4152 -86.4147 -86.4147 -86.4097 -86.4097 -86.4097 -86.4097 -41.5667 -41.5667 -41.5550 -41.5550 -19.1931 -19.1931 -19.1621 -19.1621 -17.3165 -17.3165 -17.1651 -17.1651 -16.8690 -16.8690 -16.7399 -16.7399 6.8035 6.8035 6.8855 6.8855 8.9730 8.9730 9.6065 9.6065 10.3310 10.3310 11.0540 11.0540 12.1038 12.1038 12.3469 12.3469 12.3719 12.3719 12.8706 12.8706 13.3991 13.3991 14.4947 14.4947 14.7391 14.7392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 5805 PWs) bands (ev): -86.4163 -86.4163 -86.4136 -86.4136 -86.4097 -86.4097 -86.4097 -86.4097 -41.5911 -41.5911 -41.5305 -41.5305 -19.2328 -19.2328 -19.1169 -19.1169 -17.3544 -17.3544 -17.0781 -17.0781 -16.9501 -16.9501 -16.7125 -16.7125 6.6298 6.6298 7.1209 7.1209 8.4441 8.4441 9.8805 9.8805 10.2931 10.2931 11.4911 11.4911 11.6433 11.6433 12.0984 12.0984 12.3333 12.3333 12.6244 12.6244 13.9470 13.9470 14.0527 14.0527 15.1827 15.1827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 5794 PWs) bands (ev): -86.4168 -86.4168 -86.4131 -86.4131 -86.4097 -86.4097 -86.4097 -86.4097 -41.6024 -41.6024 -41.5191 -41.5191 -19.2505 -19.2505 -19.0944 -19.0944 -17.3590 -17.3590 -17.0764 -17.0764 -16.9527 -16.9527 -16.7110 -16.7110 6.3721 6.3721 7.3011 7.3011 8.4987 8.4987 9.6921 9.6921 10.6628 10.6628 11.0837 11.0837 11.6584 11.6584 11.9117 11.9117 12.3284 12.3284 12.7454 12.7454 13.6413 13.6413 14.8485 14.8485 15.3091 15.3091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 5818 PWs) bands (ev): -86.4170 -86.4170 -86.4129 -86.4129 -86.4097 -86.4097 -86.4097 -86.4097 -41.6065 -41.6065 -41.5150 -41.5150 -19.2571 -19.2571 -19.0857 -19.0857 -17.3631 -17.3631 -17.0645 -17.0645 -16.9649 -16.9649 -16.7085 -16.7085 6.2368 6.2368 7.5544 7.5544 8.3376 8.3376 9.5949 9.5949 10.6810 10.6810 11.1497 11.1497 11.7140 11.7140 11.9110 11.9110 12.2057 12.2057 12.9640 12.9640 13.3556 13.3556 15.1549 15.1549 15.2595 15.2595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 5825 PWs) bands (ev): -86.4157 -86.4157 -86.4142 -86.4142 -86.4097 -86.4097 -86.4097 -86.4097 -41.5772 -41.5772 -41.5445 -41.5445 -19.2120 -19.2120 -19.1415 -19.1415 -17.3553 -17.3553 -17.0532 -17.0532 -16.9738 -16.9738 -16.7096 -16.7096 6.7685 6.7685 7.0954 7.0954 8.5475 8.5475 9.4793 9.4793 10.5054 10.5054 11.1757 11.1757 12.1411 12.1411 12.1963 12.1963 12.5506 12.5506 12.6152 12.6152 13.6117 13.6117 14.3358 14.3358 14.5020 14.5020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0142 0.0142 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.4929 ev ! total energy = -353.97938617 Ry Harris-Foulkes estimate = -353.97938618 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -116.80528957 Ry hartree contribution = 59.12513764 Ry xc contribution = -60.11922257 Ry ewald contribution = -236.17998146 Ry smearing contrib. (-TS) = -0.00003021 Ry convergence has been achieved in 7 iterations Writing output data file Be2Nb.save init_run : 3.64s CPU 3.79s WALL ( 1 calls) electrons : 56.06s CPU 57.52s WALL ( 1 calls) Called by init_run: wfcinit : 3.29s CPU 3.34s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 46.51s CPU 47.07s WALL ( 8 calls) sum_band : 8.78s CPU 9.23s WALL ( 8 calls) v_of_rho : 0.14s CPU 0.13s WALL ( 8 calls) v_h : 0.01s CPU 0.01s WALL ( 8 calls) v_xc : 0.12s CPU 0.12s WALL ( 8 calls) newd : 0.57s CPU 1.04s WALL ( 8 calls) mix_rho : 0.06s CPU 0.06s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.10s WALL ( 748 calls) cegterg : 44.94s CPU 45.39s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.89s CPU 0.88s WALL ( 352 calls) addusdens : 0.45s CPU 0.83s WALL ( 8 calls) Called by *egterg: h_psi : 35.54s CPU 35.91s WALL ( 1513 calls) s_psi : 1.13s CPU 1.11s WALL ( 1513 calls) g_psi : 0.04s CPU 0.06s WALL ( 1117 calls) cdiaghg : 7.64s CPU 7.64s WALL ( 1425 calls) cegterg:over : 1.22s CPU 1.18s WALL ( 1117 calls) cegterg:upda : 1.02s CPU 1.09s WALL ( 1117 calls) cegterg:last : 0.30s CPU 0.33s WALL ( 352 calls) cdiaghg:chol : 0.43s CPU 0.46s WALL ( 1425 calls) cdiaghg:inve : 0.34s CPU 0.28s WALL ( 1425 calls) cdiaghg:para : 0.44s CPU 0.43s WALL ( 2850 calls) Called by h_psi: h_psi:vloc : 32.70s CPU 33.05s WALL ( 1513 calls) h_psi:vnl : 2.77s CPU 2.77s WALL ( 1513 calls) add_vuspsi : 1.36s CPU 1.30s WALL ( 1513 calls) General routines calbec : 1.86s CPU 1.93s WALL ( 1865 calls) fft : 0.24s CPU 0.25s WALL ( 242 calls) ffts : 0.02s CPU 0.02s WALL ( 64 calls) fftw : 33.72s CPU 33.87s WALL ( 238960 calls) interpolate : 0.09s CPU 0.09s WALL ( 64 calls) Parallel routines fft_scatter : 9.91s CPU 9.93s WALL ( 239266 calls) PWSCF : 1m 3.20s CPU 1m 6.50s WALL This run was terminated on: 14:24:28 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=