Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:17:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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 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 118 44 12 5089 1145 176 Max 119 45 13 5092 1169 180 Sum 4267 1585 451 183239 41559 6375 bravais-lattice index = 14 lattice parameter (alat) = 8.4183 a.u. unit-cell volume = 421.8501 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 38.00 number of Kohn-Sham states= 46 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)= 8.418300 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 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 PseudoPot. # 2 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Be 4.00 9.01220 Be( 1.00) Ag 11.00 107.86820 Ag( 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 =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 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 =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 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 =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 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 =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 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: 183239 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 41559 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 310, 46) NL pseudopotentials 0.29 Mb ( 155, 124) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.04 Mb ( 5091) G-vector shells 0.01 Mb ( 990) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.87 Mb ( 310, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.17 Mb ( 124, 2, 46) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 37.99859, renormalised to 38.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 42.1 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 9.8 secs total energy = -286.05504170 Ry Harris-Foulkes estimate = -286.49096754 Ry estimated scf accuracy < 0.52736627 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 3.3 total cpu time spent up to now is 16.3 secs total energy = -286.19458047 Ry Harris-Foulkes estimate = -286.66317956 Ry estimated scf accuracy < 1.01052898 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 2.2 total cpu time spent up to now is 21.8 secs total energy = -286.36553747 Ry Harris-Foulkes estimate = -286.36710470 Ry estimated scf accuracy < 0.00371326 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.77E-06, avg # of iterations = 4.7 total cpu time spent up to now is 29.5 secs total energy = -286.36757537 Ry Harris-Foulkes estimate = -286.36757812 Ry estimated scf accuracy < 0.00003856 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 2.3 total cpu time spent up to now is 35.1 secs total energy = -286.36758168 Ry Harris-Foulkes estimate = -286.36758318 Ry estimated scf accuracy < 0.00000572 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 3.0 total cpu time spent up to now is 41.2 secs total energy = -286.36758341 Ry Harris-Foulkes estimate = -286.36758388 Ry estimated scf accuracy < 0.00000109 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-09, avg # of iterations = 2.0 total cpu time spent up to now is 46.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5065 PWs) bands (ev): -88.2986 -88.2986 -88.2821 -88.2821 -88.2821 -88.2821 -88.2821 -88.2821 1.5929 1.5929 4.8656 4.8656 4.8656 4.8656 5.3123 5.3123 5.3123 5.3123 5.6140 5.6140 5.8746 5.8746 5.8746 5.8746 6.0297 6.0297 7.3199 7.3199 7.3199 7.3199 8.3325 8.3325 12.2686 12.2686 12.2687 12.2687 12.3388 12.3388 14.6768 14.6768 15.1846 15.1846 15.3085 15.3085 15.3086 15.3086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 5146 PWs) bands (ev): -88.2980 -88.2980 -88.2827 -88.2827 -88.2821 -88.2821 -88.2821 -88.2821 1.8039 1.8039 4.8558 4.8558 4.8818 4.8818 5.2704 5.2704 5.3516 5.3516 5.6210 5.6210 5.7558 5.7558 5.9374 5.9374 6.0270 6.0270 7.3096 7.3096 7.3128 7.3128 8.4438 8.4438 10.9301 10.9301 12.0887 12.0887 12.0964 12.0964 14.8931 14.8931 14.9911 14.9911 15.0083 15.0083 15.7951 15.8005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 5201 PWs) bands (ev): -88.2965 -88.2965 -88.2842 -88.2842 -88.2822 -88.2822 -88.2822 -88.2822 2.4072 2.4072 4.8595 4.8595 4.9103 4.9103 5.2231 5.2231 5.2814 5.2814 5.3553 5.3553 5.5840 5.5840 6.1769 6.1769 6.2310 6.2310 7.2732 7.2732 7.2735 7.2735 8.7143 8.7143 9.0394 9.0394 11.5131 11.5131 11.5955 11.5955 14.1131 14.1131 14.1738 14.1738 15.2713 15.2713 16.4647 16.4733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 5204 PWs) bands (ev): -88.2948 -88.2948 -88.2859 -88.2859 -88.2822 -88.2822 -88.2822 -88.2822 3.2889 3.2889 4.2944 4.2944 4.8857 4.8857 5.0736 5.0736 5.3021 5.3021 5.3344 5.3344 5.6606 5.6606 6.4734 6.4734 6.5860 6.5860 7.1539 7.1539 7.2089 7.2089 7.4580 7.4580 9.1249 9.1249 10.9835 10.9835 11.1130 11.1130 13.7273 13.7273 13.8605 13.8605 15.4396 15.4396 17.4795 17.4830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650-0.0583 ( 5146 PWs) bands (ev): -88.2980 -88.2980 -88.2827 -88.2827 -88.2821 -88.2821 -88.2821 -88.2821 1.8039 1.8039 4.8558 4.8558 4.8818 4.8818 5.2704 5.2704 5.3516 5.3516 5.6210 5.6210 5.7558 5.7558 5.9374 5.9374 6.0270 6.0270 7.3096 7.3096 7.3128 7.3128 8.4438 8.4438 10.9302 10.9302 12.0887 12.0887 12.0964 12.0964 14.8931 14.8931 14.9911 14.9912 15.0083 15.0083 15.7956 15.8003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 5153 PWs) bands (ev): -88.2978 -88.2978 -88.2829 -88.2829 -88.2821 -88.2821 -88.2821 -88.2821 1.8747 1.8747 4.7329 4.7329 4.9735 4.9735 5.3227 5.3227 5.3256 5.3256 5.6221 5.6221 5.6400 5.6400 6.0292 6.0292 6.1147 6.1147 7.2116 7.2116 7.3765 7.3765 8.4497 8.4497 11.2787 11.2787 11.3498 11.3498 11.8701 11.8701 13.3358 13.3358 15.8234 15.8234 16.0757 16.0757 16.0801 16.0802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 5182 PWs) bands (ev): -88.2965 -88.2965 -88.2842 -88.2842 -88.2822 -88.2822 -88.2821 -88.2821 2.3483 2.3483 4.6209 4.6209 5.0234 5.0234 5.2288 5.2288 5.3519 5.3519 5.4703 5.4703 5.7549 5.7549 6.0526 6.0526 6.2983 6.2983 7.1069 7.1069 7.3826 7.3826 8.6896 8.6896 9.5934 9.5934 10.6522 10.6522 11.6568 11.6568 12.6413 12.6413 15.6596 15.6596 15.7571 15.7571 16.6402 16.6402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9545 0.9545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 5189 PWs) bands (ev): -88.2947 -88.2947 -88.2860 -88.2860 -88.2822 -88.2822 -88.2821 -88.2821 3.1357 3.1357 4.4231 4.4231 4.8522 4.8522 5.1498 5.1498 5.3499 5.3499 5.5209 5.5209 5.7062 5.7062 6.2314 6.2314 6.5930 6.5930 7.0420 7.0420 7.3044 7.3044 7.8476 7.8476 9.0878 9.0878 10.3022 10.3022 10.6363 10.6363 13.3768 13.3768 14.8205 14.8205 15.7407 15.7407 16.7869 16.7869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650-0.5832 ( 5192 PWs) bands (ev): -88.2940 -88.2940 -88.2867 -88.2867 -88.2822 -88.2822 -88.2821 -88.2821 3.7149 3.7149 4.0264 4.0264 4.8309 4.8309 5.0420 5.0420 5.4336 5.4336 5.5262 5.5262 5.7400 5.7400 6.4315 6.4315 6.5832 6.5832 7.0317 7.0317 7.2192 7.2192 7.3092 7.3092 9.1949 9.1949 10.0129 10.0129 10.6046 10.6046 14.0858 14.0858 14.1934 14.1934 15.7471 15.7471 16.9005 16.9005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650-0.4082 ( 5189 PWs) bands (ev): -88.2954 -88.2954 -88.2854 -88.2854 -88.2822 -88.2822 -88.2821 -88.2821 2.8434 2.8434 4.6927 4.6927 4.8401 4.8401 5.0143 5.0143 5.3928 5.3928 5.5512 5.5512 5.7141 5.7141 6.1119 6.1119 6.4300 6.4300 7.0120 7.0120 7.3782 7.3782 8.3606 8.3606 9.0759 9.0759 9.9291 9.9291 11.6133 11.6133 13.5509 13.5509 14.6704 14.6704 15.4045 15.4045 16.4746 16.4746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 5184 PWs) bands (ev): -88.2971 -88.2971 -88.2837 -88.2837 -88.2822 -88.2822 -88.2821 -88.2821 2.1464 2.1464 4.8057 4.8057 4.8950 4.8950 5.2067 5.2067 5.3519 5.3519 5.6069 5.6069 5.7776 5.7776 5.9332 5.9332 6.1077 6.1077 7.1782 7.1782 7.3797 7.3797 8.6442 8.6442 10.1534 10.1534 10.5021 10.5021 12.8361 12.8361 13.1717 13.1717 15.0905 15.0905 15.1331 15.1331 15.8809 15.8809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 5201 PWs) bands (ev): -88.2965 -88.2965 -88.2843 -88.2843 -88.2822 -88.2822 -88.2821 -88.2821 2.4072 2.4072 4.8595 4.8595 4.9103 4.9103 5.2231 5.2231 5.2814 5.2814 5.3553 5.3553 5.5840 5.5840 6.1769 6.1769 6.2310 6.2310 7.2732 7.2732 7.2735 7.2735 8.7143 8.7143 9.0394 9.0394 11.5131 11.5131 11.5955 11.5955 14.1131 14.1131 14.1738 14.1738 15.2713 15.2713 16.4656 16.4719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 5182 PWs) bands (ev): -88.2965 -88.2965 -88.2843 -88.2843 -88.2822 -88.2822 -88.2821 -88.2821 2.3483 2.3483 4.6209 4.6209 5.0234 5.0234 5.2288 5.2288 5.3519 5.3519 5.4703 5.4703 5.7549 5.7549 6.0526 6.0526 6.2984 6.2984 7.1069 7.1069 7.3826 7.3826 8.6896 8.6896 9.5934 9.5934 10.6522 10.6522 11.6568 11.6568 12.6412 12.6412 15.6596 15.6596 15.7571 15.7571 16.6402 16.6402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9545 0.9545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 5189 PWs) bands (ev): -88.2955 -88.2955 -88.2852 -88.2852 -88.2822 -88.2822 -88.2821 -88.2821 2.6792 2.6792 4.3854 4.3854 4.9772 4.9772 5.3117 5.3117 5.3688 5.3688 5.4936 5.4936 5.7809 5.7809 6.4342 6.4342 6.4796 6.4796 6.9236 6.9236 7.3891 7.3891 8.6218 8.6218 9.7770 9.7770 9.8489 9.8489 10.5817 10.5817 11.2508 11.2508 16.8458 16.8458 16.9270 16.9270 16.9469 16.9469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3299 0.4082 ( 5205 PWs) bands (ev): -88.2938 -88.2938 -88.2869 -88.2869 -88.2822 -88.2822 -88.2821 -88.2821 3.3101 3.3101 4.2496 4.2496 4.8201 4.8201 5.3074 5.3074 5.4582 5.4582 5.6086 5.6086 5.8550 5.8550 6.4768 6.4768 6.6475 6.6475 6.9082 6.9082 7.3556 7.3556 8.2762 8.2762 8.5307 8.5307 9.3330 9.3330 10.1415 10.1415 11.7494 11.7494 16.2408 16.2408 16.5295 16.5295 17.7981 17.7981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0227 0.0227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 5208 PWs) bands (ev): -88.2925 -88.2925 -88.2882 -88.2882 -88.2822 -88.2822 -88.2821 -88.2821 3.8995 3.8995 4.1357 4.1357 4.7890 4.7890 5.1638 5.1638 5.5245 5.5245 5.7273 5.7273 5.9604 5.9604 6.3215 6.3215 6.5172 6.5172 7.0777 7.0777 7.2503 7.2503 7.3705 7.3705 8.1861 8.1861 9.5217 9.5217 10.0137 10.0137 13.0458 13.0458 15.3824 15.3824 15.8651 15.8651 17.6563 17.6563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3299-0.4666 ( 5202 PWs) bands (ev): -88.2936 -88.2936 -88.2871 -88.2871 -88.2822 -88.2822 -88.2821 -88.2821 3.5051 3.5051 4.4844 4.4844 4.7217 4.7217 4.9992 4.9992 5.4483 5.4483 5.7575 5.7575 5.9929 5.9929 6.1084 6.1084 6.5764 6.5764 6.7544 6.7544 7.3982 7.3982 7.9478 7.9478 8.1982 8.1982 9.7268 9.7268 10.4539 10.4539 14.4066 14.4066 14.4129 14.4129 15.2179 15.2179 16.8705 16.8705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5189 PWs) bands (ev): -88.2953 -88.2953 -88.2854 -88.2854 -88.2822 -88.2822 -88.2821 -88.2821 2.8434 2.8434 4.6927 4.6927 4.8401 4.8401 5.0143 5.0143 5.3928 5.3928 5.5512 5.5512 5.7141 5.7141 6.1119 6.1119 6.4300 6.4300 7.0120 7.0120 7.3782 7.3782 8.3606 8.3606 9.0759 9.0759 9.9291 9.9291 11.6133 11.6133 13.5509 13.5509 14.6704 14.6704 15.4045 15.4045 16.4746 16.4746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 5204 PWs) bands (ev): -88.2948 -88.2948 -88.2860 -88.2860 -88.2822 -88.2822 -88.2821 -88.2821 3.2889 3.2889 4.2944 4.2944 4.8857 4.8857 5.0736 5.0736 5.3021 5.3021 5.3344 5.3344 5.6606 5.6606 6.4734 6.4734 6.5860 6.5860 7.1539 7.1539 7.2089 7.2089 7.4580 7.4580 9.1250 9.1250 10.9835 10.9835 11.1130 11.1130 13.7273 13.7273 13.8605 13.8605 15.4396 15.4396 17.4825 17.4850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949-0.0000 ( 5189 PWs) bands (ev): -88.2947 -88.2947 -88.2861 -88.2861 -88.2822 -88.2822 -88.2821 -88.2821 3.1357 3.1357 4.4231 4.4231 4.8522 4.8522 5.1498 5.1498 5.3499 5.3499 5.5209 5.5209 5.7062 5.7062 6.2314 6.2314 6.5930 6.5930 7.0420 7.0420 7.3044 7.3044 7.8476 7.8476 9.0878 9.0878 10.3022 10.3022 10.6363 10.6363 13.3768 13.3768 14.8205 14.8205 15.7407 15.7407 16.7869 16.7869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5205 PWs) bands (ev): -88.2938 -88.2938 -88.2870 -88.2870 -88.2822 -88.2822 -88.2821 -88.2821 3.3101 3.3101 4.2496 4.2496 4.8201 4.8201 5.3074 5.3074 5.4582 5.4582 5.6086 5.6086 5.8550 5.8550 6.4768 6.4768 6.6475 6.6475 6.9082 6.9082 7.3556 7.3556 8.2762 8.2762 8.5307 8.5307 9.3330 9.3330 10.1415 10.1415 11.7494 11.7494 16.2408 16.2408 16.5295 16.5295 17.7980 17.7980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0227 0.0227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 5197 PWs) bands (ev): -88.2922 -88.2922 -88.2885 -88.2885 -88.2822 -88.2822 -88.2821 -88.2821 3.6931 3.6931 4.0907 4.0907 4.8904 4.8904 5.3662 5.3662 5.4020 5.4020 5.6760 5.6760 5.9100 5.9100 6.4347 6.4347 7.0163 7.0163 7.0499 7.0499 7.3835 7.3835 7.7833 7.7833 8.6019 8.6019 8.6311 8.6311 9.9710 9.9710 10.5944 10.5944 17.4612 17.4612 17.4658 17.4658 17.6863 17.6863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949-0.6999 ( 5210 PWs) bands (ev): -88.2908 -88.2908 -88.2899 -88.2899 -88.2822 -88.2822 -88.2821 -88.2821 3.9582 3.9582 4.0283 4.0283 5.1184 5.1184 5.2902 5.2902 5.3708 5.3708 5.6033 5.6033 6.0658 6.0658 6.1921 6.1921 7.0952 7.0952 7.2305 7.2305 7.4254 7.4254 7.5205 7.5205 7.6048 7.6048 8.6571 8.6571 10.2160 10.2160 11.3036 11.3036 16.6790 16.6790 16.8383 16.8383 18.0538 18.0538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949-0.5249 ( 5208 PWs) bands (ev): -88.2925 -88.2925 -88.2883 -88.2883 -88.2822 -88.2822 -88.2821 -88.2821 3.8995 3.8995 4.1356 4.1356 4.7890 4.7890 5.1638 5.1638 5.5245 5.5245 5.7273 5.7273 5.9604 5.9604 6.3215 6.3215 6.5172 6.5172 7.0777 7.0777 7.2503 7.2503 7.3705 7.3705 8.1861 8.1861 9.5217 9.5217 10.0137 10.0137 13.0458 13.0458 15.3824 15.3824 15.8651 15.8651 17.6563 17.6563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5192 PWs) bands (ev): -88.2940 -88.2940 -88.2868 -88.2868 -88.2822 -88.2822 -88.2821 -88.2821 3.7149 3.7149 4.0264 4.0264 4.8309 4.8309 5.0420 5.0420 5.4336 5.4336 5.5262 5.5262 5.7400 5.7400 6.4315 6.4315 6.5832 6.5832 7.0317 7.0317 7.2192 7.2192 7.3093 7.3093 9.1949 9.1949 10.0129 10.0129 10.6046 10.6046 14.0858 14.0858 14.1934 14.1934 15.7471 15.7471 16.9005 16.9005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2474-0.1750 ( 5182 PWs) bands (ev): -88.2965 -88.2965 -88.2842 -88.2842 -88.2822 -88.2822 -88.2821 -88.2821 2.3483 2.3483 4.6209 4.6209 5.0234 5.0234 5.2288 5.2288 5.3519 5.3519 5.4703 5.4703 5.7549 5.7549 6.0526 6.0526 6.2983 6.2983 7.1069 7.1069 7.3826 7.3826 8.6896 8.6896 9.5934 9.5934 10.6522 10.6522 11.6569 11.6569 12.6412 12.6412 15.6596 15.6596 15.7571 15.7571 16.6402 16.6402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9545 0.9545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 5184 PWs) bands (ev): -88.2971 -88.2971 -88.2837 -88.2837 -88.2822 -88.2822 -88.2821 -88.2821 2.1464 2.1464 4.8057 4.8057 4.8950 4.8950 5.2067 5.2067 5.3519 5.3519 5.6069 5.6069 5.7776 5.7776 5.9332 5.9332 6.1077 6.1077 7.1782 7.1782 7.3797 7.3797 8.6442 8.6442 10.1534 10.1534 10.5022 10.5022 12.8361 12.8361 13.1717 13.1717 15.0905 15.0905 15.1331 15.1331 15.8809 15.8809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 5205 PWs) bands (ev): -88.2950 -88.2950 -88.2857 -88.2857 -88.2822 -88.2822 -88.2821 -88.2821 2.9118 2.9118 4.4710 4.4710 4.8827 4.8827 5.1972 5.1972 5.4077 5.4077 5.5363 5.5363 5.8482 5.8482 6.2442 6.2442 6.4373 6.4373 6.9097 6.9097 7.3962 7.3962 8.7700 8.7700 8.9862 8.9862 9.1973 9.1973 11.1777 11.1777 12.5516 12.5516 15.4266 15.4266 15.9898 15.9898 16.7976 16.7976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5191 PWs) bands (ev): -88.2933 -88.2933 -88.2874 -88.2874 -88.2822 -88.2822 -88.2821 -88.2821 3.6503 3.6503 4.2549 4.2549 4.7504 4.7504 5.1992 5.1992 5.4737 5.4737 5.5976 5.5976 5.9425 5.9425 6.2829 6.2829 6.5695 6.5695 6.9387 6.9387 7.3267 7.3267 7.5405 7.5405 8.7491 8.7491 8.9921 8.9921 10.7459 10.7459 13.2626 13.2626 15.1260 15.1260 15.5475 15.5475 17.4476 17.4476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5189 PWs) bands (ev): -88.2947 -88.2947 -88.2860 -88.2860 -88.2822 -88.2822 -88.2821 -88.2821 3.1357 3.1357 4.4231 4.4231 4.8522 4.8522 5.1498 5.1498 5.3499 5.3499 5.5209 5.5209 5.7062 5.7062 6.2314 6.2314 6.5930 6.5930 7.0420 7.0420 7.3044 7.3044 7.8476 7.8476 9.0878 9.0878 10.3022 10.3022 10.6363 10.6363 13.3768 13.3768 14.8205 14.8205 15.7407 15.7407 16.7869 16.7869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4124-0.0583 ( 5189 PWs) bands (ev): -88.2953 -88.2953 -88.2854 -88.2854 -88.2822 -88.2822 -88.2821 -88.2821 2.8434 2.8434 4.6927 4.6927 4.8401 4.8401 5.0143 5.0143 5.3928 5.3928 5.5512 5.5512 5.7141 5.7141 6.1119 6.1119 6.4300 6.4300 7.0120 7.0120 7.3782 7.3782 8.3606 8.3606 9.0759 9.0759 9.9292 9.9292 11.6133 11.6133 13.5509 13.5509 14.6704 14.6704 15.4045 15.4045 16.4746 16.4746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 5205 PWs) bands (ev): -88.2950 -88.2950 -88.2858 -88.2858 -88.2822 -88.2822 -88.2821 -88.2821 2.9118 2.9118 4.4710 4.4710 4.8827 4.8827 5.1972 5.1972 5.4077 5.4077 5.5363 5.5363 5.8482 5.8482 6.2442 6.2442 6.4373 6.4373 6.9097 6.9097 7.3962 7.3962 8.7700 8.7700 8.9862 8.9862 9.1973 9.1973 11.1777 11.1777 12.5516 12.5516 15.4266 15.4266 15.9898 15.9898 16.7976 16.7976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5205 PWs) bands (ev): -88.2938 -88.2938 -88.2870 -88.2870 -88.2822 -88.2822 -88.2821 -88.2821 3.3101 3.3101 4.2496 4.2496 4.8201 4.8201 5.3074 5.3074 5.4582 5.4582 5.6086 5.6086 5.8550 5.8550 6.4768 6.4768 6.6475 6.6475 6.9082 6.9082 7.3556 7.3556 8.2762 8.2762 8.5307 8.5307 9.3330 9.3330 10.1415 10.1415 11.7494 11.7494 16.2408 16.2408 16.5295 16.5295 17.7981 17.7981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0227 0.0227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 5193 PWs) bands (ev): -88.2920 -88.2920 -88.2887 -88.2887 -88.2822 -88.2822 -88.2821 -88.2821 3.8055 3.8055 4.1378 4.1378 4.8976 4.8976 5.3589 5.3589 5.4915 5.4915 5.6848 5.6848 5.8183 5.8183 6.3291 6.3291 6.9514 6.9514 7.0075 7.0075 7.3641 7.3641 7.8127 7.8127 8.0416 8.0416 8.1463 8.1463 10.8909 10.8909 11.6946 11.6946 15.9325 15.9325 16.3934 16.3934 17.9860 17.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5665 0.5665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 5188 PWs) bands (ev): -88.2915 -88.2915 -88.2892 -88.2892 -88.2822 -88.2822 -88.2821 -88.2821 3.9514 3.9514 4.1559 4.1559 4.9691 4.9691 5.3132 5.3132 5.4596 5.4596 5.7826 5.7826 5.9007 5.9007 6.0657 6.0657 6.9334 6.9334 7.0718 7.0718 7.3310 7.3310 7.4365 7.4365 7.6671 7.6671 8.4016 8.4016 11.0853 11.0853 12.6479 12.6479 15.4349 15.4349 15.5322 15.5322 17.9476 17.9476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4124-0.4082 ( 5191 PWs) bands (ev): -88.2933 -88.2933 -88.2875 -88.2875 -88.2822 -88.2822 -88.2821 -88.2821 3.6503 3.6503 4.2549 4.2549 4.7504 4.7504 5.1992 5.1992 5.4737 5.4737 5.5977 5.5977 5.9425 5.9425 6.2829 6.2829 6.5695 6.5695 6.9387 6.9387 7.3267 7.3267 7.5405 7.5405 8.7491 8.7491 8.9921 8.9921 10.7459 10.7459 13.2626 13.2626 15.1260 15.1260 15.5475 15.5475 17.4476 17.4476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5192 PWs) bands (ev): -88.2940 -88.2940 -88.2868 -88.2868 -88.2822 -88.2822 -88.2821 -88.2821 3.7149 3.7149 4.0264 4.0264 4.8309 4.8309 5.0420 5.0420 5.4336 5.4336 5.5262 5.5262 5.7400 5.7400 6.4315 6.4315 6.5832 6.5832 7.0317 7.0317 7.2192 7.2192 7.3093 7.3093 9.1949 9.1949 10.0129 10.0129 10.6046 10.6046 14.0858 14.0858 14.1934 14.1934 15.7471 15.7471 16.9005 16.9005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4666 ( 5191 PWs) bands (ev): -88.2933 -88.2933 -88.2875 -88.2875 -88.2822 -88.2822 -88.2821 -88.2821 3.6503 3.6503 4.2549 4.2549 4.7504 4.7504 5.1992 5.1992 5.4737 5.4737 5.5977 5.5977 5.9425 5.9425 6.2829 6.2829 6.5695 6.5695 6.9388 6.9388 7.3267 7.3267 7.5405 7.5405 8.7491 8.7491 8.9921 8.9921 10.7459 10.7459 13.2626 13.2626 15.1260 15.1260 15.5475 15.5475 17.4476 17.4476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5193 PWs) bands (ev): -88.2920 -88.2920 -88.2887 -88.2887 -88.2822 -88.2822 -88.2821 -88.2821 3.8055 3.8055 4.1378 4.1378 4.8976 4.8976 5.3589 5.3589 5.4915 5.4915 5.6848 5.6848 5.8183 5.8183 6.3291 6.3291 6.9514 6.9514 7.0075 7.0075 7.3641 7.3641 7.8127 7.8127 8.0416 8.0416 8.1463 8.1463 10.8909 10.8909 11.6946 11.6946 15.9325 15.9325 16.3934 16.3934 17.9860 17.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5666 0.5666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 5210 PWs) bands (ev): -88.2908 -88.2908 -88.2900 -88.2900 -88.2822 -88.2822 -88.2821 -88.2821 3.9582 3.9582 4.0283 4.0283 5.1184 5.1184 5.2902 5.2902 5.3708 5.3708 5.6033 5.6033 6.0657 6.0657 6.1921 6.1921 7.0952 7.0952 7.2305 7.2305 7.4254 7.4254 7.5205 7.5205 7.6048 7.6048 8.6571 8.6571 10.2160 10.2160 11.3036 11.3036 16.6790 16.6790 16.8383 16.8383 18.0538 18.0538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.6598 0.0583 ( 5208 PWs) bands (ev): -88.2925 -88.2925 -88.2883 -88.2883 -88.2822 -88.2822 -88.2821 -88.2821 3.8995 3.8995 4.1356 4.1356 4.7890 4.7890 5.1638 5.1638 5.5245 5.5245 5.7273 5.7273 5.9604 5.9604 6.3215 6.3215 6.5172 6.5172 7.0777 7.0777 7.2503 7.2503 7.3705 7.3705 8.1861 8.1861 9.5217 9.5217 10.0137 10.0137 13.0458 13.0458 15.3824 15.3824 15.8650 15.8650 17.6563 17.6563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2333 ( 5191 PWs) bands (ev): -88.2933 -88.2933 -88.2875 -88.2875 -88.2822 -88.2822 -88.2821 -88.2821 3.6503 3.6503 4.2549 4.2549 4.7504 4.7504 5.1992 5.1992 5.4737 5.4737 5.5977 5.5977 5.9425 5.9425 6.2829 6.2829 6.5695 6.5695 6.9388 6.9388 7.3267 7.3267 7.5405 7.5405 8.7491 8.7491 8.9921 8.9921 10.7459 10.7459 13.2626 13.2626 15.1260 15.1260 15.5475 15.5475 17.4476 17.4476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5202 PWs) bands (ev): -88.2936 -88.2936 -88.2872 -88.2872 -88.2822 -88.2822 -88.2821 -88.2821 3.5051 3.5051 4.4844 4.4844 4.7217 4.7217 4.9992 4.9992 5.4483 5.4483 5.7575 5.7575 5.9929 5.9929 6.1084 6.1084 6.5764 6.5764 6.7544 6.7544 7.3981 7.3981 7.9478 7.9478 8.1982 8.1982 9.7268 9.7268 10.4539 10.4539 14.4065 14.4065 14.4129 14.4129 15.2179 15.2179 16.8705 16.8705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5188 PWs) bands (ev): -88.2915 -88.2915 -88.2893 -88.2893 -88.2822 -88.2822 -88.2821 -88.2821 3.9514 3.9514 4.1558 4.1558 4.9691 4.9691 5.3132 5.3132 5.4596 5.4596 5.7826 5.7826 5.9007 5.9007 6.0657 6.0657 6.9334 6.9334 7.0718 7.0718 7.3310 7.3310 7.4365 7.4365 7.6670 7.6670 8.4016 8.4016 11.0853 11.0853 12.6479 12.6479 15.4349 15.4349 15.5322 15.5322 17.9476 17.9476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.6983 ev ! total energy = -286.36758360 Ry Harris-Foulkes estimate = -286.36758361 Ry estimated scf accuracy < 9.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -79.20411169 Ry hartree contribution = 53.39211006 Ry xc contribution = -67.70584377 Ry ewald contribution = -192.84959920 Ry smearing contrib. (-TS) = -0.00013900 Ry convergence has been achieved in 7 iterations Writing output data file Be2Ag.save init_run : 2.66s CPU 2.79s WALL ( 1 calls) electrons : 40.78s CPU 41.98s WALL ( 1 calls) Called by init_run: wfcinit : 2.33s CPU 2.37s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 33.95s CPU 34.41s WALL ( 7 calls) sum_band : 6.10s CPU 6.44s WALL ( 7 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 8 calls) v_h : 0.00s CPU 0.01s WALL ( 8 calls) v_xc : 0.09s CPU 0.09s WALL ( 8 calls) newd : 0.59s CPU 0.97s WALL ( 8 calls) mix_rho : 0.04s CPU 0.05s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 660 calls) cegterg : 32.70s CPU 33.01s WALL ( 308 calls) Called by sum_band: sum_band:bec : 0.74s CPU 0.75s WALL ( 308 calls) addusdens : 0.38s CPU 0.66s WALL ( 7 calls) Called by *egterg: h_psi : 25.41s CPU 25.65s WALL ( 1243 calls) s_psi : 0.90s CPU 0.90s WALL ( 1243 calls) g_psi : 0.05s CPU 0.05s WALL ( 891 calls) cdiaghg : 5.92s CPU 5.85s WALL ( 1199 calls) cegterg:over : 0.79s CPU 0.89s WALL ( 891 calls) cegterg:upda : 0.73s CPU 0.74s WALL ( 891 calls) cegterg:last : 0.23s CPU 0.25s WALL ( 308 calls) cdiaghg:chol : 0.37s CPU 0.35s WALL ( 1199 calls) cdiaghg:inve : 0.19s CPU 0.20s WALL ( 1199 calls) cdiaghg:para : 0.39s CPU 0.33s WALL ( 2398 calls) Called by h_psi: h_psi:vloc : 23.06s CPU 23.32s WALL ( 1243 calls) h_psi:vnl : 2.27s CPU 2.26s WALL ( 1243 calls) add_vuspsi : 1.10s CPU 1.07s WALL ( 1243 calls) General routines calbec : 1.52s CPU 1.53s WALL ( 1551 calls) fft : 0.16s CPU 0.20s WALL ( 232 calls) ffts : 0.02s CPU 0.02s WALL ( 60 calls) fftw : 24.29s CPU 24.56s WALL ( 197896 calls) interpolate : 0.07s CPU 0.07s WALL ( 60 calls) Parallel routines fft_scatter : 7.45s CPU 7.76s WALL ( 198188 calls) PWSCF : 46.69s CPU 49.21s WALL This run was terminated on: 18:18:44 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=