Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:41:32 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 Mg.rel-pbe-spnl-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 53 32 9 1536 727 117 Max 54 33 10 1539 744 121 Sum 1915 1159 349 55369 26469 4279 bravais-lattice index = 14 lattice parameter (alat) = 8.4878 a.u. unit-cell volume = 432.3824 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 8.487784 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mg 10.00 24.30500 Mg( 1.00) Si 4.00 28.08550 Si( 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 =( 1.0000000 ) ( -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 =( 0.7500000 ) ( 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: 55369 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 26469 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 190, 58) NL pseudopotentials 0.18 Mb ( 95, 124) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1539) G-vector shells 0.00 Mb ( 402) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.67 Mb ( 190, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.22 Mb ( 124, 2, 58) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000022 0.000000 Initial potential from superposition of free atoms starting charge 47.99520, renormalised to 48.00000 Starting wfc are 56 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.1 secs per-process dynamical memory: 29.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 2.8 total cpu time spent up to now is 14.0 secs total energy = -528.70673862 Ry Harris-Foulkes estimate = -528.72238093 Ry estimated scf accuracy < 0.04847700 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 2.1 total cpu time spent up to now is 18.7 secs total energy = -528.70764624 Ry Harris-Foulkes estimate = -528.71235022 Ry estimated scf accuracy < 0.00994255 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 2.5 total cpu time spent up to now is 23.7 secs total energy = -528.70941214 Ry Harris-Foulkes estimate = -528.71106567 Ry estimated scf accuracy < 0.00337370 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-06, avg # of iterations = 2.6 total cpu time spent up to now is 28.6 secs total energy = -528.71001810 Ry Harris-Foulkes estimate = -528.71001845 Ry estimated scf accuracy < 0.00000175 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-09, avg # of iterations = 4.2 total cpu time spent up to now is 37.0 secs total energy = -528.71002466 Ry Harris-Foulkes estimate = -528.71002469 Ry estimated scf accuracy < 0.00000016 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-10, avg # of iterations = 2.0 total cpu time spent up to now is 42.3 secs total energy = -528.71002469 Ry Harris-Foulkes estimate = -528.71002469 Ry estimated scf accuracy < 0.00000001 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-11, avg # of iterations = 2.0 total cpu time spent up to now is 47.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -61.7893 -61.7893 -61.6161 -61.6161 -61.6161 -61.6161 -61.6161 -61.6161 -29.1651 -29.1651 -28.7482 -28.7482 -28.7481 -28.7481 -28.6027 -28.6027 -28.4349 -28.4349 -28.4349 -28.4349 -28.3186 -28.3186 -28.2561 -28.2561 -28.1202 -28.1202 -28.1202 -28.1202 -28.0820 -28.0820 -28.0820 -28.0820 0.8603 0.8603 10.4826 10.4826 10.6859 10.6859 10.7149 10.7149 10.7149 10.7149 11.2370 11.2370 11.2550 11.2550 11.2550 11.2550 12.3575 12.3575 14.9789 14.9789 15.6775 15.6775 16.5355 16.5356 16.5389 16.5389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 3317 PWs) bands (ev): -61.7830 -61.7830 -61.6226 -61.6226 -61.6162 -61.6162 -61.6162 -61.6162 -29.1380 -29.1380 -28.7422 -28.7422 -28.7386 -28.7386 -28.5923 -28.5923 -28.4333 -28.4333 -28.4232 -28.4232 -28.3355 -28.3355 -28.2640 -28.2640 -28.1351 -28.1351 -28.1263 -28.1263 -28.1035 -28.1035 -28.0853 -28.0853 1.0755 1.0755 8.4723 8.4723 10.2205 10.2205 10.2358 10.2358 10.4281 10.4281 11.7815 11.7815 11.7993 11.7993 12.3100 12.3100 13.4799 13.4799 14.8194 14.8194 14.9598 14.9598 14.9617 14.9617 17.7693 17.7693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 3338 PWs) bands (ev): -61.7666 -61.7666 -61.6393 -61.6393 -61.6162 -61.6162 -61.6162 -61.6162 -29.0713 -29.0713 -28.7291 -28.7291 -28.7100 -28.7100 -28.5648 -28.5648 -28.4286 -28.4286 -28.3880 -28.3880 -28.3874 -28.3874 -28.2866 -28.2866 -28.1819 -28.1819 -28.1657 -28.1657 -28.1237 -28.1237 -28.0886 -28.0886 1.7020 1.7020 6.3766 6.3766 9.7881 9.7881 9.8018 9.8018 9.9280 9.9280 11.9973 11.9973 12.0162 12.0162 12.5354 12.5354 14.1059 14.1059 15.2197 15.2197 15.2213 15.2213 17.1859 17.1859 19.7963 19.7967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 3308 PWs) bands (ev): -61.7494 -61.7494 -61.6568 -61.6568 -61.6162 -61.6162 -61.6162 -61.6162 -29.0113 -29.0113 -28.7191 -28.7191 -28.6628 -28.6628 -28.5484 -28.5484 -28.4704 -28.4704 -28.3880 -28.3880 -28.3338 -28.3338 -28.3303 -28.3303 -28.2485 -28.2485 -28.2010 -28.2010 -28.1282 -28.1282 -28.0895 -28.0895 2.6070 2.6070 4.7206 4.7206 9.5876 9.5876 9.6006 9.6006 9.6889 9.6889 11.7934 11.7934 11.8104 11.8104 12.1034 12.1034 15.3560 15.3560 16.7050 16.7050 16.7053 16.7053 18.7098 18.7099 18.7774 18.7803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 3317 PWs) bands (ev): -61.7830 -61.7830 -61.6226 -61.6226 -61.6162 -61.6162 -61.6162 -61.6162 -29.1380 -29.1380 -28.7422 -28.7422 -28.7386 -28.7386 -28.5923 -28.5923 -28.4333 -28.4333 -28.4232 -28.4232 -28.3355 -28.3355 -28.2640 -28.2640 -28.1351 -28.1351 -28.1263 -28.1263 -28.1035 -28.1035 -28.0853 -28.0853 1.0755 1.0755 8.4723 8.4723 10.2205 10.2205 10.2358 10.2358 10.4281 10.4281 11.7815 11.7815 11.7993 11.7993 12.3100 12.3100 13.4799 13.4799 14.8194 14.8194 14.9598 14.9598 14.9617 14.9617 17.7693 17.7693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 3323 PWs) bands (ev): -61.7808 -61.7808 -61.6248 -61.6248 -61.6162 -61.6162 -61.6162 -61.6162 -29.1282 -29.1282 -28.7455 -28.7455 -28.7309 -28.7309 -28.5885 -28.5885 -28.4304 -28.4304 -28.4221 -28.4221 -28.3398 -28.3398 -28.2677 -28.2677 -28.1401 -28.1401 -28.1280 -28.1280 -28.0990 -28.0990 -28.0982 -28.0982 1.1473 1.1473 8.6991 8.6991 9.5872 9.5872 9.5916 9.5916 10.1861 10.1861 11.6998 11.6998 12.6226 12.6226 12.6263 12.6263 13.8642 13.8642 14.1406 14.1406 15.4939 15.4939 15.9204 15.9204 16.9761 16.9761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 3325 PWs) bands (ev): -61.7673 -61.7673 -61.6386 -61.6386 -61.6162 -61.6162 -61.6162 -61.6162 -29.0717 -29.0717 -28.7391 -28.7391 -28.7079 -28.7079 -28.5652 -28.5652 -28.4260 -28.4260 -28.4004 -28.4004 -28.3754 -28.3754 -28.2851 -28.2851 -28.1812 -28.1812 -28.1436 -28.1436 -28.1273 -28.1273 -28.1022 -28.1022 1.6383 1.6383 7.0681 7.0681 8.7222 8.7222 9.1516 9.1516 10.5074 10.5074 11.5552 11.5552 12.4630 12.4630 13.1062 13.1062 14.6133 14.6133 15.3413 15.3413 16.0268 16.0268 16.2141 16.2141 18.3264 18.5505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 3307 PWs) bands (ev): -61.7486 -61.7486 -61.6575 -61.6575 -61.6163 -61.6163 -61.6163 -61.6163 -29.0021 -29.0021 -28.7276 -28.7276 -28.6746 -28.6746 -28.5425 -28.5425 -28.4601 -28.4601 -28.4016 -28.4016 -28.3413 -28.3413 -28.3176 -28.3176 -28.2329 -28.2329 -28.1898 -28.1898 -28.1377 -28.1377 -28.1038 -28.1038 2.4810 2.4810 5.3136 5.3136 8.1417 8.1417 9.0359 9.0359 10.3030 10.3030 11.9499 11.9499 12.6927 12.6927 12.7902 12.7902 14.5090 14.5090 16.5925 16.5925 17.2906 17.2906 18.0828 18.0828 18.4342 18.4342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5526 0.5526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 3300 PWs) bands (ev): -61.7411 -61.7411 -61.6651 -61.6651 -61.6163 -61.6163 -61.6162 -61.6162 -28.9784 -28.9784 -28.7211 -28.7211 -28.6544 -28.6544 -28.5530 -28.5530 -28.4798 -28.4798 -28.3851 -28.3851 -28.3481 -28.3481 -28.2921 -28.2921 -28.2648 -28.2648 -28.2137 -28.2137 -28.1390 -28.1390 -28.1040 -28.1040 3.0060 3.0060 4.5547 4.5547 7.8168 7.8168 9.2411 9.2411 10.3762 10.3762 11.6606 11.6606 12.3946 12.3946 13.4960 13.4960 14.7653 14.7653 16.4333 16.4333 16.9726 16.9726 18.6716 18.6716 19.3177 19.3177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 3327 PWs) bands (ev): -61.7551 -61.7551 -61.6509 -61.6509 -61.6163 -61.6163 -61.6162 -61.6162 -29.0254 -29.0254 -28.7261 -28.7261 -28.6912 -28.6912 -28.5477 -28.5477 -28.4420 -28.4420 -28.4138 -28.4138 -28.3559 -28.3559 -28.2979 -28.2979 -28.2143 -28.2143 -28.1779 -28.1779 -28.1351 -28.1351 -28.1027 -28.1027 2.1696 2.1696 5.8685 5.8685 7.7992 7.7992 9.7146 9.7146 10.8290 10.8290 11.6861 11.6861 12.1392 12.1392 13.1354 13.1354 14.7171 14.7171 14.8110 14.8110 16.9626 16.9626 17.8270 17.8270 19.2545 19.2545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 3317 PWs) bands (ev): -61.7732 -61.7732 -61.6326 -61.6326 -61.6162 -61.6162 -61.6162 -61.6162 -29.0962 -29.0962 -28.7365 -28.7365 -28.7216 -28.7216 -28.5753 -28.5753 -28.4299 -28.4299 -28.4049 -28.4049 -28.3649 -28.3649 -28.2753 -28.2753 -28.1638 -28.1638 -28.1372 -28.1372 -28.1203 -28.1203 -28.0961 -28.0961 1.4287 1.4287 7.5759 7.5759 8.3522 8.3522 10.2965 10.2965 11.2369 11.2369 11.7235 11.7235 11.9437 11.9437 12.2189 12.2189 14.2844 14.2844 14.7292 14.7292 15.4798 15.4798 16.1908 16.1908 17.5696 17.5696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 3338 PWs) bands (ev): -61.7666 -61.7666 -61.6393 -61.6393 -61.6162 -61.6162 -61.6162 -61.6162 -29.0713 -29.0713 -28.7291 -28.7291 -28.7100 -28.7100 -28.5648 -28.5648 -28.4286 -28.4286 -28.3880 -28.3880 -28.3874 -28.3874 -28.2866 -28.2866 -28.1819 -28.1819 -28.1657 -28.1657 -28.1237 -28.1237 -28.0886 -28.0886 1.7020 1.7020 6.3766 6.3766 9.7881 9.7881 9.8018 9.8018 9.9280 9.9280 11.9973 11.9973 12.0162 12.0162 12.5354 12.5354 14.1059 14.1059 15.2197 15.2197 15.2213 15.2213 17.1859 17.1859 19.6137 19.7965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 3325 PWs) bands (ev): -61.7673 -61.7673 -61.6386 -61.6386 -61.6162 -61.6162 -61.6162 -61.6162 -29.0717 -29.0717 -28.7391 -28.7391 -28.7079 -28.7079 -28.5652 -28.5652 -28.4260 -28.4260 -28.4004 -28.4004 -28.3754 -28.3754 -28.2851 -28.2851 -28.1812 -28.1812 -28.1436 -28.1436 -28.1273 -28.1273 -28.1022 -28.1022 1.6383 1.6383 7.0681 7.0681 8.7222 8.7222 9.1516 9.1516 10.5074 10.5074 11.5552 11.5552 12.4630 12.4630 13.1062 13.1062 14.6133 14.6133 15.3413 15.3413 16.0268 16.0268 16.2141 16.2141 18.3264 18.5504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 3323 PWs) bands (ev): -61.7570 -61.7570 -61.6490 -61.6490 -61.6163 -61.6163 -61.6163 -61.6163 -29.0275 -29.0275 -28.7501 -28.7501 -28.6847 -28.6847 -28.5476 -28.5476 -28.4166 -28.4166 -28.4133 -28.4133 -28.3704 -28.3704 -28.3045 -28.3045 -28.2050 -28.2050 -28.1662 -28.1662 -28.1241 -28.1241 -28.1193 -28.1193 1.9876 1.9876 6.8501 6.8501 8.6294 8.6294 8.6312 8.6312 9.2274 9.2274 10.2480 10.2480 14.3197 14.3197 14.3272 14.3272 15.6478 15.6478 16.0127 16.0127 16.6218 16.6218 16.6535 16.6535 18.1395 18.1396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4082 ( 3316 PWs) bands (ev): -61.7390 -61.7390 -61.6672 -61.6672 -61.6163 -61.6163 -61.6163 -61.6163 -28.9579 -28.9579 -28.7575 -28.7575 -28.6560 -28.6560 -28.5328 -28.5328 -28.4562 -28.4562 -28.3978 -28.3978 -28.3428 -28.3428 -28.3219 -28.3219 -28.2562 -28.2562 -28.1852 -28.1852 -28.1481 -28.1481 -28.1220 -28.1220 2.7148 2.7148 5.7403 5.7403 7.4015 7.4015 8.4335 8.4335 9.4203 9.4203 10.7117 10.7117 14.0616 14.0616 14.4364 14.4364 16.1269 16.1269 17.1346 17.1346 17.7886 17.7886 17.8005 17.8005 18.3997 18.3997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 3294 PWs) bands (ev): -61.7254 -61.7254 -61.6809 -61.6809 -61.6163 -61.6163 -61.6163 -61.6163 -28.9143 -28.9143 -28.7553 -28.7553 -28.6394 -28.6394 -28.5668 -28.5668 -28.4604 -28.4604 -28.3901 -28.3901 -28.3483 -28.3483 -28.2896 -28.2896 -28.2641 -28.2641 -28.2111 -28.2111 -28.1752 -28.1752 -28.1219 -28.1219 3.5245 3.5245 4.7589 4.7589 6.5182 6.5182 8.5886 8.5886 9.5249 9.5249 12.4657 12.4657 13.5223 13.5223 13.8866 13.8866 15.1162 15.1162 16.6009 16.6009 17.4173 17.4173 19.4492 19.4492 19.9083 19.9083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 3304 PWs) bands (ev): -61.7367 -61.7367 -61.6695 -61.6695 -61.6163 -61.6163 -61.6163 -61.6163 -28.9543 -28.9543 -28.7332 -28.7332 -28.6645 -28.6645 -28.5489 -28.5489 -28.4704 -28.4704 -28.4117 -28.4117 -28.3293 -28.3293 -28.2793 -28.2793 -28.2598 -28.2598 -28.1991 -28.1991 -28.1664 -28.1664 -28.1177 -28.1177 2.9729 2.9729 5.3813 5.3813 6.4219 6.4219 9.0670 9.0670 10.0585 10.0585 12.9398 12.9398 13.1424 13.1424 13.5360 13.5360 14.5130 14.5130 15.1550 15.1550 17.0931 17.0931 19.0585 19.0585 20.7745 20.7745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4788 0.4788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 3327 PWs) bands (ev): -61.7551 -61.7551 -61.6509 -61.6509 -61.6163 -61.6163 -61.6162 -61.6162 -29.0254 -29.0254 -28.7261 -28.7261 -28.6912 -28.6912 -28.5477 -28.5477 -28.4420 -28.4420 -28.4138 -28.4138 -28.3559 -28.3559 -28.2980 -28.2980 -28.2143 -28.2143 -28.1779 -28.1779 -28.1351 -28.1351 -28.1027 -28.1027 2.1696 2.1696 5.8685 5.8685 7.7992 7.7992 9.7146 9.7146 10.8290 10.8290 11.6861 11.6861 12.1392 12.1392 13.1354 13.1354 14.7171 14.7171 14.8111 14.8111 16.9626 16.9626 17.8270 17.8270 19.2545 19.2545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 3308 PWs) bands (ev): -61.7494 -61.7494 -61.6568 -61.6568 -61.6162 -61.6162 -61.6162 -61.6162 -29.0113 -29.0113 -28.7191 -28.7191 -28.6628 -28.6628 -28.5484 -28.5484 -28.4704 -28.4704 -28.3880 -28.3880 -28.3338 -28.3338 -28.3303 -28.3303 -28.2486 -28.2486 -28.2010 -28.2010 -28.1282 -28.1282 -28.0895 -28.0895 2.6070 2.6070 4.7207 4.7207 9.5876 9.5876 9.6006 9.6006 9.6889 9.6889 11.7934 11.7934 11.8104 11.8104 12.1034 12.1034 15.3560 15.3560 16.7050 16.7050 16.7053 16.7053 18.7098 18.7099 18.7772 18.7815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 3307 PWs) bands (ev): -61.7486 -61.7486 -61.6575 -61.6575 -61.6163 -61.6163 -61.6162 -61.6162 -29.0021 -29.0021 -28.7276 -28.7276 -28.6746 -28.6746 -28.5424 -28.5424 -28.4601 -28.4601 -28.4016 -28.4016 -28.3413 -28.3413 -28.3176 -28.3176 -28.2329 -28.2329 -28.1898 -28.1898 -28.1377 -28.1377 -28.1038 -28.1038 2.4810 2.4810 5.3136 5.3136 8.1417 8.1417 9.0359 9.0359 10.3030 10.3030 11.9499 11.9499 12.6927 12.6927 12.7902 12.7902 14.5090 14.5090 16.5925 16.5925 17.2906 17.2906 18.0828 18.0828 18.4342 18.4342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5526 0.5526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 3316 PWs) bands (ev): -61.7390 -61.7390 -61.6672 -61.6672 -61.6163 -61.6163 -61.6163 -61.6163 -28.9579 -28.9579 -28.7575 -28.7575 -28.6560 -28.6560 -28.5328 -28.5328 -28.4562 -28.4562 -28.3978 -28.3978 -28.3428 -28.3428 -28.3219 -28.3219 -28.2562 -28.2562 -28.1852 -28.1852 -28.1481 -28.1481 -28.1220 -28.1220 2.7148 2.7148 5.7403 5.7403 7.4015 7.4015 8.4335 8.4335 9.4203 9.4203 10.7117 10.7117 14.0616 14.0616 14.4364 14.4364 16.1269 16.1269 17.1346 17.1346 17.7886 17.7886 17.8005 17.8005 18.3997 18.3997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 3310 PWs) bands (ev): -61.7224 -61.7224 -61.6839 -61.6839 -61.6163 -61.6163 -61.6163 -61.6163 -28.8962 -28.8962 -28.7920 -28.7920 -28.6211 -28.6211 -28.5457 -28.5457 -28.4432 -28.4432 -28.3894 -28.3894 -28.3489 -28.3489 -28.3180 -28.3180 -28.2841 -28.2841 -28.2366 -28.2366 -28.1318 -28.1318 -28.1301 -28.1301 3.3154 3.3154 5.0043 5.0043 8.1312 8.1312 8.1317 8.1317 8.8443 8.8443 9.1476 9.1476 15.8162 15.8162 15.8217 15.8217 16.7313 16.7313 17.3250 17.3250 17.8845 17.8845 19.0193 19.0194 19.0199 19.0200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 3302 PWs) bands (ev): -61.7074 -61.7074 -61.6989 -61.6989 -61.6163 -61.6163 -61.6163 -61.6163 -28.8542 -28.8542 -28.8132 -28.8132 -28.6019 -28.6019 -28.5814 -28.5814 -28.4309 -28.4309 -28.3964 -28.3964 -28.3364 -28.3364 -28.3279 -28.3279 -28.2698 -28.2698 -28.2450 -28.2450 -28.1532 -28.1532 -28.1278 -28.1278 4.1035 4.1035 4.2660 4.2660 6.9183 6.9183 8.1862 8.1862 9.0353 9.0353 10.4133 10.4133 15.1458 15.1458 15.3602 15.3602 16.2284 16.2284 17.4641 17.4641 17.9776 17.9776 19.6339 19.6339 19.6522 19.6523 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 3294 PWs) bands (ev): -61.7254 -61.7254 -61.6809 -61.6809 -61.6163 -61.6163 -61.6163 -61.6163 -28.9143 -28.9143 -28.7553 -28.7553 -28.6394 -28.6394 -28.5668 -28.5668 -28.4604 -28.4604 -28.3901 -28.3901 -28.3484 -28.3484 -28.2896 -28.2896 -28.2641 -28.2641 -28.2111 -28.2111 -28.1752 -28.1752 -28.1219 -28.1219 3.5245 3.5245 4.7589 4.7589 6.5182 6.5182 8.5886 8.5886 9.5249 9.5249 12.4657 12.4657 13.5223 13.5223 13.8866 13.8866 15.1162 15.1162 16.6009 16.6009 17.4173 17.4173 19.4492 19.4492 19.9083 19.9083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 3300 PWs) bands (ev): -61.7411 -61.7411 -61.6651 -61.6651 -61.6163 -61.6163 -61.6162 -61.6162 -28.9784 -28.9784 -28.7211 -28.7211 -28.6544 -28.6544 -28.5530 -28.5530 -28.4798 -28.4798 -28.3851 -28.3851 -28.3481 -28.3481 -28.2921 -28.2921 -28.2648 -28.2648 -28.2137 -28.2137 -28.1390 -28.1390 -28.1040 -28.1040 3.0060 3.0060 4.5547 4.5547 7.8168 7.8168 9.2411 9.2411 10.3762 10.3762 11.6606 11.6606 12.3946 12.3946 13.4960 13.4960 14.7653 14.7653 16.4333 16.4333 16.9726 16.9726 18.6716 18.6716 19.3177 19.3177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 3325 PWs) bands (ev): -61.7673 -61.7673 -61.6386 -61.6386 -61.6162 -61.6162 -61.6162 -61.6162 -29.0717 -29.0717 -28.7391 -28.7391 -28.7079 -28.7079 -28.5652 -28.5652 -28.4260 -28.4260 -28.4004 -28.4004 -28.3754 -28.3754 -28.2851 -28.2851 -28.1812 -28.1812 -28.1436 -28.1436 -28.1273 -28.1273 -28.1022 -28.1022 1.6383 1.6383 7.0681 7.0681 8.7222 8.7222 9.1516 9.1516 10.5074 10.5074 11.5552 11.5552 12.4630 12.4630 13.1062 13.1062 14.6133 14.6133 15.3413 15.3413 16.0268 16.0268 16.2141 16.2141 18.3264 18.5502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.0000 ( 3317 PWs) bands (ev): -61.7732 -61.7732 -61.6326 -61.6326 -61.6162 -61.6162 -61.6162 -61.6162 -29.0962 -29.0962 -28.7365 -28.7365 -28.7216 -28.7216 -28.5753 -28.5753 -28.4299 -28.4299 -28.4049 -28.4049 -28.3649 -28.3649 -28.2753 -28.2753 -28.1638 -28.1638 -28.1372 -28.1372 -28.1203 -28.1203 -28.0961 -28.0961 1.4287 1.4287 7.5759 7.5759 8.3522 8.3522 10.2965 10.2965 11.2369 11.2369 11.7235 11.7235 11.9437 11.9437 12.2189 12.2189 14.2844 14.2844 14.7292 14.7292 15.4798 15.4798 16.1908 16.1908 17.5696 17.5696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 3315 PWs) bands (ev): -61.7516 -61.7516 -61.6544 -61.6544 -61.6163 -61.6163 -61.6162 -61.6162 -29.0083 -29.0083 -28.7391 -28.7391 -28.6824 -28.6824 -28.5416 -28.5416 -28.4416 -28.4416 -28.4137 -28.4137 -28.3549 -28.3549 -28.3010 -28.3010 -28.2263 -28.2263 -28.1587 -28.1587 -28.1460 -28.1460 -28.1171 -28.1171 2.2474 2.2474 6.2915 6.2915 7.3609 7.3609 8.7361 8.7361 10.9677 10.9677 11.3111 11.3111 12.2337 12.2337 14.0017 14.0017 15.5322 15.5322 15.6073 15.6073 16.4166 16.4166 18.1829 18.1829 18.9470 18.9470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 3302 PWs) bands (ev): -61.7337 -61.7337 -61.6725 -61.6725 -61.6163 -61.6163 -61.6163 -61.6163 -28.9437 -28.9437 -28.7407 -28.7407 -28.6544 -28.6544 -28.5526 -28.5526 -28.4693 -28.4693 -28.3962 -28.3962 -28.3423 -28.3423 -28.2882 -28.2882 -28.2647 -28.2647 -28.2017 -28.2017 -28.1582 -28.1582 -28.1231 -28.1231 3.1286 3.1286 5.0400 5.0400 6.9004 6.9004 8.1880 8.1880 11.1146 11.1146 11.5788 11.5788 12.7846 12.7846 14.2799 14.2799 14.6004 14.6004 16.5175 16.5175 17.2501 17.2501 18.7224 18.7224 20.0441 20.0441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 3307 PWs) bands (ev): -61.7486 -61.7486 -61.6575 -61.6575 -61.6163 -61.6163 -61.6162 -61.6162 -29.0021 -29.0021 -28.7276 -28.7276 -28.6746 -28.6746 -28.5424 -28.5424 -28.4601 -28.4601 -28.4016 -28.4016 -28.3413 -28.3413 -28.3176 -28.3176 -28.2329 -28.2329 -28.1898 -28.1898 -28.1377 -28.1377 -28.1038 -28.1038 2.4810 2.4810 5.3136 5.3136 8.1417 8.1417 9.0359 9.0359 10.3030 10.3030 11.9499 11.9499 12.6927 12.6927 12.7902 12.7902 14.5090 14.5090 16.5925 16.5925 17.2906 17.2906 18.0828 18.0828 18.4342 18.4342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5526 0.5526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 3327 PWs) bands (ev): -61.7551 -61.7551 -61.6509 -61.6509 -61.6163 -61.6163 -61.6162 -61.6162 -29.0254 -29.0254 -28.7261 -28.7261 -28.6912 -28.6912 -28.5477 -28.5477 -28.4420 -28.4420 -28.4138 -28.4138 -28.3559 -28.3559 -28.2980 -28.2980 -28.2143 -28.2143 -28.1779 -28.1779 -28.1351 -28.1351 -28.1026 -28.1026 2.1696 2.1696 5.8685 5.8685 7.7992 7.7992 9.7146 9.7146 10.8290 10.8290 11.6861 11.6861 12.1392 12.1392 13.1354 13.1354 14.7171 14.7171 14.8110 14.8110 16.9626 16.9626 17.8270 17.8270 19.2545 19.2545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 3315 PWs) bands (ev): -61.7516 -61.7516 -61.6544 -61.6544 -61.6163 -61.6163 -61.6162 -61.6162 -29.0083 -29.0083 -28.7391 -28.7391 -28.6824 -28.6824 -28.5416 -28.5416 -28.4416 -28.4416 -28.4137 -28.4137 -28.3549 -28.3549 -28.3010 -28.3010 -28.2263 -28.2263 -28.1587 -28.1587 -28.1460 -28.1460 -28.1171 -28.1171 2.2474 2.2474 6.2915 6.2915 7.3609 7.3609 8.7361 8.7361 10.9677 10.9677 11.3111 11.3111 12.2337 12.2337 14.0017 14.0017 15.5322 15.5322 15.6073 15.6073 16.4166 16.4166 18.1829 18.1829 18.9470 18.9470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 3316 PWs) bands (ev): -61.7390 -61.7390 -61.6672 -61.6672 -61.6163 -61.6163 -61.6163 -61.6163 -28.9579 -28.9579 -28.7575 -28.7575 -28.6560 -28.6560 -28.5328 -28.5328 -28.4562 -28.4562 -28.3978 -28.3978 -28.3428 -28.3428 -28.3219 -28.3219 -28.2562 -28.2562 -28.1852 -28.1852 -28.1481 -28.1481 -28.1220 -28.1220 2.7148 2.7148 5.7403 5.7403 7.4015 7.4015 8.4335 8.4335 9.4203 9.4203 10.7117 10.7117 14.0616 14.0616 14.4364 14.4364 16.1269 16.1269 17.1346 17.1346 17.7886 17.7886 17.8005 17.8005 18.3997 18.3997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 3313 PWs) bands (ev): -61.7205 -61.7205 -61.6858 -61.6858 -61.6163 -61.6163 -61.6163 -61.6163 -28.8909 -28.8909 -28.7825 -28.7825 -28.6300 -28.6300 -28.5620 -28.5620 -28.4481 -28.4481 -28.3849 -28.3849 -28.3538 -28.3538 -28.3055 -28.3055 -28.2789 -28.2789 -28.2065 -28.2065 -28.1604 -28.1604 -28.1339 -28.1339 3.5099 3.5099 4.9759 4.9759 6.9674 6.9674 7.3615 7.3615 10.5488 10.5488 10.6543 10.6543 13.5805 13.5805 14.9667 14.9667 16.3625 16.3625 17.3594 17.3594 18.1463 18.1463 18.8171 18.8171 18.9149 18.9149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4124-0.5832 ( 3299 PWs) bands (ev): -61.7151 -61.7151 -61.6912 -61.6912 -61.6163 -61.6163 -61.6163 -61.6163 -28.8769 -28.8769 -28.7805 -28.7805 -28.6303 -28.6303 -28.5811 -28.5811 -28.4447 -28.4447 -28.3894 -28.3894 -28.3446 -28.3446 -28.3210 -28.3210 -28.2289 -28.2289 -28.2178 -28.2178 -28.1862 -28.1862 -28.1363 -28.1363 3.9162 3.9162 4.6562 4.6562 6.3207 6.3207 7.4278 7.4278 10.8815 10.8815 12.4232 12.4232 13.0877 13.0877 13.1918 13.1918 16.0556 16.0556 17.2758 17.2758 17.8703 17.8703 19.3713 19.3713 19.5165 19.5165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 3302 PWs) bands (ev): -61.7337 -61.7337 -61.6725 -61.6725 -61.6163 -61.6163 -61.6163 -61.6163 -28.9437 -28.9437 -28.7407 -28.7407 -28.6545 -28.6545 -28.5526 -28.5526 -28.4693 -28.4693 -28.3962 -28.3962 -28.3423 -28.3423 -28.2882 -28.2882 -28.2647 -28.2647 -28.2017 -28.2017 -28.1582 -28.1582 -28.1231 -28.1231 3.1286 3.1286 5.0400 5.0400 6.9004 6.9004 8.1880 8.1880 11.1145 11.1145 11.5788 11.5788 12.7846 12.7846 14.2799 14.2799 14.6004 14.6004 16.5175 16.5175 17.2501 17.2501 18.7224 18.7224 20.0441 20.0441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 3300 PWs) bands (ev): -61.7411 -61.7411 -61.6651 -61.6651 -61.6163 -61.6163 -61.6162 -61.6162 -28.9784 -28.9784 -28.7211 -28.7211 -28.6544 -28.6544 -28.5530 -28.5530 -28.4798 -28.4798 -28.3851 -28.3851 -28.3481 -28.3481 -28.2921 -28.2921 -28.2648 -28.2648 -28.2137 -28.2137 -28.1390 -28.1390 -28.1040 -28.1040 3.0060 3.0060 4.5547 4.5547 7.8168 7.8168 9.2411 9.2411 10.3762 10.3762 11.6606 11.6606 12.3946 12.3946 13.4960 13.4960 14.7653 14.7653 16.4333 16.4333 16.9727 16.9727 18.6716 18.6716 19.3177 19.3177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 3302 PWs) bands (ev): -61.7337 -61.7337 -61.6725 -61.6725 -61.6163 -61.6163 -61.6163 -61.6163 -28.9437 -28.9437 -28.7407 -28.7407 -28.6545 -28.6545 -28.5526 -28.5526 -28.4693 -28.4693 -28.3962 -28.3962 -28.3423 -28.3423 -28.2882 -28.2882 -28.2647 -28.2647 -28.2017 -28.2017 -28.1582 -28.1582 -28.1231 -28.1231 3.1286 3.1286 5.0400 5.0400 6.9004 6.9004 8.1880 8.1880 11.1146 11.1146 11.5788 11.5788 12.7846 12.7846 14.2799 14.2799 14.6004 14.6004 16.5175 16.5175 17.2501 17.2501 18.7224 18.7224 20.0441 20.0441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 3313 PWs) bands (ev): -61.7205 -61.7205 -61.6858 -61.6858 -61.6163 -61.6163 -61.6163 -61.6163 -28.8909 -28.8909 -28.7825 -28.7825 -28.6300 -28.6300 -28.5620 -28.5620 -28.4481 -28.4481 -28.3849 -28.3849 -28.3538 -28.3538 -28.3055 -28.3055 -28.2790 -28.2790 -28.2065 -28.2065 -28.1604 -28.1604 -28.1339 -28.1339 3.5099 3.5099 4.9759 4.9759 6.9674 6.9674 7.3615 7.3615 10.5488 10.5488 10.6543 10.6543 13.5805 13.5805 14.9667 14.9667 16.3625 16.3625 17.3594 17.3594 18.1463 18.1463 18.8171 18.8171 18.9149 18.9149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.5774-0.4082 ( 3302 PWs) bands (ev): -61.7074 -61.7074 -61.6989 -61.6989 -61.6163 -61.6163 -61.6163 -61.6163 -28.8542 -28.8542 -28.8132 -28.8132 -28.6019 -28.6019 -28.5814 -28.5814 -28.4309 -28.4309 -28.3964 -28.3964 -28.3364 -28.3364 -28.3279 -28.3279 -28.2698 -28.2698 -28.2450 -28.2450 -28.1532 -28.1532 -28.1278 -28.1278 4.1035 4.1035 4.2660 4.2660 6.9183 6.9183 8.1862 8.1862 9.0353 9.0353 10.4133 10.4133 15.1458 15.1458 15.3602 15.3602 16.2284 16.2284 17.4641 17.4641 17.9776 17.9776 19.6339 19.6339 19.6522 19.6522 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 3294 PWs) bands (ev): -61.7254 -61.7254 -61.6809 -61.6809 -61.6163 -61.6163 -61.6163 -61.6163 -28.9143 -28.9143 -28.7553 -28.7553 -28.6394 -28.6394 -28.5668 -28.5668 -28.4604 -28.4604 -28.3901 -28.3901 -28.3483 -28.3483 -28.2896 -28.2896 -28.2641 -28.2641 -28.2111 -28.2111 -28.1752 -28.1752 -28.1218 -28.1218 3.5245 3.5245 4.7589 4.7589 6.5182 6.5182 8.5886 8.5886 9.5249 9.5249 12.4657 12.4657 13.5223 13.5223 13.8866 13.8866 15.1162 15.1162 16.6009 16.6009 17.4173 17.4173 19.4492 19.4492 19.9083 19.9083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 3302 PWs) bands (ev): -61.7337 -61.7337 -61.6725 -61.6725 -61.6163 -61.6163 -61.6163 -61.6163 -28.9437 -28.9437 -28.7407 -28.7407 -28.6545 -28.6545 -28.5526 -28.5526 -28.4693 -28.4693 -28.3962 -28.3962 -28.3423 -28.3423 -28.2882 -28.2882 -28.2647 -28.2647 -28.2017 -28.2017 -28.1582 -28.1582 -28.1231 -28.1231 3.1286 3.1286 5.0400 5.0400 6.9004 6.9004 8.1880 8.1880 11.1145 11.1145 11.5788 11.5788 12.7846 12.7846 14.2800 14.2800 14.6004 14.6004 16.5175 16.5175 17.2501 17.2501 18.7224 18.7224 20.0441 20.0441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 3304 PWs) bands (ev): -61.7367 -61.7367 -61.6695 -61.6695 -61.6163 -61.6163 -61.6163 -61.6163 -28.9543 -28.9543 -28.7332 -28.7332 -28.6645 -28.6645 -28.5489 -28.5489 -28.4704 -28.4704 -28.4117 -28.4117 -28.3293 -28.3293 -28.2793 -28.2793 -28.2598 -28.2598 -28.1991 -28.1991 -28.1664 -28.1664 -28.1177 -28.1177 2.9729 2.9729 5.3813 5.3813 6.4219 6.4219 9.0670 9.0670 10.0585 10.0585 12.9398 12.9398 13.1424 13.1424 13.5360 13.5360 14.5130 14.5130 15.1550 15.1550 17.0931 17.0931 19.0585 19.0585 20.7745 20.7745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4788 0.4788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 3299 PWs) bands (ev): -61.7151 -61.7151 -61.6912 -61.6912 -61.6163 -61.6163 -61.6163 -61.6163 -28.8769 -28.8769 -28.7805 -28.7805 -28.6303 -28.6303 -28.5811 -28.5811 -28.4446 -28.4446 -28.3894 -28.3894 -28.3446 -28.3446 -28.3210 -28.3210 -28.2289 -28.2289 -28.2178 -28.2178 -28.1862 -28.1862 -28.1363 -28.1363 3.9162 3.9162 4.6562 4.6562 6.3207 6.3207 7.4278 7.4278 10.8815 10.8815 12.4232 12.4232 13.0877 13.0877 13.1918 13.1918 16.0556 16.0556 17.2758 17.2758 17.8703 17.8703 19.3713 19.3713 19.5165 19.5166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.5118 ev ! total energy = -528.71002469 Ry Harris-Foulkes estimate = -528.71002469 Ry estimated scf accuracy < 7.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -371.88709787 Ry hartree contribution = 197.40121052 Ry xc contribution = -84.38464751 Ry ewald contribution = -269.83933778 Ry smearing contrib. (-TS) = -0.00015205 Ry convergence has been achieved in 7 iterations Writing output data file Mg2Si.save init_run : 1.64s CPU 1.74s WALL ( 1 calls) electrons : 44.07s CPU 44.84s WALL ( 1 calls) Called by init_run: wfcinit : 1.38s CPU 1.44s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 37.72s CPU 38.38s WALL ( 8 calls) sum_band : 6.00s CPU 6.08s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.03s WALL ( 8 calls) newd : 0.31s CPU 0.32s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.06s WALL ( 748 calls) cegterg : 36.74s CPU 37.32s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.88s CPU 0.86s WALL ( 352 calls) addusdens : 0.17s CPU 0.18s WALL ( 8 calls) Called by *egterg: h_psi : 25.99s CPU 26.36s WALL ( 1401 calls) s_psi : 0.90s CPU 0.98s WALL ( 1401 calls) g_psi : 0.05s CPU 0.04s WALL ( 1005 calls) cdiaghg : 8.30s CPU 8.43s WALL ( 1313 calls) cegterg:over : 0.96s CPU 0.95s WALL ( 1005 calls) cegterg:upda : 0.64s CPU 0.67s WALL ( 1005 calls) cegterg:last : 0.28s CPU 0.28s WALL ( 352 calls) cdiaghg:chol : 0.48s CPU 0.49s WALL ( 1313 calls) cdiaghg:inve : 0.26s CPU 0.31s WALL ( 1313 calls) cdiaghg:para : 0.50s CPU 0.51s WALL ( 2626 calls) Called by h_psi: h_psi:vloc : 23.43s CPU 23.80s WALL ( 1401 calls) h_psi:vnl : 2.52s CPU 2.51s WALL ( 1401 calls) add_vuspsi : 1.23s CPU 1.20s WALL ( 1401 calls) General routines calbec : 1.63s CPU 1.67s WALL ( 1753 calls) fft : 0.09s CPU 0.08s WALL ( 242 calls) ffts : 0.00s CPU 0.01s WALL ( 64 calls) fftw : 26.14s CPU 26.54s WALL ( 266504 calls) interpolate : 0.03s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 7.87s CPU 8.20s WALL ( 266810 calls) PWSCF : 48.69s CPU 51.07s WALL This run was terminated on: 20:42:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=