Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:27: 1 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 129 75 21 6617 2963 439 Max 130 76 22 6621 2994 443 Sum 4645 2733 761 238329 107207 15895 bravais-lattice index = 14 lattice parameter (alat) = 13.3641 a.u. unit-cell volume = 2386.8398 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 196.00 number of Kohn-Sham states= 236 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 327.0000 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)= 13.364142 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Al 3.00 26.98150 Al( 1.00) C 4.00 12.01070 C( 1.00) 24 Sym. Ops. (no inversion) found (21 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.2500000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.2500000 ) ( -1 0 0 ) ( 0.2500000 ) ( 0 0 -1 ) ( 0.2500000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) ( 0 0 1 ) ( 0.2500000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.2500000 ) ( -1 0 0 ) ( 0.2500000 ) ( 0 0 1 ) ( -0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) ( 1 0 0 ) ( 0.2500000 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.2500000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( 0.2500000 ) ( 0 -1 0 ) ( 0.2500000 ) ( -1 0 0 ) ( 0.2500000 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) f =( 0.2500000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) f =( 0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) f =( 0.2500000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) f =( -0.2500000 ) ( 0 1 0 ) ( 0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.2500000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.2500000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 0 1 ) ( 0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.2500000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) f =( 0.2500000 ) ( 0 0 -1 ) ( 0.2500000 ) ( 0 -1 0 ) ( 0.2500000 ) cart. s(14) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.2500000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) f =( 0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.2500000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) f =( -0.2500000 ) ( 0 0 1 ) ( -0.2500000 ) ( 0 -1 0 ) ( 0.2500000 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.2500000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group O (432) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' -3C2 -6C2' G_6 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 G_7 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 238329 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 107207 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.69 Mb ( 748, 236) NL pseudopotentials 4.20 Mb ( 374, 736) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.05 Mb ( 6621) G-vector shells 0.01 Mb ( 1036) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.77 Mb ( 748, 944) Each subspace H/S matrix 0.85 Mb ( 236, 236) Each matrix 5.30 Mb ( 736, 2, 236) Arrays for rho mixing 2.34 Mb ( 19200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 195.96581, renormalised to 196.00000 Starting wfc are 408 randomized atomic wfcs total cpu time spent up to now is 13.1 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 31.0 secs total energy = -1505.64426749 Ry Harris-Foulkes estimate = -1508.28223649 Ry estimated scf accuracy < 3.36024153 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 4.8 total cpu time spent up to now is 60.0 secs total energy = -1505.70297891 Ry Harris-Foulkes estimate = -1509.74825254 Ry estimated scf accuracy < 10.12901815 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 3.3 total cpu time spent up to now is 82.3 secs total energy = -1507.47712642 Ry Harris-Foulkes estimate = -1507.52189939 Ry estimated scf accuracy < 0.09162749 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-05, avg # of iterations = 3.9 total cpu time spent up to now is 105.8 secs total energy = -1507.50041275 Ry Harris-Foulkes estimate = -1507.50818743 Ry estimated scf accuracy < 0.01786117 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-06, avg # of iterations = 3.0 total cpu time spent up to now is 126.4 secs total energy = -1507.50377925 Ry Harris-Foulkes estimate = -1507.50395097 Ry estimated scf accuracy < 0.00056952 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 4.6 total cpu time spent up to now is 151.0 secs total energy = -1507.50395421 Ry Harris-Foulkes estimate = -1507.50396827 Ry estimated scf accuracy < 0.00003380 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-08, avg # of iterations = 3.6 total cpu time spent up to now is 172.6 secs total energy = -1507.50396245 Ry Harris-Foulkes estimate = -1507.50396359 Ry estimated scf accuracy < 0.00000212 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 4.0 total cpu time spent up to now is 199.1 secs total energy = -1507.50396325 Ry Harris-Foulkes estimate = -1507.50396353 Ry estimated scf accuracy < 0.00000059 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-10, avg # of iterations = 2.3 total cpu time spent up to now is 218.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13397 PWs) bands (ev): -39.7803 -39.7803 -39.6948 -39.6948 -39.6948 -39.6948 -39.6948 -39.6948 -39.6786 -39.6786 -39.6786 -39.6786 -39.6786 -39.6786 -39.6326 -39.6326 -39.6326 -39.6326 -39.6326 -39.6326 -39.6186 -39.6186 -39.6186 -39.6186 -17.4117 -17.4117 -17.4117 -17.4117 -17.3913 -17.3913 -17.3803 -17.3803 -17.3803 -17.3803 -17.3018 -17.3018 -17.3018 -17.3018 -17.2876 -17.2876 -17.2611 -17.2611 -17.2438 -17.2438 -17.2438 -17.2438 -17.0463 -17.0463 -15.5293 -15.5293 -15.5200 -15.5200 -15.4407 -15.4407 -15.4407 -15.4407 -15.4063 -15.4063 -15.3884 -15.3884 -15.3589 -15.3589 -15.3589 -15.3589 -15.2821 -15.2821 -15.1979 -15.1979 -15.1979 -15.1979 -15.1718 -15.1718 -15.1718 -15.1718 -15.1186 -15.1186 -15.1031 -15.1031 -15.1031 -15.1031 -15.0769 -15.0769 -15.0094 -15.0094 -14.9801 -14.9801 -14.9801 -14.9801 -14.9111 -14.9111 -14.9111 -14.9111 -14.8066 -14.8066 -14.8066 -14.8066 3.0573 3.0573 4.7452 4.7452 4.7452 4.7452 4.7630 4.7630 6.3662 6.3662 8.1636 8.1636 8.1636 8.1636 8.1802 8.1802 9.2813 9.2813 9.2813 9.2813 9.2842 9.2842 9.9305 9.9305 9.9360 9.9360 9.9360 9.9360 9.9985 9.9985 9.9985 9.9985 10.4323 10.4323 10.4323 10.4323 10.4447 10.4447 11.7328 11.7328 12.0218 12.0218 12.0218 12.0218 12.0673 12.0673 12.1220 12.1220 12.1220 12.1220 12.1353 12.1353 12.1353 12.1353 12.1362 12.1362 12.4716 12.4716 12.4716 12.4716 12.5029 12.5029 12.5172 12.5172 12.5172 12.5172 12.5678 12.5678 13.0269 13.0269 13.0470 13.0470 13.0470 13.0470 13.0483 13.0483 13.1361 13.1361 13.5113 13.5113 13.5113 13.5113 13.8589 13.8589 13.8669 13.8669 13.8669 13.8669 13.8991 13.8991 14.5382 14.5382 14.5514 14.5514 14.5514 14.5514 15.0301 15.0301 15.0301 15.0301 15.0927 15.0927 15.1466 15.1466 15.1466 15.1466 15.6727 15.6727 15.6727 15.6727 15.7183 15.7183 15.8393 15.8393 16.4492 16.4492 16.4492 16.4492 16.4674 16.4674 16.4699 16.4699 16.4859 16.4859 16.4859 16.4860 17.0917 17.0917 17.0917 17.0917 17.1986 17.1986 17.1986 17.1987 17.2389 17.2389 17.4243 17.4282 17.4482 17.4482 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.9967 0.9967 0.7494 0.7494 0.0539 0.0539 0.0539 0.0539 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 13441 PWs) bands (ev): -39.7728 -39.7728 -39.7227 -39.7227 -39.6906 -39.6906 -39.6862 -39.6862 -39.6813 -39.6813 -39.6788 -39.6788 -39.6665 -39.6665 -39.6407 -39.6407 -39.6364 -39.6364 -39.6234 -39.6234 -39.6190 -39.6190 -39.6181 -39.6181 -17.4196 -17.4172 -17.4129 -17.4122 -17.4007 -17.3933 -17.3846 -17.3705 -17.3606 -17.3587 -17.3333 -17.3100 -17.3035 -17.2948 -17.2907 -17.2896 -17.2773 -17.2768 -17.2649 -17.2581 -17.1849 -17.1811 -17.0647 -17.0632 -15.5504 -15.5207 -15.5027 -15.4778 -15.4528 -15.4524 -15.4378 -15.4295 -15.4266 -15.4249 -15.4144 -15.3796 -15.3549 -15.3322 -15.3322 -15.3197 -15.2926 -15.2585 -15.2358 -15.2325 -15.2265 -15.2194 -15.2015 -15.1707 -15.1511 -15.1472 -15.1290 -15.1243 -15.1218 -15.1191 -15.1039 -15.0870 -15.0496 -15.0459 -15.0394 -15.0381 -14.9978 -14.9824 -14.9495 -14.9428 -14.9372 -14.8988 -14.8844 -14.8595 -14.8402 -14.8193 -14.8174 -14.8129 3.2267 3.2269 4.2635 4.2674 4.8069 4.8224 4.9602 4.9824 6.5357 6.5360 7.6151 7.6183 8.2947 8.2973 8.5167 8.5420 8.9262 8.9384 9.0417 9.0609 9.4223 9.4319 9.4647 9.4652 9.5681 9.5837 10.1010 10.1070 10.4432 10.4718 10.5099 10.5155 10.5653 10.5684 10.6255 10.6587 10.7746 10.7933 11.7220 11.7454 11.7592 11.7714 11.8636 11.8644 11.9206 11.9374 11.9492 11.9627 11.9653 11.9879 12.1050 12.1107 12.1123 12.1191 12.1686 12.1740 12.2266 12.2286 12.3182 12.3618 12.4245 12.4335 12.4557 12.4642 12.8526 12.8543 12.8937 12.9187 12.9253 12.9329 12.9760 12.9834 13.1713 13.1716 13.2446 13.2471 13.2485 13.2608 13.4949 13.5107 13.5998 13.6133 13.6808 13.6910 13.7122 13.7124 13.8324 13.8363 14.0740 14.0752 14.2133 14.2152 14.3692 14.3839 14.4518 14.4700 15.0158 15.0386 15.0476 15.0682 15.0724 15.1082 15.1940 15.2301 15.4351 15.4692 15.4895 15.5121 15.7906 15.7926 15.8081 15.8110 15.9325 15.9615 16.1084 16.1488 16.3175 16.3482 16.4242 16.4488 16.4841 16.4881 16.6581 16.6795 16.8306 16.8385 16.8806 16.8958 16.9209 16.9410 17.0595 17.0727 17.1387 17.1624 17.2179 17.2420 17.3079 17.3563 17.4193 17.4323 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9938 0.9880 0.9476 0.9302 0.4902 0.0017 0.0001 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 13350 PWs) bands (ev): -39.7518 -39.7518 -39.7518 -39.7518 -39.6854 -39.6854 -39.6854 -39.6854 -39.6807 -39.6807 -39.6807 -39.6807 -39.6554 -39.6554 -39.6554 -39.6554 -39.6256 -39.6256 -39.6256 -39.6256 -39.6182 -39.6182 -39.6182 -39.6182 -17.4168 -17.4168 -17.4101 -17.4101 -17.4101 -17.4101 -17.3849 -17.3849 -17.3376 -17.3376 -17.3180 -17.3180 -17.3044 -17.3044 -17.2855 -17.2855 -17.2855 -17.2855 -17.2817 -17.2817 -17.1153 -17.1153 -17.1116 -17.1116 -15.5358 -15.5358 -15.4643 -15.4643 -15.4615 -15.4615 -15.4404 -15.4404 -15.4385 -15.4385 -15.3874 -15.3874 -15.3459 -15.3459 -15.2830 -15.2830 -15.2608 -15.2608 -15.2586 -15.2586 -15.2419 -15.2419 -15.2084 -15.2084 -15.1652 -15.1652 -15.1552 -15.1552 -15.1135 -15.1135 -15.0867 -15.0867 -15.0269 -15.0269 -15.0109 -15.0109 -14.9907 -14.9907 -14.9850 -14.9850 -14.8743 -14.8743 -14.8520 -14.8520 -14.8438 -14.8438 -14.8421 -14.8421 3.6814 3.6814 3.6824 3.6824 4.9290 4.9290 4.9538 4.9538 7.0021 7.0021 7.0022 7.0022 8.6190 8.6190 8.6250 8.6250 8.7343 8.7343 8.7642 8.7642 9.1830 9.1830 9.1877 9.1877 9.9373 9.9373 9.9507 9.9507 10.7438 10.7438 10.7473 10.7473 11.0101 11.0101 11.0210 11.0210 11.1300 11.1300 11.1749 11.1749 11.6178 11.6178 11.6369 11.6369 11.9106 11.9106 11.9183 11.9183 11.9677 11.9677 11.9742 11.9742 12.0811 12.0811 12.1137 12.1137 12.1807 12.1807 12.2078 12.2078 12.3717 12.3717 12.3784 12.3784 12.9273 12.9273 12.9367 12.9367 12.9433 12.9433 12.9655 12.9655 13.3229 13.3229 13.3356 13.3356 13.3783 13.3783 13.3856 13.3856 13.7576 13.7576 13.7637 13.7637 13.8228 13.8228 13.8247 13.8247 14.1122 14.1122 14.1196 14.1196 14.1876 14.1876 14.1880 14.1880 14.8283 14.8283 14.8351 14.8351 15.2951 15.2951 15.3152 15.3152 15.6905 15.6905 15.7356 15.7356 15.7532 15.7532 15.7661 15.7661 16.2009 16.2009 16.2143 16.2143 16.2838 16.2838 16.2862 16.2862 16.3088 16.3088 16.3237 16.3237 16.7711 16.7711 16.7770 16.7770 17.0183 17.0183 17.0449 17.0449 17.1932 17.1932 17.2014 17.2014 17.4553 17.4553 17.4751 17.4751 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 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 0.2500 0.2500 ( 13429 PWs) bands (ev): -39.7659 -39.7659 -39.7265 -39.7265 -39.7029 -39.7029 -39.6862 -39.6862 -39.6835 -39.6835 -39.6767 -39.6767 -39.6589 -39.6589 -39.6403 -39.6403 -39.6363 -39.6363 -39.6242 -39.6241 -39.6179 -39.6179 -39.6169 -39.6169 -17.4239 -17.4223 -17.4098 -17.4083 -17.4025 -17.3983 -17.3779 -17.3690 -17.3614 -17.3611 -17.3416 -17.3315 -17.3125 -17.2961 -17.2929 -17.2897 -17.2800 -17.2698 -17.2347 -17.2242 -17.1778 -17.1766 -17.0814 -17.0803 -15.5507 -15.5107 -15.5097 -15.4685 -15.4498 -15.4458 -15.4398 -15.4340 -15.4194 -15.4144 -15.4062 -15.3920 -15.3765 -15.3276 -15.3196 -15.3071 -15.2766 -15.2737 -15.2473 -15.2388 -15.2383 -15.2137 -15.1996 -15.1833 -15.1691 -15.1656 -15.1478 -15.1232 -15.1160 -15.1014 -15.0878 -15.0806 -15.0516 -15.0501 -15.0251 -15.0235 -15.0160 -14.9781 -14.9604 -14.9585 -14.9015 -14.8867 -14.8743 -14.8660 -14.8514 -14.8497 -14.8134 -14.8053 3.3810 3.3810 4.1792 4.1848 4.6928 4.6948 4.9531 4.9636 6.6950 6.6956 7.5607 7.5651 8.0537 8.0623 8.6251 8.6274 8.7259 8.7409 9.0938 9.0956 9.4729 9.4778 9.5861 9.5959 9.8177 9.8223 9.9087 9.9316 10.0959 10.0975 10.5653 10.5872 10.7385 10.7596 10.9169 10.9264 11.1457 11.1498 11.3360 11.3499 11.5746 11.5807 11.6385 11.6446 11.7064 11.7259 11.8503 11.8533 11.9474 11.9758 12.0100 12.0184 12.0412 12.0501 12.2066 12.2122 12.4738 12.4779 12.5036 12.5060 12.5344 12.5522 12.6831 12.6836 12.8215 12.8292 12.8386 12.8562 12.9533 12.9622 13.0510 13.0531 13.1196 13.1253 13.1473 13.1543 13.3624 13.3638 13.5380 13.5415 13.5554 13.5696 13.6265 13.6336 13.7796 13.7840 13.8963 13.9116 13.9895 14.0041 14.2208 14.2278 14.3218 14.3502 14.4387 14.4605 14.7515 14.7914 14.8215 14.8493 15.3672 15.3718 15.4071 15.4094 15.4487 15.4741 15.5304 15.5409 15.7023 15.7111 15.7786 15.8026 16.0797 16.0991 16.2175 16.2188 16.2911 16.3038 16.4897 16.4965 16.5907 16.6010 16.6262 16.6411 16.8494 16.8572 16.8686 16.9022 17.0371 17.0636 17.0691 17.0769 17.1216 17.1252 17.2207 17.2310 17.3208 17.3233 17.3446 17.3639 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 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 0.2500-0.5000 ( 13394 PWs) bands (ev): -39.7471 -39.7471 -39.7471 -39.7471 -39.6978 -39.6978 -39.6978 -39.6978 -39.6790 -39.6790 -39.6790 -39.6790 -39.6500 -39.6500 -39.6500 -39.6500 -39.6262 -39.6262 -39.6262 -39.6262 -39.6174 -39.6174 -39.6174 -39.6174 -17.4207 -17.4207 -17.4114 -17.4114 -17.4016 -17.4016 -17.3867 -17.3867 -17.3530 -17.3530 -17.3404 -17.3404 -17.3051 -17.3051 -17.2982 -17.2982 -17.2483 -17.2483 -17.2431 -17.2431 -17.1284 -17.1284 -17.1250 -17.1250 -15.5328 -15.5328 -15.4865 -15.4865 -15.4487 -15.4487 -15.4301 -15.4301 -15.4170 -15.4170 -15.3986 -15.3986 -15.3341 -15.3341 -15.3151 -15.3151 -15.2813 -15.2813 -15.2499 -15.2499 -15.2191 -15.2191 -15.2125 -15.2125 -15.1709 -15.1709 -15.1550 -15.1550 -15.0986 -15.0986 -15.0743 -15.0743 -15.0469 -15.0469 -15.0113 -15.0113 -14.9943 -14.9943 -14.9670 -14.9670 -14.9051 -14.9051 -14.8670 -14.8670 -14.8365 -14.8365 -14.8209 -14.8209 3.7778 3.7778 3.7816 3.7816 4.7879 4.7879 4.8067 4.8067 7.1221 7.1221 7.1230 7.1230 8.2273 8.2273 8.2324 8.2324 8.9453 8.9453 8.9607 8.9607 9.4993 9.4993 9.5103 9.5103 9.9415 9.9415 9.9544 9.9544 10.5003 10.5003 10.5163 10.5163 10.9113 10.9113 10.9302 10.9302 11.0722 11.0722 11.0779 11.0779 11.4492 11.4492 11.4726 11.4726 11.7625 11.7625 11.7806 11.7806 11.9840 11.9840 11.9982 11.9982 12.0380 12.0380 12.0648 12.0648 12.4179 12.4179 12.4288 12.4288 12.7333 12.7333 12.7463 12.7463 12.8698 12.8698 12.8792 12.8792 13.0363 13.0363 13.0592 13.0592 13.2489 13.2489 13.2606 13.2606 13.3883 13.3883 13.3972 13.3972 13.6259 13.6259 13.6353 13.6353 13.8635 13.8635 13.8784 13.8784 14.1308 14.1308 14.1348 14.1348 14.2253 14.2253 14.2357 14.2357 14.7350 14.7350 14.7642 14.7642 15.1841 15.1841 15.2110 15.2110 15.7662 15.7662 15.7812 15.7812 16.0115 16.0115 16.0228 16.0228 16.1267 16.1267 16.1454 16.1454 16.3429 16.3429 16.3629 16.3629 16.6750 16.6750 16.7002 16.7002 16.7161 16.7161 16.7466 16.7466 16.9263 16.9263 16.9390 16.9390 17.1188 17.1188 17.1497 17.1497 17.6143 17.6143 17.6292 17.6292 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0036 0.0036 0.0005 0.0005 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 13448 PWs) bands (ev): -39.7405 -39.7405 -39.7405 -39.7405 -39.7101 -39.7101 -39.7101 -39.7101 -39.6772 -39.6772 -39.6772 -39.6772 -39.6487 -39.6487 -39.6487 -39.6487 -39.6229 -39.6229 -39.6229 -39.6229 -39.6190 -39.6190 -39.6190 -39.6190 -17.4153 -17.4153 -17.4153 -17.4153 -17.3973 -17.3973 -17.3973 -17.3973 -17.3530 -17.3530 -17.3530 -17.3530 -17.3060 -17.3060 -17.3060 -17.3060 -17.2125 -17.2125 -17.2125 -17.2125 -17.1471 -17.1471 -17.1471 -17.1471 -15.5148 -15.5148 -15.5148 -15.5148 -15.4377 -15.4377 -15.4377 -15.4377 -15.3837 -15.3837 -15.3837 -15.3837 -15.3491 -15.3491 -15.3491 -15.3491 -15.2690 -15.2690 -15.2690 -15.2690 -15.2092 -15.2092 -15.2092 -15.2092 -15.1503 -15.1503 -15.1503 -15.1503 -15.1037 -15.1037 -15.1037 -15.1037 -15.0297 -15.0297 -15.0297 -15.0297 -14.9614 -14.9614 -14.9614 -14.9614 -14.9100 -14.9100 -14.9100 -14.9100 -14.8185 -14.8185 -14.8185 -14.8185 3.9118 3.9118 3.9118 3.9118 4.6208 4.6208 4.6208 4.6208 7.3108 7.3108 7.3108 7.3108 7.9179 7.9179 7.9179 7.9179 9.0447 9.0447 9.0447 9.0447 9.8369 9.8369 9.8369 9.8369 10.0725 10.0725 10.0725 10.0725 10.3059 10.3059 10.3059 10.3059 10.6859 10.6859 10.6859 10.6859 10.8941 10.8941 10.8941 10.8941 11.3749 11.3749 11.3749 11.3749 11.6622 11.6622 11.6622 11.6622 11.9166 11.9166 11.9166 11.9166 12.1126 12.1126 12.1126 12.1126 12.7419 12.7419 12.7419 12.7419 12.9071 12.9071 12.9071 12.9071 12.9656 12.9656 12.9656 12.9656 13.1405 13.1405 13.1405 13.1405 13.3018 13.3018 13.3018 13.3018 13.3359 13.3359 13.3359 13.3359 13.5993 13.5993 13.5993 13.5993 13.6759 13.6759 13.6759 13.6759 13.9775 13.9775 13.9775 13.9775 14.1218 14.1218 14.1218 14.1218 15.0368 15.0368 15.0368 15.0368 15.2517 15.2517 15.2517 15.2517 15.8583 15.8583 15.8583 15.8583 16.0531 16.0531 16.0531 16.0531 16.1202 16.1202 16.1202 16.1202 16.3632 16.3632 16.3632 16.3632 16.7451 16.7451 16.7451 16.7451 16.8658 16.8658 16.8658 16.8658 16.8728 16.8728 16.8728 16.8728 17.1587 17.1587 17.1587 17.1587 17.6427 17.6428 17.6429 17.6430 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.9945 0.9945 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 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 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 = 0.2500 0.2500 0.2500 ( 13379 PWs) bands (ev): -39.7595 -39.7595 -39.7271 -39.7271 -39.7068 -39.7068 -39.6970 -39.6970 -39.6784 -39.6784 -39.6769 -39.6769 -39.6583 -39.6583 -39.6432 -39.6432 -39.6317 -39.6317 -39.6234 -39.6234 -39.6171 -39.6171 -39.6154 -39.6154 -17.4292 -17.4223 -17.4160 -17.4051 -17.4037 -17.3974 -17.3863 -17.3750 -17.3614 -17.3605 -17.3449 -17.3202 -17.3180 -17.3042 -17.2935 -17.2886 -17.2565 -17.2515 -17.2285 -17.2107 -17.1805 -17.1765 -17.0974 -17.0965 -15.5524 -15.5310 -15.4911 -15.4648 -15.4467 -15.4405 -15.4331 -15.4254 -15.4233 -15.4087 -15.4001 -15.3877 -15.3810 -15.3328 -15.3283 -15.3011 -15.2924 -15.2637 -15.2479 -15.2421 -15.2381 -15.2170 -15.2108 -15.1828 -15.1704 -15.1516 -15.1403 -15.1349 -15.1092 -15.1076 -15.0969 -15.0848 -15.0596 -15.0506 -15.0190 -15.0019 -14.9984 -14.9936 -14.9838 -14.9508 -14.8927 -14.8834 -14.8717 -14.8714 -14.8589 -14.8558 -14.8220 -14.7944 3.5213 3.5218 4.1647 4.1725 4.5902 4.5940 4.8714 4.8791 6.8415 6.8426 7.5520 7.5602 7.9304 7.9463 8.4052 8.4068 8.8167 8.8319 9.2635 9.2662 9.3792 9.3865 9.6861 9.6863 9.8851 9.9029 9.9164 9.9275 10.2281 10.2389 10.4064 10.4085 10.8063 10.8153 10.8895 10.9033 10.9310 10.9330 11.3111 11.3187 11.3285 11.3669 11.4702 11.4942 11.5970 11.6068 11.9166 11.9436 11.9915 12.0432 12.1132 12.1164 12.2221 12.2329 12.3170 12.3200 12.3413 12.3467 12.4803 12.4827 12.5851 12.5969 12.6058 12.6195 12.7575 12.7800 12.8083 12.8220 13.0397 13.0437 13.0996 13.1047 13.1183 13.1282 13.4237 13.4277 13.4540 13.4633 13.5087 13.5161 13.6093 13.6154 13.6590 13.6655 13.7489 13.7542 13.9129 13.9403 14.0119 14.0145 14.1348 14.1670 14.1712 14.1860 14.3844 14.3911 14.8370 14.8614 14.8783 14.9142 14.9814 15.0097 15.2783 15.3111 15.3323 15.3549 15.7554 15.8047 15.9634 15.9657 15.9729 16.0176 16.1288 16.1328 16.4301 16.4404 16.4921 16.5121 16.5683 16.5735 16.5806 16.6200 16.6496 16.6542 16.7591 16.7620 16.8038 16.8117 16.9078 16.9289 16.9480 16.9842 17.1734 17.1814 17.2292 17.2378 17.3058 17.3190 17.5664 17.5790 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9993 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 13406 PWs) bands (ev): -39.7426 -39.7426 -39.7426 -39.7426 -39.7043 -39.7043 -39.7043 -39.7043 -39.6785 -39.6785 -39.6785 -39.6785 -39.6525 -39.6525 -39.6525 -39.6525 -39.6235 -39.6235 -39.6235 -39.6235 -39.6163 -39.6163 -39.6163 -39.6163 -17.4243 -17.4243 -17.4152 -17.4152 -17.4040 -17.4040 -17.3922 -17.3922 -17.3504 -17.3504 -17.3386 -17.3386 -17.2997 -17.2997 -17.2924 -17.2924 -17.2385 -17.2385 -17.2287 -17.2287 -17.1411 -17.1411 -17.1377 -17.1377 -15.5449 -15.5449 -15.4796 -15.4796 -15.4396 -15.4396 -15.4256 -15.4256 -15.4172 -15.4172 -15.3851 -15.3851 -15.3373 -15.3373 -15.3260 -15.3260 -15.3014 -15.3014 -15.2482 -15.2482 -15.2112 -15.2112 -15.1872 -15.1872 -15.1748 -15.1748 -15.1494 -15.1494 -15.1004 -15.1004 -15.0866 -15.0866 -15.0671 -15.0671 -15.0050 -15.0050 -14.9855 -14.9855 -14.9685 -14.9685 -14.8984 -14.8984 -14.8767 -14.8767 -14.8534 -14.8534 -14.8047 -14.8047 3.8725 3.8725 3.8776 3.8776 4.6682 4.6682 4.6834 4.6834 7.2246 7.2246 7.2270 7.2270 8.0660 8.0660 8.0735 8.0735 9.0178 9.0178 9.0288 9.0288 9.6620 9.6620 9.6727 9.6727 9.9618 9.9618 9.9752 9.9752 10.4082 10.4082 10.4215 10.4215 10.6933 10.6933 10.7005 10.7005 10.9471 10.9471 10.9691 10.9691 11.3661 11.3661 11.4050 11.4050 11.7444 11.7444 11.7741 11.7741 11.9573 11.9573 11.9665 11.9665 12.2120 12.2120 12.2150 12.2150 12.4678 12.4678 12.4824 12.4824 12.6731 12.6731 12.6768 12.6768 12.9853 12.9853 13.0002 13.0002 13.1235 13.1235 13.1351 13.1351 13.3041 13.3041 13.3128 13.3128 13.4607 13.4607 13.4684 13.4684 13.5615 13.5615 13.5769 13.5769 13.8627 13.8627 13.8802 13.8802 14.0738 14.0738 14.0829 14.0829 14.2028 14.2028 14.2274 14.2274 14.7239 14.7239 14.7590 14.7590 15.1939 15.1939 15.2284 15.2284 15.7624 15.7624 15.7911 15.7911 15.9672 15.9672 15.9967 15.9967 16.3409 16.3409 16.3566 16.3566 16.4311 16.4311 16.4485 16.4485 16.6695 16.6695 16.6866 16.6866 16.8039 16.8039 16.8170 16.8170 17.0304 17.0304 17.0464 17.0464 17.1625 17.1625 17.2044 17.2044 17.4213 17.4213 17.4367 17.4367 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0001 0.0001 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 13412 PWs) bands (ev): -39.7357 -39.7357 -39.7357 -39.7357 -39.7135 -39.7135 -39.7135 -39.7135 -39.6763 -39.6763 -39.6763 -39.6763 -39.6564 -39.6564 -39.6564 -39.6564 -39.6189 -39.6189 -39.6189 -39.6189 -39.6170 -39.6170 -39.6170 -39.6170 -17.4229 -17.4229 -17.4197 -17.4197 -17.4110 -17.4110 -17.3991 -17.3991 -17.3393 -17.3393 -17.3337 -17.3337 -17.3020 -17.3020 -17.2950 -17.2950 -17.2183 -17.2183 -17.2040 -17.2040 -17.1612 -17.1612 -17.1571 -17.1571 -15.5526 -15.5526 -15.4772 -15.4772 -15.4325 -15.4325 -15.4256 -15.4256 -15.3947 -15.3947 -15.3936 -15.3936 -15.3465 -15.3465 -15.3311 -15.3311 -15.3015 -15.3015 -15.2299 -15.2299 -15.2295 -15.2295 -15.1824 -15.1824 -15.1595 -15.1595 -15.1365 -15.1365 -15.1205 -15.1205 -15.0949 -15.0949 -15.0801 -15.0801 -15.0026 -15.0026 -14.9723 -14.9723 -14.9669 -14.9669 -14.8984 -14.8984 -14.8941 -14.8941 -14.8531 -14.8531 -14.7979 -14.7979 4.0100 4.0100 4.0128 4.0128 4.5116 4.5116 4.5152 4.5152 7.3906 7.3906 7.3948 7.3948 7.8506 7.8506 7.8580 7.8580 9.0831 9.0831 9.0842 9.0842 9.7834 9.7834 9.7896 9.7896 10.0981 10.0981 10.1089 10.1089 10.4123 10.4123 10.4139 10.4139 10.4299 10.4299 10.4324 10.4324 10.8495 10.8495 10.8649 10.8649 11.3576 11.3576 11.3706 11.3706 11.4185 11.4185 11.4241 11.4241 12.0972 12.0972 12.1061 12.1061 12.1521 12.1521 12.1582 12.1582 12.6946 12.6946 12.7021 12.7021 12.7710 12.7710 12.7715 12.7715 13.1686 13.1686 13.1754 13.1754 13.1830 13.1830 13.1963 13.1963 13.3524 13.3524 13.3549 13.3549 13.4237 13.4237 13.4257 13.4257 13.5883 13.5883 13.5902 13.5902 13.6773 13.6773 13.6871 13.6871 13.9446 13.9446 13.9502 13.9502 14.1238 14.1238 14.1272 14.1272 15.1358 15.1358 15.1506 15.1506 15.1638 15.1638 15.1731 15.1731 15.8376 15.8376 15.8839 15.8839 15.9082 15.9082 15.9143 15.9143 16.2947 16.2947 16.3241 16.3241 16.3691 16.3691 16.3943 16.3943 16.8048 16.8048 16.8104 16.8104 16.9471 16.9471 16.9611 16.9611 16.9935 16.9935 17.0120 17.0120 17.1509 17.1509 17.1538 17.1538 17.4319 17.4319 17.4755 17.4756 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1121 0.1121 0.0409 0.0409 0.0158 0.0158 0.0081 0.0081 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 13416 PWs) bands (ev): -39.7244 -39.7244 -39.7244 -39.7244 -39.7244 -39.7244 -39.7244 -39.7244 -39.6689 -39.6689 -39.6689 -39.6689 -39.6689 -39.6689 -39.6689 -39.6689 -39.6156 -39.6156 -39.6156 -39.6156 -39.6156 -39.6156 -39.6156 -39.6156 -17.4237 -17.4237 -17.4237 -17.4237 -17.4237 -17.4237 -17.4036 -17.4036 -17.3129 -17.3129 -17.3129 -17.3129 -17.3129 -17.3129 -17.2916 -17.2916 -17.2108 -17.2108 -17.1828 -17.1828 -17.1828 -17.1828 -17.1828 -17.1828 -15.5676 -15.5676 -15.4400 -15.4400 -15.4400 -15.4400 -15.4400 -15.4400 -15.3851 -15.3851 -15.3851 -15.3851 -15.3851 -15.3851 -15.3018 -15.3018 -15.2564 -15.2564 -15.2564 -15.2564 -15.2564 -15.2564 -15.1632 -15.1632 -15.1365 -15.1365 -15.1210 -15.1210 -15.1210 -15.1210 -15.1210 -15.1210 -15.1173 -15.1173 -14.9811 -14.9811 -14.9811 -14.9811 -14.9811 -14.9811 -14.8814 -14.8814 -14.8814 -14.8814 -14.8814 -14.8814 -14.7925 -14.7925 4.2560 4.2560 4.2560 4.2560 4.2560 4.2560 4.2649 4.2649 7.6218 7.6218 7.6218 7.6218 7.6218 7.6218 7.6365 7.6365 9.3611 9.3611 9.3614 9.3614 9.3614 9.3614 9.3614 9.3614 10.2709 10.2709 10.2847 10.2847 10.2847 10.2847 10.2847 10.2847 10.7033 10.7033 10.7485 10.7485 10.7485 10.7485 10.7485 10.7485 11.1750 11.1750 11.1750 11.1750 11.1750 11.1750 11.2032 11.2032 12.0862 12.0862 12.0875 12.0875 12.0875 12.0875 12.0875 12.0875 12.9667 12.9667 12.9961 12.9961 12.9961 12.9961 12.9961 12.9961 13.2487 13.2487 13.2487 13.2487 13.2487 13.2487 13.2782 13.2782 13.3624 13.3624 13.3624 13.3624 13.3624 13.3624 13.3882 13.3882 13.4540 13.4540 13.4540 13.4540 13.4540 13.4540 13.4694 13.4694 14.0805 14.0805 14.0805 14.0805 14.0805 14.0805 14.0890 14.0890 15.4101 15.4101 15.4697 15.4697 15.4697 15.4697 15.4697 15.4697 15.5639 15.5639 15.5988 15.5988 15.5988 15.5988 15.5988 15.5988 16.4318 16.4318 16.4318 16.4318 16.4318 16.4318 16.4619 16.4619 16.8310 16.8310 16.8310 16.8310 16.8310 16.8310 16.8385 16.8385 17.1049 17.1049 17.1049 17.1049 17.1049 17.1049 17.1677 17.1677 17.8980 17.8980 17.9976 17.9979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 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 0.0000 0.0000 the Fermi energy is 15.1076 ev ! total energy = -1507.50396338 Ry Harris-Foulkes estimate = -1507.50396338 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -409.55062454 Ry hartree contribution = 300.30395521 Ry xc contribution = -262.95984856 Ry ewald contribution = -1135.29714852 Ry smearing contrib. (-TS) = -0.00029697 Ry convergence has been achieved in 9 iterations Writing output data file Nb3Al2C.save init_run : 14.52s CPU 10.74s WALL ( 1 calls) electrons : 268.69s CPU 205.44s WALL ( 1 calls) Called by init_run: wfcinit : 12.42s CPU 9.47s WALL ( 1 calls) potinit : 0.22s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 207.46s CPU 172.30s WALL ( 9 calls) sum_band : 50.89s CPU 26.87s WALL ( 9 calls) v_of_rho : 0.26s CPU 0.14s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.25s CPU 0.13s WALL ( 10 calls) newd : 10.55s CPU 6.31s WALL ( 10 calls) mix_rho : 0.18s CPU 0.10s WALL ( 9 calls) Called by c_bands: init_us_2 : 1.00s CPU 0.56s WALL ( 190 calls) cegterg : 193.32s CPU 164.94s WALL ( 90 calls) Called by sum_band: sum_band:bec : 8.24s CPU 4.17s WALL ( 90 calls) addusdens : 4.64s CPU 3.08s WALL ( 9 calls) Called by *egterg: h_psi : 110.64s CPU 79.90s WALL ( 415 calls) s_psi : 21.36s CPU 21.42s WALL ( 415 calls) g_psi : 0.16s CPU 0.20s WALL ( 315 calls) cdiaghg : 45.42s CPU 46.14s WALL ( 405 calls) cegterg:over : 9.27s CPU 9.23s WALL ( 315 calls) cegterg:upda : 6.94s CPU 7.04s WALL ( 315 calls) cegterg:last : 3.02s CPU 3.06s WALL ( 90 calls) cdiaghg:chol : 3.05s CPU 3.13s WALL ( 405 calls) cdiaghg:inve : 2.29s CPU 2.32s WALL ( 405 calls) cdiaghg:para : 4.51s CPU 4.55s WALL ( 810 calls) Called by h_psi: h_psi:vloc : 78.10s CPU 48.45s WALL ( 415 calls) h_psi:vnl : 31.73s CPU 30.86s WALL ( 415 calls) add_vuspsi : 15.86s CPU 15.94s WALL ( 415 calls) General routines calbec : 29.92s CPU 22.07s WALL ( 505 calls) fft : 0.96s CPU 0.51s WALL ( 294 calls) ffts : 0.08s CPU 0.04s WALL ( 76 calls) fftw : 91.77s CPU 54.27s WALL ( 283668 calls) interpolate : 0.19s CPU 0.11s WALL ( 76 calls) Parallel routines fft_scatter : 35.21s CPU 23.78s WALL ( 284038 calls) PWSCF : 4m50.16s CPU 3m45.50s WALL This run was terminated on: 0:30:47 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=