Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:22: 9 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 111 69 19 5317 2597 387 Max 113 70 20 5319 2622 390 Sum 4009 2501 697 191471 93981 13997 bravais-lattice index = 14 lattice parameter (alat) = 12.5364 a.u. unit-cell volume = 1970.2571 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 268.00 number of Kohn-Sham states= 322 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 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)= 12.536442 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 Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Mo 14.00 95.94000 Mo( 1.00) Ni 10.00 58.69340 Ni( 1.00) N 5.00 14.00670 N( 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: 191471 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 93981 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.28 Mb ( 668, 322) NL pseudopotentials 3.75 Mb ( 334, 736) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.04 Mb ( 5319) G-vector shells 0.01 Mb ( 905) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 13.13 Mb ( 668, 1288) Each subspace H/S matrix 1.58 Mb ( 322, 322) Each matrix 7.23 Mb ( 736, 2, 322) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 267.98720, renormalised to 268.00000 Starting wfc are 416 randomized atomic wfcs total cpu time spent up to now is 13.2 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 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 39.7 secs total energy = -2558.05316520 Ry Harris-Foulkes estimate = -2562.43593102 Ry estimated scf accuracy < 5.25843073 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 5.9 total cpu time spent up to now is 117.1 secs total energy = -2538.26586918 Ry Harris-Foulkes estimate = -2587.31746063 Ry estimated scf accuracy < 431.92156940 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 4.0 total cpu time spent up to now is 167.6 secs total energy = -2560.79180457 Ry Harris-Foulkes estimate = -2562.90509454 Ry estimated scf accuracy < 8.91906460 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 3.0 total cpu time spent up to now is 193.5 secs total energy = -2561.61715072 Ry Harris-Foulkes estimate = -2561.69616501 Ry estimated scf accuracy < 0.76681841 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-04, avg # of iterations = 1.1 total cpu time spent up to now is 214.0 secs total energy = -2561.61792378 Ry Harris-Foulkes estimate = -2561.64248434 Ry estimated scf accuracy < 0.17055408 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-05, avg # of iterations = 4.2 total cpu time spent up to now is 241.8 secs total energy = -2561.63433885 Ry Harris-Foulkes estimate = -2561.63474476 Ry estimated scf accuracy < 0.00151422 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-07, avg # of iterations = 6.1 total cpu time spent up to now is 317.6 secs total energy = -2561.63627344 Ry Harris-Foulkes estimate = -2561.63678151 Ry estimated scf accuracy < 0.00232744 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-07, avg # of iterations = 2.0 total cpu time spent up to now is 341.0 secs total energy = -2561.63635401 Ry Harris-Foulkes estimate = -2561.63642673 Ry estimated scf accuracy < 0.00020771 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-08, avg # of iterations = 3.0 total cpu time spent up to now is 370.2 secs total energy = -2561.63639706 Ry Harris-Foulkes estimate = -2561.63640746 Ry estimated scf accuracy < 0.00003260 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 2.3 total cpu time spent up to now is 394.5 secs total energy = -2561.63639972 Ry Harris-Foulkes estimate = -2561.63640076 Ry estimated scf accuracy < 0.00000309 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 3.6 total cpu time spent up to now is 425.7 secs total energy = -2561.63640050 Ry Harris-Foulkes estimate = -2561.63640054 Ry estimated scf accuracy < 0.00000029 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 2.1 total cpu time spent up to now is 449.5 secs total energy = -2561.63640052 Ry Harris-Foulkes estimate = -2561.63640052 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-12, avg # of iterations = 4.1 total cpu time spent up to now is 489.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11753 PWs) bands (ev): -42.4768 -42.4768 -42.3575 -42.3575 -42.3575 -42.3575 -42.3575 -42.3575 -42.3554 -42.3554 -42.3554 -42.3554 -42.3554 -42.3554 -42.2866 -42.2866 -42.2866 -42.2866 -42.2866 -42.2866 -42.2688 -42.2688 -42.2688 -42.2688 -18.3853 -18.3853 -18.3853 -18.3853 -18.3802 -18.3802 -18.3242 -18.3242 -18.3242 -18.3242 -18.2342 -18.2342 -18.2089 -18.2089 -18.2089 -18.2089 -18.1684 -18.1684 -18.1431 -18.1431 -18.1431 -18.1431 -17.8998 -17.8998 -16.1967 -16.1967 -16.1771 -16.1771 -16.0483 -16.0483 -16.0483 -16.0483 -15.9961 -15.9961 -15.8655 -15.8655 -15.8655 -15.8655 -15.8575 -15.8575 -15.7505 -15.7505 -15.7384 -15.7384 -15.7384 -15.7384 -15.7249 -15.7249 -15.6584 -15.6584 -15.6584 -15.6584 -15.5363 -15.5363 -15.5363 -15.5363 -15.5070 -15.5070 -15.5070 -15.5070 -15.5030 -15.5030 -15.4038 -15.4038 -15.3681 -15.3681 -15.3681 -15.3681 -15.2961 -15.2961 -15.2961 -15.2961 1.5177 1.5177 2.9607 2.9607 2.9607 2.9607 2.9847 2.9847 10.9171 10.9171 10.9408 10.9408 10.9408 10.9408 11.4057 11.4057 11.7172 11.7172 11.7172 11.7172 11.9370 11.9370 11.9370 11.9370 11.9406 11.9406 13.0283 13.0283 13.0283 13.0283 13.0955 13.0955 14.4165 14.4165 14.4165 14.4165 14.4550 14.4550 14.4952 14.4952 14.6413 14.6413 14.6413 14.6413 14.6633 14.6633 15.0393 15.0393 15.0393 15.0393 15.0461 15.0461 15.0798 15.0798 15.0798 15.0798 15.0973 15.0973 15.3980 15.3980 15.4121 15.4121 15.4121 15.4121 15.5096 15.5096 15.5668 15.5668 15.5668 15.5668 15.6814 15.6814 15.6814 15.6814 15.7093 15.7093 15.8092 15.8092 15.9795 15.9795 15.9795 15.9795 16.0804 16.0804 16.0906 16.0906 16.0906 16.0906 16.2702 16.2702 16.2702 16.2702 16.3132 16.3132 16.3257 16.3257 16.3257 16.3257 16.6718 16.6718 16.6718 16.6718 16.6846 16.6846 16.7102 16.7102 16.7580 16.7580 16.7580 16.7580 16.8024 16.8024 16.9288 16.9288 16.9288 16.9288 17.0089 17.0089 17.0089 17.0089 17.0671 17.0671 17.2408 17.2408 17.2408 17.2408 17.2794 17.2794 17.3975 17.3975 17.3975 17.3975 17.5296 17.5296 17.7121 17.7121 17.8368 17.8368 17.8368 17.8368 17.8528 17.8528 17.8601 17.8601 17.8601 17.8601 18.1230 18.1230 18.1230 18.1230 18.1266 18.1266 18.2584 18.2584 18.2584 18.2584 18.2913 18.2913 18.5078 18.5078 18.5078 18.5078 18.5102 18.5102 18.5247 18.5247 18.5396 18.5396 18.5396 18.5396 19.0792 19.0792 19.1039 19.1039 19.1039 19.1039 19.2154 19.2154 19.7891 19.7891 19.7891 19.7891 19.8287 19.8287 19.8287 19.8287 19.8571 19.8571 19.9961 19.9961 20.0589 20.0589 20.0589 20.0589 20.1473 20.1473 20.1559 20.1559 20.1559 20.1559 20.3854 20.3854 20.3854 20.3854 20.4023 20.4023 20.4575 20.4575 20.4575 20.4575 20.8300 20.8300 20.8316 20.8316 20.8316 20.8316 21.4110 21.4110 21.4385 21.4385 21.4385 21.4385 22.0636 22.0636 22.1393 22.1393 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 11716 PWs) bands (ev): -42.4664 -42.4664 -42.3981 -42.3981 -42.3646 -42.3646 -42.3602 -42.3602 -42.3503 -42.3503 -42.3414 -42.3414 -42.3276 -42.3276 -42.2971 -42.2971 -42.2947 -42.2947 -42.2741 -42.2741 -42.2694 -42.2694 -42.2678 -42.2678 -18.4127 -18.4048 -18.3996 -18.3750 -18.3689 -18.3492 -18.3428 -18.3313 -18.3016 -18.2896 -18.2690 -18.2690 -18.2249 -18.2118 -18.1933 -18.1888 -18.1797 -18.1723 -18.1703 -18.1521 -18.0787 -18.0780 -17.9239 -17.9228 -16.2206 -16.1855 -16.1475 -16.1282 -16.0581 -16.0553 -16.0505 -16.0457 -16.0263 -15.9570 -15.9111 -15.8949 -15.8941 -15.8415 -15.8336 -15.8015 -15.7986 -15.7892 -15.7818 -15.7544 -15.7299 -15.7133 -15.7085 -15.6927 -15.6701 -15.6620 -15.6309 -15.6277 -15.6073 -15.5905 -15.5649 -15.5505 -15.5254 -15.5057 -15.4644 -15.4585 -15.4404 -15.4308 -15.4192 -15.4122 -15.4009 -15.3886 -15.3610 -15.3274 -15.3162 -15.3120 -15.3105 -15.2957 1.6710 1.6713 2.5687 2.5754 3.0084 3.0250 3.1276 3.1533 10.5616 10.5735 10.7031 10.7174 11.4448 11.4555 11.5571 11.5642 11.6193 11.6195 11.8423 11.8765 12.0923 12.1224 12.1465 12.1654 12.1942 12.1994 12.8827 12.9090 13.0085 13.0122 13.0199 13.0824 13.7799 13.8052 14.0271 14.0298 14.2498 14.2518 14.2533 14.2782 14.3373 14.3494 14.4683 14.4735 14.9538 14.9584 15.0231 15.0231 15.0647 15.0696 15.0813 15.0848 15.0895 15.0971 15.2365 15.2412 15.2898 15.2952 15.3349 15.3409 15.4087 15.4236 15.4715 15.4721 15.4972 15.4983 15.6297 15.6388 15.6408 15.6487 15.7421 15.7431 15.8198 15.8289 15.8797 15.9018 15.9708 15.9736 15.9756 15.9805 16.0551 16.0635 16.1063 16.1101 16.1241 16.1310 16.2035 16.2193 16.2607 16.2659 16.3084 16.3096 16.3216 16.3279 16.3423 16.3520 16.3540 16.3598 16.5073 16.5114 16.5723 16.5816 16.5887 16.5906 16.6286 16.6314 16.7140 16.7451 16.7614 16.7865 16.7938 16.8008 16.8283 16.8620 16.9147 16.9665 17.1305 17.1592 17.1682 17.1802 17.1828 17.2033 17.2541 17.2736 17.2918 17.2984 17.3355 17.3680 17.3688 17.3793 17.4684 17.4870 17.5023 17.5135 17.5371 17.5726 17.7753 17.8033 17.8348 17.8414 17.8597 17.8792 17.8829 17.8862 17.8952 17.9182 18.0234 18.0456 18.0745 18.0779 18.0882 18.1260 18.1351 18.1446 18.1727 18.2181 18.2622 18.2755 18.3402 18.3533 18.3639 18.3773 18.4302 18.4632 18.5302 18.5610 18.6575 18.6822 18.7813 18.7849 18.8598 18.9312 19.1344 19.1656 19.1661 19.2005 19.2764 19.2890 19.3657 19.3745 19.3961 19.4096 19.6704 19.6778 19.6935 19.6955 19.9178 19.9330 19.9453 19.9591 19.9694 20.0019 20.1620 20.1745 20.1990 20.2081 20.3593 20.3667 20.4121 20.4302 20.4490 20.4602 20.4654 20.4859 20.5625 20.5795 20.5941 20.6012 20.6305 20.6585 20.9203 20.9302 20.9303 20.9864 21.0023 21.0033 21.1466 21.1729 21.3091 21.3368 21.4433 21.4749 21.8303 21.8547 22.0764 22.0780 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9695 0.1431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11684 PWs) bands (ev): -42.4381 -42.4381 -42.4381 -42.4381 -42.3644 -42.3644 -42.3644 -42.3644 -42.3376 -42.3376 -42.3376 -42.3376 -42.3176 -42.3176 -42.3176 -42.3176 -42.2796 -42.2796 -42.2796 -42.2796 -42.2680 -42.2680 -42.2680 -42.2680 -18.4101 -18.4101 -18.4057 -18.4057 -18.3647 -18.3647 -18.3145 -18.3145 -18.2953 -18.2953 -18.2499 -18.2499 -18.2426 -18.2426 -18.1965 -18.1965 -18.1898 -18.1898 -18.1572 -18.1572 -17.9901 -17.9901 -17.9883 -17.9883 -16.2045 -16.2045 -16.0925 -16.0925 -16.0695 -16.0695 -16.0596 -16.0596 -15.9775 -15.9775 -15.9403 -15.9403 -15.8677 -15.8677 -15.8204 -15.8204 -15.7799 -15.7799 -15.7650 -15.7650 -15.7408 -15.7408 -15.7196 -15.7196 -15.6588 -15.6588 -15.6229 -15.6229 -15.5831 -15.5831 -15.5819 -15.5819 -15.4904 -15.4904 -15.4586 -15.4586 -15.4327 -15.4327 -15.4248 -15.4248 -15.3664 -15.3664 -15.3582 -15.3582 -15.3243 -15.3243 -15.3080 -15.3080 2.0735 2.0735 2.0755 2.0755 3.1007 3.1007 3.1276 3.1276 10.5097 10.5097 10.5198 10.5198 11.4677 11.4677 11.4759 11.4759 12.0942 12.0942 12.0981 12.0981 12.2898 12.2898 12.3064 12.3064 12.6883 12.6883 12.7245 12.7245 12.9930 12.9930 13.0070 13.0070 13.2224 13.2224 13.2630 13.2630 14.1476 14.1476 14.1615 14.1615 14.2229 14.2229 14.2354 14.2354 15.0110 15.0110 15.0170 15.0170 15.1679 15.1679 15.1701 15.1701 15.2485 15.2485 15.2585 15.2585 15.3848 15.3848 15.3890 15.3890 15.4077 15.4077 15.4113 15.4113 15.5955 15.5955 15.6054 15.6054 15.7609 15.7609 15.7795 15.7795 15.9912 15.9912 15.9916 15.9916 16.0575 16.0575 16.0955 16.0955 16.1271 16.1271 16.1365 16.1365 16.1996 16.1996 16.2008 16.2008 16.2173 16.2173 16.2356 16.2356 16.3233 16.3233 16.3469 16.3469 16.4210 16.4210 16.4228 16.4228 16.4240 16.4240 16.4475 16.4475 16.7721 16.7721 16.7962 16.7962 16.8027 16.8027 16.8043 16.8043 16.8053 16.8053 16.8707 16.8707 17.1001 17.1001 17.1522 17.1522 17.1880 17.1880 17.2011 17.2011 17.4018 17.4018 17.4869 17.4869 17.5144 17.5144 17.5163 17.5163 17.5853 17.5853 17.6706 17.6706 17.7192 17.7192 17.7338 17.7338 17.8346 17.8346 17.8458 17.8458 17.8888 17.8888 17.8931 17.8931 17.9860 17.9860 18.0390 18.0390 18.0400 18.0400 18.0636 18.0636 18.3425 18.3425 18.3519 18.3519 18.5121 18.5121 18.5287 18.5287 18.6774 18.6774 18.6895 18.6895 18.7665 18.7665 18.7869 18.7869 18.9832 18.9832 19.0075 19.0075 19.1612 19.1612 19.2149 19.2149 19.5560 19.5560 19.5832 19.5832 19.7208 19.7208 19.7616 19.7616 19.9427 19.9427 19.9713 19.9713 20.3052 20.3052 20.3355 20.3355 20.4557 20.4557 20.4894 20.4894 20.5026 20.5026 20.5636 20.5636 20.5701 20.5701 20.5980 20.5980 20.9152 20.9152 20.9322 20.9322 20.9841 20.9841 20.9881 20.9881 21.2546 21.2546 21.2682 21.2682 21.3074 21.3074 21.3262 21.3262 22.2046 22.2046 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0036 0.0036 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11722 PWs) bands (ev): -42.4571 -42.4571 -42.4009 -42.4009 -42.3844 -42.3844 -42.3657 -42.3657 -42.3477 -42.3477 -42.3274 -42.3274 -42.3267 -42.3267 -42.2977 -42.2977 -42.2946 -42.2946 -42.2751 -42.2751 -42.2682 -42.2682 -42.2664 -42.2664 -18.4251 -18.4110 -18.4014 -18.3761 -18.3619 -18.3574 -18.3396 -18.3222 -18.3078 -18.2911 -18.2687 -18.2624 -18.2433 -18.2176 -18.2122 -18.2017 -18.1715 -18.1544 -18.1275 -18.1195 -18.0787 -18.0684 -17.9465 -17.9453 -16.2177 -16.1736 -16.1555 -16.0971 -16.0795 -16.0439 -16.0416 -16.0324 -16.0270 -15.9421 -15.9281 -15.9121 -15.8954 -15.8610 -15.8185 -15.8099 -15.7955 -15.7915 -15.7718 -15.7699 -15.7429 -15.7337 -15.7226 -15.7163 -15.6626 -15.6481 -15.6288 -15.6172 -15.5969 -15.5862 -15.5567 -15.5448 -15.5135 -15.4977 -15.4636 -15.4616 -15.4564 -15.4557 -15.4267 -15.3903 -15.3777 -15.3743 -15.3571 -15.3543 -15.3303 -15.3181 -15.3070 -15.2900 1.8076 1.8078 2.4882 2.4976 2.9331 2.9340 3.1264 3.1396 10.5472 10.5503 10.9250 10.9257 11.3873 11.4044 11.6014 11.6162 11.6897 11.6988 11.8169 11.8170 11.8983 11.9223 12.4098 12.4167 12.5563 12.5578 12.8130 12.8161 12.8653 12.9129 13.0817 13.1154 13.6062 13.6065 13.7647 13.7657 13.9433 13.9677 14.1403 14.1444 14.2221 14.2359 14.3422 14.3454 14.8421 14.8496 14.8784 14.8796 15.0230 15.0249 15.1295 15.1358 15.1698 15.1739 15.2330 15.2371 15.3193 15.3237 15.3767 15.3770 15.4781 15.4837 15.5161 15.5234 15.5566 15.5611 15.6721 15.6827 15.7385 15.7388 15.7593 15.7639 15.8415 15.8491 15.9528 15.9547 15.9638 15.9674 16.0388 16.0500 16.0825 16.0878 16.1053 16.1261 16.1986 16.2015 16.2361 16.2472 16.2812 16.2910 16.3151 16.3192 16.3498 16.3505 16.3902 16.4115 16.4256 16.4389 16.5109 16.5168 16.5262 16.5337 16.6956 16.7224 16.7303 16.7346 16.7391 16.7550 16.7588 16.7796 16.7888 16.7918 16.8678 16.8763 16.9823 17.0002 17.0380 17.0469 17.0826 17.1112 17.1933 17.2094 17.2585 17.3153 17.3162 17.3281 17.3388 17.3666 17.4000 17.4531 17.4691 17.4738 17.5277 17.5429 17.5741 17.5899 17.7118 17.7232 17.8100 17.8164 17.8600 17.8648 17.9035 17.9148 17.9256 17.9512 17.9996 18.0101 18.0215 18.0276 18.0729 18.0946 18.1144 18.1370 18.1736 18.1882 18.2587 18.2589 18.2947 18.3113 18.3262 18.3397 18.4249 18.4264 18.5264 18.5402 18.5953 18.6000 18.7621 18.8084 18.9140 18.9368 18.9521 19.0024 19.0700 19.0773 19.2800 19.3019 19.4800 19.4833 19.5864 19.6033 19.6171 19.6171 19.6811 19.6985 19.7384 19.7455 19.9875 19.9903 20.1689 20.1712 20.1862 20.2079 20.2099 20.2275 20.2278 20.2375 20.3270 20.3604 20.4605 20.4725 20.5246 20.5600 20.6018 20.6115 20.7206 20.7373 20.8187 20.8374 20.9014 20.9289 20.9355 20.9525 20.9989 21.0024 21.1301 21.1315 21.3702 21.4030 21.4762 21.4915 21.8419 21.8435 21.9218 21.9316 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.3722 0.0999 0.0348 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11774 PWs) bands (ev): -42.4316 -42.4316 -42.4316 -42.4316 -42.3784 -42.3784 -42.3784 -42.3784 -42.3372 -42.3372 -42.3372 -42.3372 -42.3127 -42.3127 -42.3127 -42.3127 -42.2794 -42.2794 -42.2794 -42.2794 -42.2675 -42.2675 -42.2675 -42.2675 -18.4198 -18.4198 -18.4035 -18.4035 -18.3576 -18.3576 -18.3327 -18.3327 -18.2881 -18.2881 -18.2583 -18.2583 -18.2401 -18.2401 -18.2186 -18.2186 -18.1439 -18.1439 -18.1303 -18.1303 -18.0090 -18.0090 -18.0046 -18.0046 -16.1949 -16.1949 -16.1257 -16.1257 -16.0547 -16.0547 -16.0249 -16.0249 -15.9760 -15.9760 -15.9290 -15.9290 -15.8730 -15.8730 -15.8490 -15.8490 -15.7963 -15.7963 -15.7751 -15.7751 -15.7407 -15.7407 -15.6999 -15.6999 -15.6699 -15.6699 -15.6383 -15.6383 -15.5587 -15.5587 -15.5346 -15.5346 -15.5109 -15.5109 -15.4902 -15.4902 -15.4356 -15.4356 -15.4179 -15.4179 -15.3804 -15.3804 -15.3468 -15.3468 -15.3218 -15.3218 -15.3051 -15.3051 2.1503 2.1503 2.1557 2.1557 3.0036 3.0036 3.0248 3.0248 10.7438 10.7438 10.7587 10.7587 11.5054 11.5054 11.5132 11.5132 11.9759 11.9759 11.9920 11.9920 12.1219 12.1219 12.1493 12.1493 12.6755 12.6755 12.6950 12.6950 13.0540 13.0540 13.0757 13.0757 13.3480 13.3480 13.3840 13.3840 13.9054 13.9054 13.9180 13.9180 14.1827 14.1827 14.1903 14.1903 14.7550 14.7550 14.7573 14.7573 15.1307 15.1307 15.1350 15.1350 15.2774 15.2774 15.2861 15.2861 15.3736 15.3736 15.3772 15.3772 15.4728 15.4728 15.4758 15.4758 15.6159 15.6159 15.6230 15.6230 15.7881 15.7881 15.7918 15.7918 15.9082 15.9082 15.9087 15.9087 16.0489 16.0489 16.0615 16.0615 16.1379 16.1379 16.1541 16.1541 16.2701 16.2701 16.2869 16.2869 16.3164 16.3164 16.3234 16.3234 16.3692 16.3692 16.3826 16.3826 16.5373 16.5373 16.5583 16.5583 16.5792 16.5792 16.5972 16.5972 16.6909 16.6909 16.7243 16.7243 16.8343 16.8343 16.8598 16.8598 16.8898 16.8898 16.9112 16.9112 17.1519 17.1519 17.1852 17.1852 17.2132 17.2132 17.2469 17.2469 17.3294 17.3294 17.3764 17.3764 17.4252 17.4252 17.4692 17.4692 17.5810 17.5810 17.5934 17.5934 17.6884 17.6884 17.7258 17.7258 17.8402 17.8402 17.8802 17.8802 17.9601 17.9601 17.9917 17.9917 17.9993 17.9993 18.0214 18.0214 18.1056 18.1056 18.1330 18.1330 18.2653 18.2653 18.3018 18.3018 18.4057 18.4057 18.4282 18.4282 18.5901 18.5901 18.6087 18.6087 18.7298 18.7298 18.7521 18.7521 18.9999 18.9999 19.0258 19.0258 19.3284 19.3284 19.3397 19.3397 19.5999 19.5999 19.6218 19.6218 19.7619 19.7619 19.7879 19.7879 19.9527 19.9527 19.9729 19.9729 20.3206 20.3206 20.3458 20.3458 20.3976 20.3976 20.4100 20.4100 20.4839 20.4839 20.5121 20.5121 20.5713 20.5713 20.6318 20.6318 20.8313 20.8313 20.8698 20.8698 20.9522 20.9522 20.9679 20.9679 21.2812 21.2812 21.2925 21.2925 21.5162 21.5162 21.5447 21.5447 22.1328 22.1328 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11808 PWs) bands (ev): -42.4201 -42.4201 -42.4201 -42.4201 -42.3956 -42.3956 -42.3956 -42.3956 -42.3345 -42.3345 -42.3345 -42.3345 -42.3134 -42.3134 -42.3134 -42.3134 -42.2742 -42.2742 -42.2742 -42.2742 -42.2696 -42.2696 -42.2696 -42.2696 -18.4156 -18.4156 -18.4156 -18.4156 -18.3484 -18.3484 -18.3484 -18.3484 -18.2729 -18.2729 -18.2729 -18.2729 -18.2339 -18.2339 -18.2339 -18.2339 -18.0979 -18.0979 -18.0979 -18.0979 -18.0352 -18.0352 -18.0352 -18.0352 -16.1665 -16.1665 -16.1665 -16.1665 -16.0247 -16.0247 -16.0247 -16.0247 -15.9297 -15.9297 -15.9297 -15.9297 -15.8946 -15.8946 -15.8946 -15.8946 -15.7956 -15.7956 -15.7956 -15.7956 -15.7125 -15.7125 -15.7125 -15.7125 -15.6375 -15.6375 -15.6375 -15.6375 -15.5820 -15.5820 -15.5820 -15.5820 -15.4670 -15.4670 -15.4670 -15.4670 -15.4250 -15.4250 -15.4250 -15.4250 -15.3873 -15.3873 -15.3873 -15.3873 -15.3031 -15.3031 -15.3031 -15.3031 2.2541 2.2541 2.2541 2.2541 2.8919 2.8919 2.8919 2.8919 11.2162 11.2162 11.2162 11.2162 11.5327 11.5327 11.5327 11.5327 11.5678 11.5678 11.5678 11.5678 11.9665 11.9665 11.9665 11.9665 12.8613 12.8613 12.8613 12.8613 13.3150 13.3150 13.3150 13.3150 13.4040 13.4040 13.4040 13.4040 13.4468 13.4468 13.4468 13.4468 14.1781 14.1781 14.1781 14.1781 14.5687 14.5687 14.5687 14.5687 15.0527 15.0527 15.0527 15.0527 15.3566 15.3566 15.3566 15.3566 15.4079 15.4079 15.4079 15.4079 15.4955 15.4955 15.4955 15.4955 15.5036 15.5036 15.5036 15.5036 15.7966 15.7966 15.7966 15.7966 15.9599 15.9599 15.9599 15.9599 16.0662 16.0662 16.0662 16.0662 16.1811 16.1811 16.1811 16.1811 16.3028 16.3028 16.3028 16.3028 16.4411 16.4411 16.4411 16.4411 16.4871 16.4871 16.4871 16.4871 16.5348 16.5348 16.5348 16.5348 16.7205 16.7205 16.7205 16.7205 16.7792 16.7792 16.7792 16.7792 16.8517 16.8517 16.8517 16.8517 16.9238 16.9238 16.9238 16.9238 17.0817 17.0817 17.0817 17.0817 17.2077 17.2077 17.2077 17.2077 17.2668 17.2668 17.2668 17.2668 17.5092 17.5092 17.5092 17.5092 17.5645 17.5645 17.5645 17.5645 17.6262 17.6262 17.6262 17.6262 17.7404 17.7404 17.7404 17.7404 18.0726 18.0726 18.0726 18.0726 18.1323 18.1323 18.1323 18.1323 18.1893 18.1893 18.1893 18.1893 18.3636 18.3636 18.3636 18.3636 18.3864 18.3864 18.3864 18.3864 18.5097 18.5097 18.5097 18.5097 18.5946 18.5946 18.5946 18.5946 18.9527 18.9527 18.9527 18.9527 19.5982 19.5982 19.5982 19.5982 19.6525 19.6525 19.6525 19.6525 19.7086 19.7086 19.7086 19.7086 19.9773 19.9773 19.9773 19.9773 20.2794 20.2794 20.2794 20.2794 20.4424 20.4424 20.4424 20.4424 20.5144 20.5144 20.5144 20.5144 20.5801 20.5801 20.5801 20.5801 20.7176 20.7176 20.7176 20.7176 20.8519 20.8519 20.8519 20.8519 21.2644 21.2644 21.2644 21.2644 21.6315 21.6315 21.6315 21.6315 22.1956 22.1956 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0333 0.0333 0.0333 0.0333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11764 PWs) bands (ev): -42.4486 -42.4486 -42.4019 -42.4019 -42.3849 -42.3849 -42.3826 -42.3826 -42.3409 -42.3409 -42.3309 -42.3309 -42.3271 -42.3271 -42.3021 -42.3021 -42.2879 -42.2879 -42.2744 -42.2744 -42.2670 -42.2670 -42.2650 -42.2650 -18.4330 -18.4089 -18.4064 -18.3746 -18.3735 -18.3645 -18.3436 -18.3101 -18.3028 -18.2976 -18.2629 -18.2563 -18.2362 -18.2209 -18.2192 -18.2133 -18.1356 -18.1345 -18.1334 -18.0983 -18.0910 -18.0632 -17.9678 -17.9661 -16.2173 -16.1829 -16.1518 -16.0834 -16.0596 -16.0564 -16.0354 -16.0154 -16.0008 -15.9400 -15.9342 -15.9138 -15.9054 -15.8610 -15.8376 -15.8251 -15.8132 -15.7957 -15.7863 -15.7551 -15.7524 -15.7291 -15.7278 -15.7142 -15.6694 -15.6505 -15.6280 -15.6276 -15.5784 -15.5579 -15.5490 -15.5460 -15.5155 -15.5019 -15.4971 -15.4659 -15.4599 -15.4411 -15.4267 -15.3773 -15.3751 -15.3644 -15.3552 -15.3432 -15.3387 -15.3318 -15.3140 -15.2889 1.9297 1.9309 2.4703 2.4830 2.8493 2.8563 3.0688 3.0790 10.6871 10.6902 11.0464 11.0608 11.2296 11.2590 11.6086 11.6090 11.8809 11.8850 11.9457 11.9794 12.0150 12.0202 12.2604 12.2625 12.5751 12.5756 12.7143 12.7366 12.8611 12.9151 13.1757 13.1975 13.4846 13.4875 13.7491 13.7526 13.8094 13.8399 13.9647 13.9739 14.0179 14.0210 14.1968 14.2016 14.6617 14.6645 14.7160 14.7265 14.9462 14.9516 15.1910 15.1949 15.2294 15.2322 15.2694 15.2730 15.2985 15.3079 15.4186 15.4263 15.4880 15.5003 15.5375 15.5466 15.5835 15.5842 15.6045 15.6134 15.6582 15.6614 15.8131 15.8150 15.9049 15.9186 15.9336 15.9508 16.0153 16.0200 16.0640 16.0671 16.0840 16.0868 16.1584 16.1777 16.2547 16.2621 16.3037 16.3082 16.3461 16.3629 16.3639 16.3729 16.3753 16.3933 16.4143 16.4328 16.4544 16.4739 16.5051 16.5282 16.5729 16.5870 16.6037 16.6323 16.6870 16.7130 16.7550 16.7882 16.8128 16.8307 16.8722 16.8770 16.9247 16.9258 16.9406 16.9477 17.1045 17.1251 17.1484 17.1695 17.2004 17.2486 17.3164 17.3257 17.3395 17.3789 17.3889 17.4102 17.4283 17.4521 17.4747 17.4858 17.5317 17.5731 17.6222 17.6314 17.7100 17.7289 17.7696 17.7755 17.7809 17.8331 17.8502 17.8751 17.9458 17.9638 17.9705 17.9967 18.0143 18.0340 18.0362 18.0479 18.0620 18.0719 18.0828 18.0945 18.2039 18.2043 18.3671 18.3757 18.3905 18.4018 18.4080 18.4324 18.4555 18.4853 18.5546 18.5653 18.6872 18.7180 18.7195 18.7254 19.0748 19.0880 19.1034 19.1471 19.3643 19.4248 19.4627 19.4637 19.5087 19.5374 19.5879 19.5981 19.7518 19.7630 19.7929 19.8293 19.9775 19.9950 20.0138 20.0407 20.0945 20.1171 20.2593 20.2630 20.4031 20.4198 20.4385 20.4422 20.4592 20.4880 20.5207 20.5466 20.6928 20.7112 20.7489 20.7979 20.8659 20.9054 20.9118 20.9227 20.9360 20.9748 21.0875 21.1184 21.2112 21.2206 21.2264 21.2264 21.3884 21.3901 21.5959 21.6078 21.8916 21.9199 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 11784 PWs) bands (ev): -42.4255 -42.4255 -42.4255 -42.4255 -42.3852 -42.3852 -42.3852 -42.3852 -42.3389 -42.3389 -42.3389 -42.3389 -42.3159 -42.3159 -42.3159 -42.3159 -42.2756 -42.2756 -42.2755 -42.2755 -42.2660 -42.2660 -42.2660 -42.2660 -18.4237 -18.4237 -18.4024 -18.4024 -18.3713 -18.3713 -18.3311 -18.3311 -18.2800 -18.2800 -18.2584 -18.2584 -18.2307 -18.2307 -18.2172 -18.2172 -18.1338 -18.1338 -18.1153 -18.1153 -18.0256 -18.0256 -18.0185 -18.0185 -16.2058 -16.2058 -16.1182 -16.1182 -16.0435 -16.0435 -16.0050 -16.0050 -15.9649 -15.9649 -15.9237 -15.9237 -15.8905 -15.8905 -15.8541 -15.8541 -15.8103 -15.8103 -15.7785 -15.7785 -15.7594 -15.7594 -15.7001 -15.7001 -15.6565 -15.6565 -15.6080 -15.6080 -15.5888 -15.5888 -15.5498 -15.5498 -15.5258 -15.5258 -15.4577 -15.4577 -15.4406 -15.4406 -15.4113 -15.4113 -15.3736 -15.3736 -15.3523 -15.3523 -15.3266 -15.3266 -15.3045 -15.3045 2.2285 2.2285 2.2357 2.2357 2.9094 2.9094 2.9271 2.9271 10.9269 10.9269 10.9453 10.9453 11.5517 11.5517 11.5631 11.5631 11.7687 11.7687 11.7927 11.7927 12.3974 12.3974 12.4288 12.4288 12.5490 12.5490 12.5859 12.5859 13.0491 13.0491 13.0626 13.0626 13.3285 13.3285 13.3610 13.3610 13.7992 13.7992 13.8157 13.8157 14.0460 14.0460 14.0603 14.0603 14.5295 14.5295 14.5353 14.5353 15.1260 15.1260 15.1341 15.1341 15.2807 15.2807 15.2898 15.2898 15.3637 15.3637 15.3685 15.3685 15.4299 15.4299 15.4350 15.4350 15.6112 15.6112 15.6201 15.6201 15.7798 15.7798 15.7856 15.7856 15.9444 15.9444 15.9527 15.9527 16.0231 16.0231 16.0255 16.0255 16.1781 16.1781 16.1877 16.1877 16.1977 16.1977 16.2125 16.2125 16.3482 16.3482 16.3535 16.3535 16.4559 16.4559 16.4723 16.4723 16.5428 16.5428 16.5576 16.5576 16.6796 16.6796 16.7180 16.7180 16.7242 16.7242 16.7420 16.7420 16.8464 16.8464 16.8665 16.8665 17.0099 17.0099 17.0393 17.0393 17.1871 17.1871 17.2083 17.2083 17.2330 17.2330 17.2656 17.2656 17.3270 17.3270 17.3788 17.3788 17.4324 17.4324 17.5091 17.5091 17.6039 17.6039 17.6425 17.6425 17.7030 17.7030 17.7355 17.7355 17.8139 17.8139 17.8396 17.8396 17.9262 17.9262 17.9721 17.9721 18.0155 18.0155 18.0290 18.0290 18.1390 18.1390 18.1654 18.1654 18.2151 18.2151 18.2309 18.2309 18.3018 18.3018 18.3345 18.3345 18.5633 18.5633 18.5772 18.5772 18.7130 18.7130 18.7548 18.7548 18.9584 18.9584 18.9759 18.9759 19.4387 19.4387 19.4586 19.4586 19.6281 19.6281 19.6464 19.6464 19.7908 19.7908 19.8397 19.8397 20.0410 20.0410 20.0475 20.0475 20.1431 20.1431 20.1880 20.1880 20.3755 20.3755 20.4062 20.4062 20.4926 20.4926 20.5292 20.5292 20.6168 20.6168 20.6284 20.6284 20.9239 20.9239 20.9423 20.9423 21.0243 21.0243 21.0455 21.0455 21.1002 21.1002 21.1237 21.1237 21.6941 21.6941 21.7164 21.7164 22.0074 22.0074 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0221 0.0221 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11744 PWs) bands (ev): -42.4151 -42.4151 -42.4151 -42.4151 -42.3968 -42.3968 -42.3968 -42.3968 -42.3367 -42.3367 -42.3367 -42.3367 -42.3216 -42.3216 -42.3216 -42.3216 -42.2692 -42.2692 -42.2692 -42.2692 -42.2669 -42.2669 -42.2669 -42.2669 -18.4206 -18.4206 -18.4100 -18.4100 -18.3808 -18.3808 -18.3331 -18.3331 -18.2609 -18.2609 -18.2577 -18.2577 -18.2268 -18.2268 -18.2247 -18.2247 -18.1154 -18.1154 -18.0864 -18.0864 -18.0510 -18.0510 -18.0412 -18.0412 -16.2150 -16.2150 -16.1067 -16.1067 -16.0385 -16.0385 -15.9918 -15.9918 -15.9459 -15.9459 -15.9131 -15.9131 -15.8831 -15.8831 -15.8788 -15.8788 -15.8419 -15.8419 -15.7945 -15.7945 -15.7435 -15.7435 -15.6709 -15.6709 -15.6652 -15.6652 -15.6501 -15.6501 -15.5693 -15.5693 -15.5688 -15.5688 -15.5146 -15.5146 -15.4561 -15.4561 -15.4191 -15.4191 -15.4067 -15.4067 -15.3775 -15.3775 -15.3715 -15.3715 -15.3204 -15.3204 -15.3050 -15.3050 2.3394 2.3394 2.3441 2.3441 2.7893 2.7893 2.7948 2.7948 11.2734 11.2734 11.2856 11.2856 11.3719 11.3719 11.3823 11.3823 11.9080 11.9080 11.9107 11.9107 12.0990 12.0990 12.1061 12.1061 12.7846 12.7846 12.7954 12.7954 13.1442 13.1442 13.1614 13.1614 13.3858 13.3858 13.3936 13.3936 13.4705 13.4705 13.4781 13.4781 13.9714 13.9714 13.9747 13.9747 14.3525 14.3525 14.3556 14.3556 15.0963 15.0963 15.0990 15.0990 15.2449 15.2449 15.2491 15.2491 15.3207 15.3207 15.3291 15.3291 15.4089 15.4089 15.4138 15.4138 15.6423 15.6423 15.6535 15.6535 15.7839 15.7839 15.7840 15.7840 15.9949 15.9949 16.0038 16.0038 16.0447 16.0447 16.0519 16.0519 16.1143 16.1143 16.1311 16.1311 16.1713 16.1713 16.1823 16.1823 16.4594 16.4594 16.4753 16.4753 16.4891 16.4891 16.4954 16.4954 16.5455 16.5455 16.5603 16.5603 16.6545 16.6545 16.6957 16.6957 16.8302 16.8302 16.8457 16.8457 16.9466 16.9466 16.9596 16.9596 17.0266 17.0266 17.0409 17.0409 17.1793 17.1793 17.1802 17.1802 17.3208 17.3208 17.3413 17.3413 17.3716 17.3716 17.3756 17.3756 17.5186 17.5186 17.5240 17.5240 17.5739 17.5739 17.5916 17.5916 17.6439 17.6439 17.6747 17.6747 17.7246 17.7246 17.7438 17.7438 17.9682 17.9682 17.9748 17.9748 18.0574 18.0574 18.0931 18.0931 18.2292 18.2292 18.2403 18.2403 18.2635 18.2635 18.2912 18.2912 18.3704 18.3704 18.3738 18.3738 18.5101 18.5101 18.5289 18.5289 18.5841 18.5841 18.5988 18.5988 18.8710 18.8710 18.8925 18.8925 19.5322 19.5322 19.5488 19.5488 19.7103 19.7103 19.7213 19.7213 19.8448 19.8448 19.8485 19.8485 19.9684 19.9684 20.0030 20.0030 20.2221 20.2221 20.2310 20.2310 20.2756 20.2756 20.2773 20.2773 20.4928 20.4928 20.5053 20.5053 20.5684 20.5684 20.5780 20.5780 20.8395 20.8395 20.8463 20.8463 21.0934 21.0934 21.0996 21.0996 21.2177 21.2177 21.2314 21.2314 21.5467 21.5467 21.5517 21.5517 22.2780 22.2780 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9334 0.9334 0.7422 0.7422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11752 PWs) bands (ev): -42.4042 -42.4042 -42.4042 -42.4042 -42.4042 -42.4042 -42.4042 -42.4042 -42.3340 -42.3340 -42.3339 -42.3339 -42.3339 -42.3339 -42.3339 -42.3339 -42.2651 -42.2651 -42.2651 -42.2651 -42.2651 -42.2651 -42.2651 -42.2651 -18.4094 -18.4094 -18.4094 -18.4094 -18.4094 -18.4094 -18.3347 -18.3347 -18.2332 -18.2332 -18.2332 -18.2332 -18.2332 -18.2332 -18.2238 -18.2238 -18.1290 -18.1290 -18.0651 -18.0651 -18.0651 -18.0651 -18.0651 -18.0651 -16.2338 -16.2338 -16.0410 -16.0410 -16.0410 -16.0410 -16.0410 -16.0410 -15.8982 -15.8982 -15.8982 -15.8982 -15.8982 -15.8982 -15.8627 -15.8627 -15.8158 -15.8158 -15.8158 -15.8158 -15.8158 -15.8158 -15.6996 -15.6996 -15.6249 -15.6249 -15.6249 -15.6249 -15.6249 -15.6249 -15.5521 -15.5521 -15.5191 -15.5191 -15.4270 -15.4270 -15.4270 -15.4270 -15.4270 -15.4270 -15.3496 -15.3496 -15.3496 -15.3496 -15.3496 -15.3496 -15.3111 -15.3111 2.5573 2.5573 2.5573 2.5573 2.5573 2.5573 2.5717 2.5717 11.3141 11.3141 11.3442 11.3442 11.3442 11.3442 11.3442 11.3442 12.2963 12.2963 12.3361 12.3361 12.3361 12.3361 12.3361 12.3361 12.6449 12.6449 12.6449 12.6449 12.6449 12.6449 12.7096 12.7096 13.4915 13.4915 13.4915 13.4915 13.4915 13.4915 13.4995 13.4995 13.9985 13.9985 13.9985 13.9985 13.9985 13.9985 14.0101 14.0101 15.1129 15.1129 15.1171 15.1171 15.1171 15.1171 15.1171 15.1171 15.2740 15.2740 15.2836 15.2836 15.2836 15.2836 15.2836 15.2836 15.8347 15.8347 15.8347 15.8347 15.8347 15.8347 15.8506 15.8506 15.8872 15.8872 15.8872 15.8872 15.8872 15.8872 15.9146 15.9146 16.0735 16.0735 16.0735 16.0735 16.0735 16.0735 16.0989 16.0989 16.5623 16.5623 16.5735 16.5735 16.5735 16.5735 16.5735 16.5735 16.6426 16.6426 16.6426 16.6426 16.6426 16.6426 16.6491 16.6491 16.8683 16.8683 16.9634 16.9634 16.9634 16.9634 16.9634 16.9634 17.1233 17.1233 17.1233 17.1233 17.1233 17.1233 17.2003 17.2003 17.4886 17.4886 17.4925 17.4925 17.4925 17.4925 17.4925 17.4925 17.5860 17.5860 17.5860 17.5860 17.5860 17.5860 17.5884 17.5884 17.6209 17.6209 17.6584 17.6584 17.6584 17.6584 17.6584 17.6584 17.9672 17.9672 18.0169 18.0169 18.0169 18.0169 18.0169 18.0169 18.3691 18.3691 18.3691 18.3691 18.3691 18.3691 18.4083 18.4083 18.4174 18.4174 18.4652 18.4652 18.4652 18.4652 18.4652 18.4652 18.5184 18.5184 18.5625 18.5625 18.5625 18.5625 18.5625 18.5625 19.5461 19.5461 19.5461 19.5461 19.5461 19.5461 19.5520 19.5520 19.9801 19.9801 19.9801 19.9801 19.9801 19.9801 20.0297 20.0297 20.3720 20.3720 20.3720 20.3720 20.3720 20.3720 20.4022 20.4022 20.5128 20.5128 20.5128 20.5128 20.5128 20.5128 20.5498 20.5498 20.6605 20.6605 20.7061 20.7061 20.7061 20.7061 20.7061 20.7061 21.8509 21.8509 21.8509 21.8509 21.8509 21.8509 21.8670 21.8670 22.1083 22.1083 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.9069 ev ! total energy = -2561.63640052 Ry Harris-Foulkes estimate = -2561.63640052 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -282.96808123 Ry hartree contribution = 387.15416769 Ry xc contribution = -591.19457329 Ry ewald contribution = -2074.62740550 Ry smearing contrib. (-TS) = -0.00050820 Ry convergence has been achieved in 13 iterations Writing output data file Ni2Mo3N.save init_run : 14.14s CPU 10.52s WALL ( 1 calls) electrons : 582.62s CPU 476.76s WALL ( 1 calls) Called by init_run: wfcinit : 12.13s CPU 9.32s WALL ( 1 calls) potinit : 0.18s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 477.24s CPU 420.30s WALL ( 13 calls) sum_band : 92.01s CPU 48.25s WALL ( 13 calls) v_of_rho : 0.23s CPU 0.12s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.22s CPU 0.11s WALL ( 14 calls) newd : 12.98s CPU 7.76s WALL ( 14 calls) mix_rho : 0.38s CPU 0.20s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.34s CPU 0.68s WALL ( 270 calls) cegterg : 458.10s CPU 410.35s WALL ( 130 calls) Called by sum_band: sum_band:bec : 13.16s CPU 6.66s WALL ( 130 calls) addusdens : 5.11s CPU 3.46s WALL ( 13 calls) Called by *egterg: h_psi : 191.85s CPU 140.45s WALL ( 574 calls) s_psi : 45.56s CPU 45.70s WALL ( 574 calls) g_psi : 0.38s CPU 0.38s WALL ( 434 calls) cdiaghg : 171.81s CPU 175.04s WALL ( 564 calls) cegterg:over : 22.09s CPU 22.07s WALL ( 434 calls) cegterg:upda : 15.07s CPU 15.34s WALL ( 434 calls) cegterg:last : 7.46s CPU 7.54s WALL ( 131 calls) cdiaghg:chol : 11.59s CPU 12.00s WALL ( 564 calls) cdiaghg:inve : 9.38s CPU 9.48s WALL ( 564 calls) cdiaghg:para : 21.47s CPU 21.75s WALL ( 1128 calls) Called by h_psi: h_psi:vloc : 137.02s CPU 85.74s WALL ( 574 calls) h_psi:vnl : 53.56s CPU 53.75s WALL ( 574 calls) add_vuspsi : 27.96s CPU 28.40s WALL ( 574 calls) General routines calbec : 51.48s CPU 38.53s WALL ( 704 calls) fft : 0.92s CPU 0.50s WALL ( 418 calls) ffts : 0.12s CPU 0.07s WALL ( 108 calls) fftw : 171.60s CPU 101.87s WALL ( 541348 calls) interpolate : 0.29s CPU 0.16s WALL ( 108 calls) Parallel routines fft_scatter : 64.45s CPU 44.24s WALL ( 541874 calls) PWSCF : 10m 4.79s CPU 8m31.61s WALL This run was terminated on: 1:30:41 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=