Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:24:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 44 12 1892 1892 276 Max 45 45 13 1899 1899 283 Sum 3197 3197 885 136411 136411 20005 bravais-lattice index = 14 lattice parameter (alat) = 11.2155 a.u. unit-cell volume = 1410.7780 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 11.215524 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Ru 16.00 101.07000 Ru( 1.00) 24 Sym. Ops., with inversion, found (18 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 = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -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 = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -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 = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 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 = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -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 = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -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 = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 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 = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 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 = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(16) = ( -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 = 17 inv. 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 inv. 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 inv. 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 inv. 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 inv. 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 inv. 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 inv. 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 inv. 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 T_h (m-3) there are 14 classes and 6 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 2.00 -2.00 0.00 1.00 -1.00 G_6+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_7+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_5- 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 -2.00 2.00 0.00 -1.00 1.00 G_6- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 G_7- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 4S6 -4S6 G_5+ 1.00 -1.00 G_6+ -0.50 0.50 G_7+ -0.50 0.50 G_5- -1.00 1.00 G_6- 0.50 -0.50 G_7- 0.50 -0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6+ 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 0.87 -0.87 G_7+ 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 -0.87 0.87 G_5- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6- 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 -0.87 0.87 G_7- 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 0.87 -0.87 4S6 -4S6 G_5+ 0.00 0.00 G_6+ -0.87 0.87 G_7+ 0.87 -0.87 G_5- 0.00 0.00 G_6- 0.87 -0.87 G_7- -0.87 0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E i 13 inversion -i -13 inversion E 3s_h-3s_h 14 -14 15 -15 16 -16 inv. 180 deg rotation - cart. axis [0,0,1] 4S6' 21 24 22 23 inv. 120 deg rotation - cart. axis [1,1,1] -4S6' -21 -24 -22 -23 inv. 120 deg rotation - cart. axis [1,1,1] E 4S6 17 19 20 18 inv. 120 deg rotation - cart. axis [-1,-1,-1] -4S6 -17 -19 -20 -18 inv. 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 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 = 0.0937500 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 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 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 = 0.0937500 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 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 136411 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.00 Mb ( 488, 134) NL pseudopotentials 0.92 Mb ( 244, 248) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1894) G-vector shells 0.00 Mb ( 523) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.99 Mb ( 488, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.01 Mb ( 248, 2, 134) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 111.99630, renormalised to 112.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 44.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 9.8 secs total energy = -919.59023794 Ry Harris-Foulkes estimate = -920.54728500 Ry estimated scf accuracy < 1.28917289 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 3.2 total cpu time spent up to now is 17.9 secs total energy = -919.17520702 Ry Harris-Foulkes estimate = -921.48289014 Ry estimated scf accuracy < 6.79799096 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 3.2 total cpu time spent up to now is 25.2 secs total energy = -920.25316417 Ry Harris-Foulkes estimate = -920.26778474 Ry estimated scf accuracy < 0.05100785 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-05, avg # of iterations = 2.9 total cpu time spent up to now is 31.1 secs total energy = -920.26082240 Ry Harris-Foulkes estimate = -920.26105377 Ry estimated scf accuracy < 0.00085649 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-07, avg # of iterations = 2.8 total cpu time spent up to now is 38.1 secs total energy = -920.26102792 Ry Harris-Foulkes estimate = -920.26103604 Ry estimated scf accuracy < 0.00002617 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-08, avg # of iterations = 2.5 total cpu time spent up to now is 44.6 secs total energy = -920.26103291 Ry Harris-Foulkes estimate = -920.26103275 Ry estimated scf accuracy < 0.00000048 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-10, avg # of iterations = 3.2 total cpu time spent up to now is 51.8 secs total energy = -920.26103304 Ry Harris-Foulkes estimate = -920.26103304 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-11, avg # of iterations = 2.3 total cpu time spent up to now is 57.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17071 PWs) bands (ev): -58.2133 -58.2133 -58.2128 -58.2128 -58.2128 -58.2128 -58.2128 -58.2128 -30.8472 -30.8472 -30.8452 -30.8452 -30.8452 -30.8452 -30.8405 -30.8405 -27.7617 -27.7617 -27.7617 -27.7617 -27.7549 -27.7549 -27.7549 -27.7549 -27.5984 -27.5984 -27.5938 -27.5938 -27.5910 -27.5910 -27.5910 -27.5910 -3.2699 -3.2699 -1.7813 -1.7813 -1.7813 -1.7813 -1.7794 -1.7794 0.1436 0.1436 0.1690 0.1690 0.1690 0.1690 1.0907 1.0907 6.1924 6.1924 6.2115 6.2115 6.2115 6.2115 7.6078 7.6078 7.6639 7.6639 7.6639 7.6639 7.7278 7.7278 7.8211 7.8211 7.8211 7.8211 8.4127 8.4127 8.4127 8.4127 8.4931 8.4931 8.4931 8.4931 8.5832 8.5832 8.7468 8.7468 8.7468 8.7468 8.8627 8.8627 10.5042 10.5042 10.6977 10.6977 10.6977 10.6977 10.9256 10.9256 11.0112 11.0112 11.0112 11.0112 11.4877 11.4877 11.4877 11.4877 11.6870 11.6870 11.6870 11.6870 11.6936 11.6936 11.9790 11.9790 12.0162 12.0162 12.0162 12.0162 12.1154 12.1154 12.8220 12.8220 14.3287 14.3287 14.3287 14.3287 14.3844 14.3844 14.7685 14.7685 15.0750 15.0750 15.0750 15.0750 16.8257 16.8257 16.8257 16.8257 16.9037 16.9037 17.3712 17.3712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17048 PWs) bands (ev): -58.2133 -58.2133 -58.2129 -58.2129 -58.2128 -58.2128 -58.2128 -58.2128 -30.8468 -30.8468 -30.8454 -30.8454 -30.8447 -30.8447 -30.8413 -30.8413 -27.7611 -27.7611 -27.7611 -27.7611 -27.7555 -27.7555 -27.7555 -27.7555 -27.5975 -27.5975 -27.5939 -27.5939 -27.5917 -27.5917 -27.5913 -27.5913 -3.0776 -3.0776 -2.0197 -2.0197 -1.7191 -1.7191 -1.7124 -1.7124 0.1201 0.1201 0.1517 0.1517 0.1891 0.1891 0.8256 0.8256 6.2264 6.2264 6.2626 6.2626 6.3877 6.3877 7.0516 7.0516 7.2149 7.2149 7.5573 7.5573 7.6856 7.6856 7.8452 7.8452 8.0238 8.0238 8.2177 8.2177 8.2626 8.2626 8.3734 8.3734 8.6529 8.6529 8.7466 8.7466 9.1326 9.1326 9.4487 9.4487 9.5861 9.5861 9.9070 9.9070 9.9816 9.9816 10.8229 10.8229 11.1023 11.1023 11.3033 11.3033 11.4151 11.4151 11.5470 11.5470 11.5801 11.5801 11.6470 11.6470 11.7184 11.7184 11.7480 11.7480 11.9259 11.9259 12.0605 12.0605 12.2022 12.2022 12.2723 12.2723 13.4503 13.4503 14.1211 14.1211 14.3888 14.3888 14.5104 14.5104 14.6643 14.6643 14.9022 14.9022 15.2599 15.2599 16.0562 16.0562 16.4908 16.4908 16.6001 16.6001 16.6656 16.6656 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16992 PWs) bands (ev): -58.2131 -58.2131 -58.2131 -58.2131 -58.2128 -58.2128 -58.2128 -58.2128 -30.8459 -30.8459 -30.8459 -30.8459 -30.8431 -30.8431 -30.8431 -30.8431 -27.7602 -27.7602 -27.7602 -27.7602 -27.7563 -27.7563 -27.7563 -27.7563 -27.5953 -27.5953 -27.5953 -27.5953 -27.5919 -27.5919 -27.5919 -27.5919 -2.5758 -2.5758 -2.5758 -2.5758 -1.6458 -1.6458 -1.6458 -1.6458 0.1219 0.1219 0.1219 0.1219 0.3870 0.3870 0.3870 0.3870 6.1824 6.1824 6.1824 6.1824 6.6047 6.6047 6.6047 6.6047 7.1357 7.1357 7.1357 7.1357 8.0145 8.0145 8.0145 8.0145 8.0822 8.0822 8.0822 8.0822 8.6787 8.6787 8.6787 8.6787 8.8648 8.8648 8.8648 8.8648 9.1630 9.1630 9.1630 9.1630 9.6859 9.6859 9.6859 9.6859 10.3182 10.3182 10.3182 10.3182 11.0882 11.0882 11.0882 11.0882 11.5388 11.5388 11.5388 11.5388 11.7021 11.7021 11.7021 11.7021 11.9108 11.9108 11.9108 11.9108 12.2061 12.2061 12.2061 12.2061 12.3841 12.3841 12.3841 12.3841 14.2002 14.2002 14.2002 14.2002 14.3446 14.3446 14.3446 14.3446 15.2729 15.2729 15.2729 15.2729 15.3296 15.3296 15.3296 15.3296 15.6544 15.6544 15.6544 15.6544 16.6724 16.6724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17033 PWs) bands (ev): -58.2132 -58.2132 -58.2129 -58.2129 -58.2129 -58.2129 -58.2128 -58.2128 -30.8463 -30.8463 -30.8451 -30.8451 -30.8447 -30.8447 -30.8420 -30.8420 -27.7611 -27.7611 -27.7601 -27.7601 -27.7565 -27.7565 -27.7556 -27.7556 -27.5968 -27.5968 -27.5938 -27.5938 -27.5923 -27.5923 -27.5915 -27.5915 -2.8922 -2.8922 -1.9169 -1.9169 -1.9108 -1.9108 -1.6839 -1.6839 0.0554 0.0554 0.0985 0.0985 0.1974 0.1974 0.6011 0.6011 6.2279 6.2279 6.2902 6.2902 6.4456 6.4456 7.0352 7.0352 7.1993 7.1993 7.3061 7.3061 7.4584 7.4584 7.6429 7.6429 8.1341 8.1341 8.2415 8.2415 8.3713 8.3713 8.5850 8.5850 8.7352 8.7352 8.7589 8.7589 9.3692 9.3692 9.5121 9.5121 9.8830 9.8830 9.9647 9.9647 10.1376 10.1376 10.9628 10.9628 11.1163 11.1163 11.2405 11.2405 11.4002 11.4002 11.4873 11.4873 11.5543 11.5543 11.6253 11.6253 11.6813 11.6813 11.7911 11.7911 12.0955 12.0955 12.1232 12.1232 12.2046 12.2046 12.2820 12.2820 13.7001 13.7001 14.1353 14.1353 14.4859 14.4859 14.5025 14.5025 14.6358 14.6358 15.1028 15.1028 15.1941 15.1941 15.7965 15.7965 16.1705 16.1705 16.3031 16.3031 16.4292 16.4292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17048 PWs) bands (ev): -58.2130 -58.2130 -58.2130 -58.2130 -58.2129 -58.2129 -58.2129 -58.2129 -30.8456 -30.8456 -30.8456 -30.8456 -30.8435 -30.8435 -30.8435 -30.8435 -27.7601 -27.7601 -27.7601 -27.7601 -27.7565 -27.7565 -27.7565 -27.7565 -27.5951 -27.5951 -27.5951 -27.5951 -27.5922 -27.5922 -27.5922 -27.5922 -2.4149 -2.4149 -2.4149 -2.4149 -1.7272 -1.7272 -1.7272 -1.7272 0.0945 0.0945 0.0945 0.0945 0.2234 0.2234 0.2234 0.2234 6.4245 6.4245 6.4245 6.4245 6.4996 6.4996 6.4996 6.4996 6.8809 6.8809 6.8809 6.8809 7.6806 7.6806 7.6806 7.6806 8.5300 8.5300 8.5300 8.5300 8.7753 8.7753 8.7753 8.7753 8.9115 8.9115 8.9115 8.9115 9.0576 9.0576 9.0576 9.0576 10.1947 10.1947 10.1947 10.1947 10.5311 10.5311 10.5311 10.5311 11.0015 11.0015 11.0015 11.0015 11.3481 11.3481 11.3481 11.3481 11.7053 11.7053 11.7053 11.7053 11.8006 11.8006 11.8006 11.8006 12.2382 12.2382 12.2382 12.2382 12.2957 12.2957 12.2957 12.2957 14.1377 14.1377 14.1377 14.1377 14.3543 14.3543 14.3543 14.3543 15.1749 15.1749 15.1749 15.1749 15.3189 15.3189 15.3189 15.3189 15.7786 15.7786 15.7786 15.7786 16.5311 16.5311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17036 PWs) bands (ev): -58.2130 -58.2130 -58.2130 -58.2130 -58.2130 -58.2130 -58.2130 -58.2130 -30.8448 -30.8448 -30.8448 -30.8448 -30.8443 -30.8443 -30.8443 -30.8443 -27.7599 -27.7599 -27.7599 -27.7599 -27.7568 -27.7568 -27.7568 -27.7568 -27.5948 -27.5948 -27.5948 -27.5948 -27.5925 -27.5925 -27.5925 -27.5925 -2.0367 -2.0367 -2.0367 -2.0367 -2.0339 -2.0339 -2.0339 -2.0339 0.0714 0.0714 0.0714 0.0714 0.0751 0.0751 0.0751 0.0751 6.3214 6.3214 6.3214 6.3214 6.3397 6.3397 6.3397 6.3397 7.2933 7.2933 7.2933 7.2933 7.3236 7.3236 7.3236 7.3236 8.9065 8.9065 8.9065 8.9065 8.9444 8.9444 8.9444 8.9444 9.1538 9.1538 9.1538 9.1538 9.1814 9.1814 9.1814 9.1814 10.0167 10.0167 10.0167 10.0167 10.0196 10.0196 10.0196 10.0196 11.1990 11.1990 11.1990 11.1990 11.2220 11.2220 11.2220 11.2220 11.8569 11.8569 11.8569 11.8569 11.8834 11.8834 11.8834 11.8834 12.2779 12.2779 12.2779 12.2779 12.3165 12.3165 12.3165 12.3165 14.4610 14.4610 14.4610 14.4610 14.4744 14.4744 14.4744 14.4744 14.9281 14.9281 14.9281 14.9281 14.9555 14.9555 14.9555 14.9555 16.0081 16.0081 16.0132 16.0148 16.0155 16.0155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17043 PWs) bands (ev): -58.2131 -58.2131 -58.2129 -58.2129 -58.2129 -58.2129 -58.2129 -58.2129 -30.8459 -30.8459 -30.8450 -30.8450 -30.8447 -30.8447 -30.8425 -30.8425 -27.7608 -27.7608 -27.7599 -27.7599 -27.7574 -27.7574 -27.7552 -27.7552 -27.5965 -27.5965 -27.5939 -27.5939 -27.5924 -27.5924 -27.5918 -27.5918 -2.7145 -2.7145 -1.8484 -1.8484 -1.8261 -1.8261 -1.8244 -1.8244 -0.0187 -0.0187 -0.0128 -0.0128 0.1750 0.1750 0.3932 0.3932 6.2044 6.2044 6.3827 6.3827 6.4016 6.4016 7.0802 7.0802 7.1259 7.1259 7.1853 7.1853 7.3410 7.3410 7.8887 7.8887 7.9062 7.9062 8.1533 8.1533 8.1791 8.1791 8.8652 8.8652 9.1606 9.1606 9.1745 9.1745 9.4582 9.4582 9.6839 9.6839 9.7146 9.7146 10.0840 10.0840 10.4551 10.4551 10.5928 10.5928 11.1895 11.1895 11.2421 11.2421 11.3120 11.3120 11.3810 11.3810 11.3910 11.3910 11.4039 11.4039 11.9174 11.9174 11.9712 11.9712 12.0135 12.0135 12.1609 12.1609 12.1860 12.1860 12.2864 12.2864 13.8780 13.8780 14.3543 14.3543 14.5456 14.5456 14.5648 14.5648 14.7480 14.7480 15.1136 15.1136 15.1205 15.1205 15.8232 15.8232 15.8565 15.8565 15.9273 15.9273 16.3290 16.3290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17066 PWs) bands (ev): -58.2130 -58.2130 -58.2130 -58.2130 -58.2129 -58.2129 -58.2129 -58.2129 -30.8455 -30.8455 -30.8451 -30.8451 -30.8440 -30.8440 -30.8437 -30.8437 -27.7605 -27.7605 -27.7594 -27.7594 -27.7584 -27.7584 -27.7551 -27.7551 -27.5962 -27.5962 -27.5937 -27.5937 -27.5928 -27.5928 -27.5919 -27.5919 -2.2688 -2.2688 -2.2673 -2.2673 -1.7439 -1.7439 -1.7402 -1.7402 -0.0664 -0.0664 -0.0606 -0.0606 0.1247 0.1247 0.1337 0.1337 6.2055 6.2055 6.2109 6.2109 6.7359 6.7359 6.7586 6.7586 6.8993 6.8993 6.9053 6.9053 7.7515 7.7515 7.7692 7.7692 8.2479 8.2479 8.2566 8.2566 8.6973 8.6973 8.7142 8.7142 9.1183 9.1183 9.1630 9.1630 9.6510 9.6510 9.6587 9.6587 10.0505 10.0505 10.0688 10.0688 10.4865 10.4865 10.5188 10.5188 11.1718 11.1718 11.1826 11.1826 11.3449 11.3449 11.3679 11.3679 11.4606 11.4606 11.4961 11.4961 11.6370 11.6370 11.7623 11.7623 12.0077 12.0077 12.0224 12.0224 12.3317 12.3317 12.3377 12.3377 14.1773 14.1773 14.1781 14.1781 14.8389 14.8389 14.8646 14.8646 14.9499 14.9499 14.9703 14.9703 15.3701 15.3701 15.3970 15.3970 15.7408 15.7408 15.7560 15.7560 16.0756 16.0756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17080 PWs) bands (ev): -58.2130 -58.2130 -58.2130 -58.2130 -58.2130 -58.2130 -58.2130 -58.2130 -30.8452 -30.8452 -30.8445 -30.8445 -30.8443 -30.8443 -30.8443 -30.8443 -27.7600 -27.7600 -27.7600 -27.7600 -27.7591 -27.7591 -27.7546 -27.7546 -27.5965 -27.5965 -27.5932 -27.5932 -27.5925 -27.5925 -27.5925 -27.5925 -1.9446 -1.9446 -1.9396 -1.9396 -1.9390 -1.9390 -1.9388 -1.9388 -0.0915 -0.0915 -0.0911 -0.0911 -0.0896 -0.0896 -0.0875 -0.0875 6.3415 6.3415 6.3638 6.3638 6.3706 6.3706 6.3767 6.3767 7.3696 7.3696 7.3871 7.3871 7.4012 7.4012 7.4115 7.4115 8.4686 8.4686 8.4767 8.4767 8.4967 8.4967 8.5006 8.5006 9.7659 9.7659 9.8064 9.8064 9.8234 9.8234 9.8273 9.8273 10.2104 10.2104 10.2105 10.2105 10.2315 10.2315 10.2503 10.2503 11.1459 11.1459 11.1505 11.1505 11.1809 11.1809 11.1971 11.1971 11.5732 11.5732 11.5755 11.5755 11.6004 11.6004 11.6474 11.6474 11.9829 11.9829 12.0129 12.0129 12.0337 12.0337 12.0616 12.0616 14.3502 14.3502 14.3565 14.3565 14.3630 14.3630 14.4089 14.4089 15.3283 15.3283 15.3387 15.3387 15.3640 15.3640 15.3701 15.3701 15.9149 15.9149 15.9401 15.9401 15.9439 15.9440 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17256 PWs) bands (ev): -58.2130 -58.2130 -58.2130 -58.2130 -58.2130 -58.2130 -58.2130 -58.2130 -30.8455 -30.8455 -30.8445 -30.8445 -30.8445 -30.8445 -30.8445 -30.8445 -27.7601 -27.7601 -27.7601 -27.7601 -27.7601 -27.7601 -27.7537 -27.7537 -27.5973 -27.5973 -27.5925 -27.5925 -27.5925 -27.5925 -27.5925 -27.5925 -1.8345 -1.8345 -1.8268 -1.8268 -1.8268 -1.8268 -1.8268 -1.8268 -0.2685 -0.2685 -0.2685 -0.2685 -0.2685 -0.2685 -0.2653 -0.2653 6.3404 6.3404 6.3857 6.3857 6.3857 6.3857 6.3857 6.3857 7.7267 7.7267 7.7267 7.7267 7.7267 7.7267 7.7805 7.7805 7.8817 7.8817 7.9443 7.9443 7.9443 7.9443 7.9443 7.9443 10.5815 10.5815 10.5815 10.5815 10.5815 10.5815 10.7234 10.7234 10.7234 10.7234 10.7234 10.7234 10.7700 10.7700 10.8440 10.8440 10.8933 10.8933 10.9589 10.9589 10.9589 10.9589 10.9589 10.9589 10.9712 10.9712 11.0218 11.0218 11.0218 11.0218 11.0218 11.0218 11.5938 11.5938 11.7044 11.7044 11.7044 11.7044 11.7044 11.7044 14.0581 14.0581 14.0581 14.0581 14.0581 14.0581 14.1320 14.1320 15.8386 15.8386 15.8466 15.8466 15.8466 15.8466 15.8466 15.8466 15.9508 15.9508 15.9768 15.9768 15.9768 15.9768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 ( 17048 PWs) bands (ev): -58.2130 -58.2130 -58.2130 -58.2130 -58.2129 -58.2129 -58.2129 -58.2129 -30.8458 -30.8458 -30.8454 -30.8454 -30.8437 -30.8437 -30.8433 -30.8433 -27.7608 -27.7608 -27.7586 -27.7586 -27.7580 -27.7580 -27.7558 -27.7558 -27.5957 -27.5957 -27.5940 -27.5940 -27.5932 -27.5932 -27.5916 -27.5916 -2.4170 -2.4170 -2.4158 -2.4158 -1.7243 -1.7243 -1.7204 -1.7204 0.0205 0.0205 0.0279 0.0279 0.2890 0.2890 0.3007 0.3007 6.0857 6.0857 6.1008 6.1008 6.6468 6.6468 6.6592 6.6592 7.2649 7.2649 7.3207 7.3207 7.5665 7.5665 7.6269 7.6269 8.4299 8.4299 8.5139 8.5139 8.6562 8.6562 8.6844 8.6844 8.8653 8.8653 8.9650 8.9650 9.1428 9.1428 9.1639 9.1639 9.8098 9.8098 9.8157 9.8157 10.5014 10.5014 10.5222 10.5222 11.3414 11.3414 11.3643 11.3643 11.4080 11.4080 11.4214 11.4214 11.6282 11.6282 11.6855 11.6855 11.7664 11.7664 11.7905 11.7905 12.1659 12.1659 12.1728 12.1728 12.2985 12.2985 12.3522 12.3522 14.0970 14.0970 14.1156 14.1156 14.8548 14.8548 14.9051 14.9051 15.0238 15.0238 15.0571 15.0571 15.2020 15.2020 15.2757 15.2757 15.6689 15.6689 15.6870 15.6870 16.0997 16.0998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.6166 ev ! total energy = -920.26103305 Ry Harris-Foulkes estimate = -920.26103305 Ry estimated scf accuracy < 9.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -326.03478805 Ry hartree contribution = 218.74286927 Ry xc contribution = -133.00580861 Ry ewald contribution = -679.96330566 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file RuSe2.save init_run : 2.11s CPU 2.21s WALL ( 1 calls) electrons : 53.32s CPU 54.93s WALL ( 1 calls) Called by init_run: wfcinit : 1.93s CPU 1.97s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 47.13s CPU 48.55s WALL ( 8 calls) sum_band : 5.78s CPU 5.88s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.38s CPU 0.39s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.11s WALL ( 187 calls) cegterg : 45.83s CPU 47.19s WALL ( 88 calls) Called by sum_band: sum_band:bec : 0.09s CPU 0.11s WALL ( 88 calls) addusdens : 0.04s CPU 0.04s WALL ( 8 calls) Called by *egterg: h_psi : 30.32s CPU 30.80s WALL ( 344 calls) s_psi : 1.38s CPU 1.41s WALL ( 344 calls) g_psi : 0.02s CPU 0.06s WALL ( 245 calls) cdiaghg : 9.43s CPU 9.41s WALL ( 333 calls) cegterg:over : 2.56s CPU 2.60s WALL ( 245 calls) cegterg:upda : 1.78s CPU 1.80s WALL ( 245 calls) cegterg:last : 0.75s CPU 0.75s WALL ( 88 calls) cdiaghg:chol : 0.44s CPU 0.45s WALL ( 333 calls) cdiaghg:inve : 0.35s CPU 0.35s WALL ( 333 calls) cdiaghg:para : 0.69s CPU 0.68s WALL ( 666 calls) Called by h_psi: h_psi:vloc : 25.79s CPU 26.25s WALL ( 344 calls) h_psi:vnl : 4.44s CPU 4.46s WALL ( 344 calls) add_vuspsi : 2.08s CPU 2.10s WALL ( 344 calls) General routines calbec : 3.16s CPU 3.15s WALL ( 432 calls) fft : 0.07s CPU 0.07s WALL ( 167 calls) fftw : 29.33s CPU 29.96s WALL ( 154208 calls) Parallel routines fft_scatter : 18.22s CPU 18.59s WALL ( 154375 calls) PWSCF : 1m 0.52s CPU 1m 3.49s WALL This run was terminated on: 9:25:20 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=