Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:10:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 79 79 22 3201 3201 474 Max 80 80 23 3206 3206 479 Sum 2869 2869 793 115313 115313 17071 bravais-lattice index = 14 lattice parameter (alat) = 10.6025 a.u. unit-cell volume = 1191.8578 (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)= 10.602497 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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 S 6.00 32.06500 S( 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: 115313 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.66 Mb ( 812, 134) NL pseudopotentials 2.53 Mb ( 406, 408) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 3206) G-vector shells 0.00 Mb ( 597) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.64 Mb ( 812, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.67 Mb ( 408, 2, 134) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 111.99664, renormalised to 112.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 54.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 14.1 secs total energy = -920.15725607 Ry Harris-Foulkes estimate = -921.65700332 Ry estimated scf accuracy < 1.93267838 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-03, avg # of iterations = 3.4 total cpu time spent up to now is 25.9 secs total energy = -919.75960336 Ry Harris-Foulkes estimate = -923.20624783 Ry estimated scf accuracy < 9.91267059 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-03, avg # of iterations = 3.2 total cpu time spent up to now is 35.8 secs total energy = -921.27956110 Ry Harris-Foulkes estimate = -921.28508132 Ry estimated scf accuracy < 0.02293900 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-05, avg # of iterations = 5.4 total cpu time spent up to now is 47.7 secs total energy = -921.28531807 Ry Harris-Foulkes estimate = -921.28564052 Ry estimated scf accuracy < 0.00097541 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-07, avg # of iterations = 2.6 total cpu time spent up to now is 56.2 secs total energy = -921.28546615 Ry Harris-Foulkes estimate = -921.28547545 Ry estimated scf accuracy < 0.00003921 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-08, avg # of iterations = 3.1 total cpu time spent up to now is 65.4 secs total energy = -921.28547491 Ry Harris-Foulkes estimate = -921.28547559 Ry estimated scf accuracy < 0.00000349 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-09, avg # of iterations = 2.1 total cpu time spent up to now is 73.3 secs total energy = -921.28547554 Ry Harris-Foulkes estimate = -921.28547555 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-11, avg # of iterations = 3.2 total cpu time spent up to now is 82.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14363 PWs) bands (ev): -57.1451 -57.1451 -57.1439 -57.1439 -57.1439 -57.1439 -57.1439 -57.1439 -29.7812 -29.7812 -29.7782 -29.7782 -29.7782 -29.7782 -29.7694 -29.7694 -26.6906 -26.6906 -26.6906 -26.6906 -26.6787 -26.6787 -26.6787 -26.6787 -26.5454 -26.5454 -26.5372 -26.5372 -26.5324 -26.5324 -26.5324 -26.5324 -2.6689 -2.6689 -1.2215 -1.2215 -1.2215 -1.2215 -1.2209 -1.2209 1.7020 1.7020 1.7392 1.7392 1.7392 1.7392 2.7302 2.7302 6.7358 6.7358 6.7358 6.7358 6.7425 6.7425 8.3445 8.3445 8.3445 8.3445 8.3770 8.3770 8.5987 8.5987 8.5987 8.5987 8.6281 8.6281 8.8120 8.8120 9.0658 9.0658 9.0658 9.0658 9.1944 9.1944 9.1944 9.1944 9.5079 9.5079 9.5333 9.5333 9.5333 9.5333 10.9794 10.9794 11.0874 11.0874 11.0874 11.0874 11.7943 11.7943 11.8920 11.8920 11.8920 11.8920 12.6900 12.6900 12.6900 12.6900 12.8001 12.8001 12.9085 12.9085 12.9085 12.9085 12.9727 12.9727 12.9727 12.9727 13.0873 13.0873 13.3178 13.3178 14.2891 14.2891 16.1549 16.1549 16.1549 16.1549 16.2024 16.2024 16.2517 16.2517 16.3080 16.3080 16.3080 16.3080 18.3921 18.3921 18.3921 18.3921 18.5434 18.5434 18.7221 18.7221 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 ( 14406 PWs) bands (ev): -57.1449 -57.1449 -57.1441 -57.1441 -57.1439 -57.1439 -57.1439 -57.1439 -29.7806 -29.7806 -29.7786 -29.7786 -29.7773 -29.7773 -29.7708 -29.7708 -26.6895 -26.6895 -26.6895 -26.6895 -26.6798 -26.6798 -26.6797 -26.6797 -26.5439 -26.5439 -26.5375 -26.5375 -26.5337 -26.5337 -26.5330 -26.5330 -2.4625 -2.4625 -1.4196 -1.4196 -1.1451 -1.1451 -1.1413 -1.1413 1.6224 1.6224 1.6879 1.6879 1.7258 1.7258 2.3838 2.3838 6.7790 6.7790 6.8242 6.8242 6.8769 6.8769 7.6977 7.6977 7.7785 7.7785 8.3070 8.3070 8.4236 8.4236 8.6775 8.6775 8.7217 8.7217 8.7918 8.7918 8.9555 8.9555 9.0713 9.0713 9.1226 9.1226 9.2960 9.2960 9.9767 9.9767 10.2021 10.2021 10.2383 10.2383 10.4742 10.4742 10.7057 10.7057 11.5877 11.5877 12.1067 12.1067 12.2783 12.2783 12.4729 12.4729 12.4973 12.4973 12.5751 12.5751 12.7671 12.7671 12.8768 12.8768 12.9435 12.9435 12.9490 12.9490 13.0998 13.0998 13.2806 13.2806 13.3785 13.3785 14.9348 14.9348 15.7628 15.7628 16.0477 16.0477 16.1749 16.1749 16.2243 16.2243 16.3454 16.3454 16.6258 16.6258 17.4545 17.4545 17.9457 17.9457 18.0650 18.0651 18.1775 18.1776 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 ( 14454 PWs) bands (ev): -57.1445 -57.1445 -57.1445 -57.1445 -57.1439 -57.1439 -57.1439 -57.1439 -29.7796 -29.7796 -29.7796 -29.7796 -29.7742 -29.7742 -29.7742 -29.7742 -26.6881 -26.6881 -26.6881 -26.6881 -26.6812 -26.6812 -26.6812 -26.6812 -26.5402 -26.5402 -26.5402 -26.5402 -26.5342 -26.5342 -26.5342 -26.5342 -1.9430 -1.9430 -1.9430 -1.9430 -1.0588 -1.0588 -1.0588 -1.0588 1.6022 1.6022 1.6022 1.6022 1.8839 1.8839 1.8839 1.8839 6.7648 6.7648 6.7648 6.7648 7.0334 7.0334 7.0334 7.0334 7.8370 7.8370 7.8370 7.8370 8.7098 8.7098 8.7098 8.7098 8.8059 8.8059 8.8059 8.8059 9.1063 9.1063 9.1063 9.1063 9.5936 9.5936 9.5936 9.5936 9.7877 9.7877 9.7877 9.7877 10.6753 10.6753 10.6753 10.6753 11.0310 11.0310 11.0310 11.0310 12.1791 12.1791 12.1791 12.1791 12.5111 12.5111 12.5111 12.5111 12.9028 12.9028 12.9028 12.9028 13.0712 13.0712 13.0712 13.0712 13.2624 13.2624 13.2624 13.2624 13.5320 13.5320 13.5320 13.5320 15.6325 15.6325 15.6325 15.6325 15.8873 15.8873 15.8873 15.8873 16.7675 16.7675 16.7675 16.7675 16.8903 16.8903 16.8903 16.8903 16.9479 16.9479 16.9479 16.9479 17.9726 17.9726 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 ( 14387 PWs) bands (ev): -57.1448 -57.1448 -57.1441 -57.1441 -57.1441 -57.1441 -57.1439 -57.1439 -29.7798 -29.7798 -29.7781 -29.7781 -29.7774 -29.7774 -29.7720 -29.7720 -26.6895 -26.6895 -26.6878 -26.6878 -26.6814 -26.6814 -26.6798 -26.6798 -26.5427 -26.5427 -26.5375 -26.5375 -26.5349 -26.5349 -26.5332 -26.5332 -2.2637 -2.2637 -1.3066 -1.3066 -1.3029 -1.3029 -1.0964 -1.0964 1.5329 1.5329 1.5718 1.5718 1.7002 1.7002 2.0958 2.0958 6.7799 6.7799 6.8097 6.8097 6.9854 6.9854 7.5087 7.5087 7.8891 7.8891 7.9885 7.9885 8.0390 8.0390 8.2577 8.2577 8.8529 8.8529 8.8876 8.8876 9.0588 9.0588 9.1259 9.1259 9.4425 9.4425 9.5286 9.5286 10.1070 10.1070 10.2404 10.2404 10.5288 10.5288 10.7629 10.7629 10.8951 10.8951 11.8399 11.8399 12.2162 12.2162 12.3098 12.3098 12.4723 12.4723 12.5566 12.5566 12.6210 12.6210 12.6910 12.6910 12.7443 12.7443 12.9152 12.9152 13.1384 13.1384 13.2095 13.2095 13.2842 13.2842 13.4262 13.4262 15.2612 15.2612 15.6612 15.6612 16.0535 16.0535 16.1301 16.1301 16.1884 16.1884 16.5941 16.5941 16.6808 16.6808 17.0869 17.0869 17.5517 17.5517 17.6347 17.6347 17.8238 17.8238 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 ( 14374 PWs) bands (ev): -57.1444 -57.1444 -57.1444 -57.1444 -57.1440 -57.1440 -57.1440 -57.1440 -29.7787 -29.7787 -29.7787 -29.7787 -29.7750 -29.7750 -29.7750 -29.7750 -26.6877 -26.6877 -26.6877 -26.6877 -26.6815 -26.6815 -26.6815 -26.6815 -26.5397 -26.5397 -26.5397 -26.5397 -26.5345 -26.5345 -26.5345 -26.5345 -1.7716 -1.7716 -1.7716 -1.7716 -1.1146 -1.1146 -1.1146 -1.1146 1.5422 1.5422 1.5422 1.5422 1.6619 1.6619 1.6619 1.6619 6.9429 6.9429 6.9429 6.9429 6.9963 6.9963 6.9963 6.9963 7.5322 7.5322 7.5322 7.5322 8.2004 8.2004 8.2004 8.2004 9.2451 9.2451 9.2451 9.2451 9.3146 9.3146 9.3146 9.3146 9.6363 9.6363 9.6363 9.6363 9.9098 9.9098 9.9098 9.9098 10.9608 10.9608 10.9608 10.9608 11.3818 11.3818 11.3818 11.3818 12.1032 12.1032 12.1032 12.1032 12.5426 12.5426 12.5426 12.5426 12.7816 12.7816 12.7816 12.7816 12.9327 12.9327 12.9327 12.9327 13.3143 13.3143 13.3143 13.3143 13.4685 13.4685 13.4685 13.4685 15.6536 15.6536 15.6536 15.6536 15.9392 15.9392 15.9392 15.9392 16.6386 16.6386 16.6386 16.6386 16.7083 16.7083 16.7083 16.7083 17.1229 17.1229 17.1229 17.1229 17.7796 17.7796 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 ( 14396 PWs) bands (ev): -57.1442 -57.1442 -57.1442 -57.1442 -57.1442 -57.1442 -57.1442 -57.1442 -29.7773 -29.7773 -29.7773 -29.7773 -29.7765 -29.7765 -29.7765 -29.7765 -26.6875 -26.6875 -26.6875 -26.6875 -26.6819 -26.6819 -26.6819 -26.6819 -26.5394 -26.5394 -26.5394 -26.5394 -26.5350 -26.5350 -26.5350 -26.5350 -1.3886 -1.3886 -1.3886 -1.3886 -1.3849 -1.3849 -1.3849 -1.3849 1.4718 1.4718 1.4718 1.4718 1.4744 1.4744 1.4744 1.4744 6.8419 6.8419 6.8419 6.8419 6.8459 6.8459 6.8459 6.8459 7.8324 7.8324 7.8324 7.8324 7.8387 7.8387 7.8387 7.8387 9.4868 9.4868 9.4868 9.4868 9.4929 9.4929 9.4929 9.4929 9.9838 9.9838 9.9838 9.9838 9.9876 9.9876 9.9876 9.9876 11.0082 11.0082 11.0082 11.0082 11.0205 11.0205 11.0205 11.0205 12.2961 12.2961 12.2961 12.2961 12.3350 12.3350 12.3350 12.3350 12.9513 12.9513 12.9513 12.9513 12.9740 12.9740 12.9740 12.9740 13.4584 13.4584 13.4584 13.4584 13.5052 13.5052 13.5052 13.5052 16.0012 16.0012 16.0012 16.0012 16.0186 16.0186 16.0186 16.0186 16.2430 16.2430 16.2430 16.2430 16.2750 16.2750 16.2750 16.2750 17.3586 17.3586 17.3588 17.3596 17.4123 17.4123 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 ( 14387 PWs) bands (ev): -57.1447 -57.1447 -57.1441 -57.1441 -57.1441 -57.1441 -57.1441 -57.1441 -29.7792 -29.7792 -29.7777 -29.7777 -29.7774 -29.7774 -29.7731 -29.7731 -26.6891 -26.6891 -26.6874 -26.6874 -26.6830 -26.6830 -26.6792 -26.6792 -26.5423 -26.5423 -26.5375 -26.5375 -26.5350 -26.5350 -26.5337 -26.5337 -2.0733 -2.0733 -1.2256 -1.2256 -1.2111 -1.2111 -1.2088 -1.2088 1.4192 1.4192 1.4289 1.4289 1.6330 1.6330 1.8354 1.8354 6.7075 6.7075 6.9519 6.9519 6.9577 6.9577 7.6705 7.6705 7.6915 7.6915 7.6972 7.6972 7.9949 7.9949 8.4191 8.4191 8.4369 8.4369 8.7404 8.7404 8.7522 8.7522 9.6121 9.6121 10.0020 10.0020 10.0047 10.0047 10.0288 10.0288 10.5674 10.5674 10.5837 10.5837 10.8734 10.8734 11.3361 11.3361 11.4143 11.4143 12.3326 12.3326 12.3785 12.3785 12.4205 12.4205 12.4889 12.4889 12.5024 12.5024 12.5375 12.5375 12.9755 12.9755 12.9995 12.9995 13.1862 13.1862 13.2479 13.2479 13.2525 13.2525 13.4482 13.4482 15.4054 15.4054 15.9323 15.9323 15.9573 15.9573 15.9981 15.9981 16.3481 16.3481 16.6778 16.6778 16.7031 16.7031 17.1213 17.1213 17.1343 17.1343 17.2959 17.2959 17.6034 17.6034 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 ( 14392 PWs) bands (ev): -57.1444 -57.1444 -57.1444 -57.1444 -57.1441 -57.1441 -57.1441 -57.1441 -29.7785 -29.7785 -29.7779 -29.7779 -29.7758 -29.7758 -29.7753 -29.7753 -26.6886 -26.6886 -26.6865 -26.6865 -26.6849 -26.6849 -26.6789 -26.6789 -26.5419 -26.5419 -26.5371 -26.5371 -26.5356 -26.5356 -26.5339 -26.5339 -1.6159 -1.6159 -1.6139 -1.6139 -1.1179 -1.1179 -1.1138 -1.1138 1.3371 1.3371 1.3453 1.3453 1.5295 1.5295 1.5396 1.5396 6.7218 6.7218 6.7389 6.7389 7.3320 7.3320 7.3326 7.3326 7.4101 7.4101 7.4245 7.4245 8.2554 8.2554 8.2666 8.2666 8.7709 8.7709 8.7808 8.7808 9.2301 9.2301 9.2343 9.2343 10.0817 10.0817 10.0887 10.0887 10.5218 10.5218 10.5392 10.5392 10.9405 10.9405 10.9409 10.9409 11.4267 11.4267 11.4278 11.4278 12.3026 12.3026 12.3214 12.3214 12.4989 12.4989 12.5366 12.5366 12.5614 12.5614 12.5959 12.5959 12.7748 12.7748 12.8757 12.8757 13.1373 13.1373 13.1452 13.1452 13.4550 13.4550 13.4736 13.4736 15.7325 15.7325 15.7420 15.7420 16.2839 16.2839 16.2849 16.2849 16.5203 16.5203 16.5785 16.5785 16.7507 16.7507 16.7762 16.7762 17.0037 17.0037 17.0421 17.0421 17.3436 17.3437 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 ( 14436 PWs) bands (ev): -57.1442 -57.1442 -57.1442 -57.1442 -57.1442 -57.1442 -57.1442 -57.1442 -29.7779 -29.7779 -29.7768 -29.7768 -29.7766 -29.7766 -29.7766 -29.7766 -26.6876 -26.6876 -26.6876 -26.6876 -26.6861 -26.6861 -26.6779 -26.6779 -26.5427 -26.5427 -26.5361 -26.5361 -26.5349 -26.5349 -26.5349 -26.5349 -1.2905 -1.2905 -1.2845 -1.2845 -1.2835 -1.2835 -1.2834 -1.2834 1.2737 1.2737 1.2742 1.2742 1.2754 1.2754 1.2759 1.2759 6.8972 6.8972 6.8993 6.8993 6.9001 6.9001 6.9046 6.9046 7.8840 7.8840 7.8905 7.8905 7.8921 7.8921 7.8958 7.8958 8.9569 8.9569 8.9742 8.9742 8.9749 8.9749 8.9764 8.9764 10.7462 10.7462 10.7624 10.7624 10.7725 10.7725 10.7728 10.7728 11.2077 11.2077 11.2258 11.2258 11.2518 11.2518 11.2630 11.2630 12.2604 12.2604 12.2634 12.2634 12.3000 12.3000 12.3083 12.3083 12.6580 12.6580 12.6736 12.6736 12.6801 12.6801 12.7046 12.7046 13.1420 13.1420 13.1973 13.1973 13.2163 13.2163 13.2288 13.2288 15.9774 15.9774 15.9945 15.9945 16.0017 16.0017 16.0540 16.0540 16.6014 16.6014 16.6075 16.6075 16.6354 16.6354 16.6666 16.6666 17.2516 17.2516 17.2980 17.2993 17.3015 17.3033 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 ( 14400 PWs) bands (ev): -57.1442 -57.1442 -57.1442 -57.1442 -57.1442 -57.1442 -57.1442 -57.1442 -29.7781 -29.7781 -29.7765 -29.7765 -29.7765 -29.7765 -29.7765 -29.7765 -26.6878 -26.6878 -26.6878 -26.6878 -26.6878 -26.6878 -26.6763 -26.6763 -26.5440 -26.5440 -26.5347 -26.5347 -26.5347 -26.5347 -26.5347 -26.5347 -1.1767 -1.1767 -1.1675 -1.1675 -1.1675 -1.1675 -1.1675 -1.1675 1.0667 1.0667 1.0667 1.0667 1.0667 1.0667 1.0679 1.0679 6.9205 6.9205 6.9205 6.9205 6.9205 6.9205 6.9229 6.9229 8.1562 8.1562 8.1677 8.1677 8.1677 8.1677 8.1677 8.1677 8.4390 8.4390 8.4686 8.4686 8.4686 8.4686 8.4686 8.4686 11.7016 11.7016 11.7016 11.7016 11.7016 11.7016 11.8200 11.8200 11.8707 11.8707 11.8707 11.8707 11.8707 11.8707 11.8812 11.8812 11.9132 11.9132 11.9132 11.9132 11.9132 11.9132 11.9751 11.9751 11.9792 11.9792 12.0079 12.0079 12.0079 12.0079 12.0079 12.0079 12.7532 12.7532 12.8590 12.8590 12.8590 12.8590 12.8590 12.8590 15.8089 15.8089 15.8089 15.8089 15.8089 15.8089 15.8875 15.8875 16.9646 16.9646 17.0218 17.0218 17.0218 17.0218 17.0218 17.0218 17.4711 17.4711 17.4711 17.4711 17.4711 17.4711 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 ( 14374 PWs) bands (ev): -57.1444 -57.1444 -57.1444 -57.1444 -57.1440 -57.1440 -57.1440 -57.1440 -29.7789 -29.7789 -29.7784 -29.7784 -29.7753 -29.7753 -29.7747 -29.7747 -26.6890 -26.6890 -26.6850 -26.6850 -26.6841 -26.6841 -26.6803 -26.6803 -26.5408 -26.5408 -26.5377 -26.5377 -26.5366 -26.5366 -26.5334 -26.5334 -1.7735 -1.7735 -1.7718 -1.7718 -1.1141 -1.1141 -1.1098 -1.1098 1.4562 1.4562 1.4664 1.4664 1.7426 1.7426 1.7559 1.7559 6.6295 6.6295 6.6488 6.6488 7.1121 7.1121 7.1128 7.1128 7.9118 7.9118 7.9321 7.9321 8.1524 8.1524 8.1756 8.1756 9.0455 9.0455 9.0518 9.0518 9.3305 9.3305 9.3486 9.3486 9.6987 9.6987 9.7241 9.7241 9.8595 9.8595 9.8876 9.8876 10.6916 10.6916 10.7090 10.7090 11.3778 11.3778 11.3808 11.3808 12.4127 12.4127 12.4424 12.4424 12.5134 12.5134 12.5237 12.5237 12.7815 12.7815 12.8286 12.8286 12.9247 12.9247 12.9252 12.9252 13.2446 13.2446 13.2781 13.2781 13.4077 13.4077 13.4758 13.4758 15.6251 15.6251 15.6556 15.6556 16.3394 16.3394 16.3513 16.3513 16.4742 16.4742 16.5052 16.5052 16.6867 16.6867 16.6931 16.6931 17.0365 17.0365 17.0443 17.0443 17.3945 17.3945 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 14.0042 ev ! total energy = -921.28547556 Ry Harris-Foulkes estimate = -921.28547556 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -278.31564114 Ry hartree contribution = 199.67256683 Ry xc contribution = -122.32602654 Ry ewald contribution = -720.31637471 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file RuS2.save init_run : 2.76s CPU 2.86s WALL ( 1 calls) electrons : 78.39s CPU 78.96s WALL ( 1 calls) Called by init_run: wfcinit : 2.49s CPU 2.54s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 68.75s CPU 69.24s WALL ( 8 calls) sum_band : 8.42s CPU 8.47s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.05s WALL ( 9 calls) newd : 1.24s CPU 1.26s WALL ( 9 calls) mix_rho : 0.05s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.30s WALL ( 187 calls) cegterg : 64.38s CPU 64.84s WALL ( 88 calls) Called by sum_band: sum_band:bec : 0.90s CPU 0.86s WALL ( 88 calls) addusdens : 0.32s CPU 0.34s WALL ( 8 calls) Called by *egterg: h_psi : 39.93s CPU 40.30s WALL ( 384 calls) s_psi : 4.94s CPU 4.85s WALL ( 384 calls) g_psi : 0.10s CPU 0.11s WALL ( 285 calls) cdiaghg : 11.32s CPU 11.50s WALL ( 373 calls) cegterg:over : 3.72s CPU 3.70s WALL ( 285 calls) cegterg:upda : 3.10s CPU 3.02s WALL ( 285 calls) cegterg:last : 1.10s CPU 1.10s WALL ( 88 calls) cdiaghg:chol : 0.67s CPU 0.73s WALL ( 373 calls) cdiaghg:inve : 0.55s CPU 0.56s WALL ( 373 calls) cdiaghg:para : 0.88s CPU 0.98s WALL ( 746 calls) Called by h_psi: h_psi:vloc : 29.68s CPU 30.01s WALL ( 384 calls) h_psi:vnl : 10.04s CPU 10.02s WALL ( 384 calls) add_vuspsi : 5.21s CPU 5.26s WALL ( 384 calls) General routines calbec : 6.34s CPU 6.34s WALL ( 472 calls) fft : 0.07s CPU 0.07s WALL ( 167 calls) fftw : 33.10s CPU 33.29s WALL ( 160124 calls) Parallel routines fft_scatter : 10.87s CPU 11.03s WALL ( 160291 calls) PWSCF : 1m25.14s CPU 1m27.05s WALL This run was terminated on: 21:11:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=