Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:26 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 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 45 12 1929 1929 274 Max 46 46 13 1938 1938 279 Sum 3307 3307 913 139305 139305 19941 bravais-lattice index = 14 lattice parameter (alat) = 12.2596 a.u. unit-cell volume = 1441.1374 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 74.00 number of Kohn-Sham states= 88 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)= 12.259597 celldm(2)= 1.000000 celldm(3)= 0.903121 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.903121 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.107271 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 Br 7.00 79.90400 Br( 1.00) Ru 16.00 101.07000 Ru( 1.00) 24 Sym. Ops., with inversion, found (12 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4515607 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4515607 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4515607 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4515607 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4515607 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4515607 ) 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4515607 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4515607 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4515607 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4515607 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4515607 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4515607 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 12 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 0.2768177), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5536354), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2768177), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5536354), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2768177), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5536354), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2768177), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5536354), 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 = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 139305 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 500, 88) NL pseudopotentials 0.58 Mb ( 250, 152) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1938) G-vector shells 0.01 Mb ( 915) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.69 Mb ( 500, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.41 Mb ( 152, 2, 88) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 73.99830, renormalised to 74.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 39.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 8.3 secs total energy = -555.13937083 Ry Harris-Foulkes estimate = -556.03711954 Ry estimated scf accuracy < 1.13177837 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 3.0 total cpu time spent up to now is 13.7 secs total energy = -554.26625696 Ry Harris-Foulkes estimate = -557.56728338 Ry estimated scf accuracy < 11.88323895 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 2.8 total cpu time spent up to now is 18.5 secs total energy = -555.79666083 Ry Harris-Foulkes estimate = -555.82984493 Ry estimated scf accuracy < 0.12952553 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-04, avg # of iterations = 3.8 total cpu time spent up to now is 22.8 secs total energy = -555.80824130 Ry Harris-Foulkes estimate = -555.81072761 Ry estimated scf accuracy < 0.00737876 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.97E-06, avg # of iterations = 2.7 total cpu time spent up to now is 27.0 secs total energy = -555.80960103 Ry Harris-Foulkes estimate = -555.80963719 Ry estimated scf accuracy < 0.00016504 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 2.7 total cpu time spent up to now is 31.2 secs total energy = -555.80962989 Ry Harris-Foulkes estimate = -555.80963004 Ry estimated scf accuracy < 0.00000172 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-09, avg # of iterations = 2.4 total cpu time spent up to now is 35.8 secs total energy = -555.80963046 Ry Harris-Foulkes estimate = -555.80963048 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 39.9 secs total energy = -555.80963048 Ry Harris-Foulkes estimate = -555.80963048 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-11, avg # of iterations = 2.0 total cpu time spent up to now is 43.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17449 PWs) bands (ev): -65.7161 -65.7161 -65.6933 -65.6933 -38.3509 -38.3509 -38.2771 -38.2771 -35.3259 -35.3259 -35.1565 -35.1565 -35.0272 -35.0272 -34.9897 -34.9897 -10.0028 -10.0028 -9.1111 -9.1111 -9.1106 -9.1106 -9.0140 -9.0140 -8.9999 -8.9999 -8.9795 -8.9795 -0.2929 -0.2929 0.2396 0.2396 0.3748 0.3748 0.4929 0.4929 1.5363 1.5363 1.5660 1.5660 1.9940 1.9940 2.1872 2.1872 2.3674 2.3674 2.4467 2.4467 2.5067 2.5067 2.5253 2.5253 2.7047 2.7047 2.8022 2.8022 3.4376 3.4376 4.0084 4.0084 4.0322 4.0322 4.5997 4.5997 4.6843 4.6843 4.9166 4.9166 4.9198 4.9198 5.8441 5.8441 5.9281 5.9281 6.4727 6.4727 6.8219 6.8219 6.9249 6.9249 7.9091 7.9091 8.0075 8.0075 10.6206 10.6206 11.6372 11.6372 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 0.1387 0.1387 0.0003 0.0003 0.0000 0.0000 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 0.2768 ( 17408 PWs) bands (ev): -65.7127 -65.7127 -65.6966 -65.6966 -38.3394 -38.3394 -38.2872 -38.2872 -35.3023 -35.3023 -35.1825 -35.1825 -35.0217 -35.0217 -34.9952 -34.9952 -9.8746 -9.8746 -9.1795 -9.1795 -9.0928 -9.0928 -9.0898 -9.0898 -9.0144 -9.0144 -8.9971 -8.9971 0.0060 0.0060 0.5752 0.5752 0.6563 0.6563 0.7174 0.7174 1.4408 1.4408 1.4762 1.4762 1.6122 1.6122 1.7903 1.7903 1.8424 1.8424 2.0098 2.0098 2.0960 2.0960 2.8603 2.8603 3.0012 3.0012 3.2602 3.2602 3.3464 3.3464 3.7633 3.7633 4.1712 4.1712 4.5329 4.5329 4.5341 4.5341 5.0725 5.0725 5.1426 5.1426 5.7884 5.7884 5.8045 5.8045 6.0193 6.0193 7.2452 7.2452 7.2930 7.2930 7.9806 7.9806 8.0539 8.0539 11.3932 11.3932 12.0262 12.0262 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 0.9062 0.9062 0.7480 0.7480 0.0000 0.0000 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 0.0000-0.5536 ( 17396 PWs) bands (ev): -65.7047 -65.7047 -65.7047 -65.7047 -38.3126 -38.3126 -38.3126 -38.3126 -35.2437 -35.2437 -35.2437 -35.2437 -35.0085 -35.0085 -35.0085 -35.0085 -9.5450 -9.5450 -9.5450 -9.5450 -9.0520 -9.0520 -9.0520 -9.0520 -9.0418 -9.0418 -9.0418 -9.0418 0.7688 0.7688 0.7688 0.7688 1.0923 1.0923 1.0923 1.0923 1.2624 1.2624 1.2624 1.2624 1.5162 1.5162 1.5162 1.5162 1.5825 1.5825 1.5825 1.5825 1.8089 1.8089 1.8089 1.8089 3.2725 3.2725 3.2725 3.2725 3.9283 3.9283 3.9283 3.9283 4.0786 4.0786 4.0786 4.0786 5.0121 5.0121 5.0121 5.0121 5.4947 5.4947 5.4947 5.4947 5.5812 5.5812 5.5812 5.5812 7.9036 7.9036 7.9036 7.9036 7.9170 7.9170 7.9170 7.9170 12.3952 12.3952 12.3952 12.3952 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 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 0.2887-0.0000 ( 17458 PWs) bands (ev): -65.7161 -65.7161 -65.6933 -65.6933 -38.3508 -38.3508 -38.2772 -38.2772 -35.3259 -35.3259 -35.1565 -35.1565 -35.0273 -35.0273 -34.9897 -34.9897 -9.9176 -9.9176 -9.1544 -9.1544 -9.1200 -9.1200 -9.0637 -9.0637 -9.0261 -9.0261 -8.9675 -8.9675 -0.1866 -0.1866 0.3732 0.3732 0.4462 0.4462 0.6681 0.6681 1.5586 1.5586 1.6471 1.6471 1.7783 1.7783 2.0535 2.0535 2.1598 2.1598 2.2358 2.2358 2.4005 2.4005 2.5798 2.5798 2.7694 2.7694 3.1613 3.1613 3.3312 3.3312 3.7614 3.7614 4.1056 4.1056 4.3927 4.3927 4.5212 4.5212 4.9167 4.9167 4.9238 4.9238 5.6944 5.6944 5.9307 5.9307 6.5288 6.5288 6.9618 6.9618 7.2090 7.2090 7.9980 7.9980 8.1293 8.1293 11.4933 11.4933 12.0916 12.0917 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 0.9999 0.9999 0.0003 0.0003 0.0000 0.0000 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 0.2887 0.2768 ( 17424 PWs) bands (ev): -65.7127 -65.7127 -65.6966 -65.6966 -38.3394 -38.3394 -38.2873 -38.2873 -35.3023 -35.3023 -35.1826 -35.1826 -35.0218 -35.0218 -34.9952 -34.9952 -9.7953 -9.7953 -9.1562 -9.1562 -9.1337 -9.1337 -9.0937 -9.0937 -9.0662 -9.0662 -9.0266 -9.0266 0.0669 0.0669 0.6017 0.6017 0.6599 0.6599 0.9452 0.9452 1.2651 1.2651 1.4352 1.4352 1.4990 1.4990 1.6241 1.6241 1.8647 1.8647 2.0997 2.0997 2.2934 2.2934 2.9400 2.9400 2.9886 2.9886 3.1496 3.1496 3.3985 3.3985 3.8196 3.8196 4.0511 4.0511 4.3463 4.3463 4.7123 4.7123 5.0800 5.0800 5.1781 5.1781 5.6484 5.6484 5.8032 5.8032 6.1052 6.1052 7.1625 7.1625 7.2302 7.2302 7.9668 7.9668 8.0399 8.0399 12.1167 12.1167 12.2144 12.2144 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 0.7650 0.7650 0.0000 0.0000 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 0.2887-0.5536 ( 17406 PWs) bands (ev): -65.7047 -65.7047 -65.7047 -65.7047 -38.3126 -38.3126 -38.3126 -38.3126 -35.2437 -35.2437 -35.2437 -35.2437 -35.0085 -35.0085 -35.0085 -35.0085 -9.4838 -9.4838 -9.4837 -9.4837 -9.0977 -9.0977 -9.0956 -9.0956 -9.0673 -9.0673 -9.0653 -9.0653 0.6292 0.6292 0.6321 0.6321 1.0000 1.0000 1.0332 1.0332 1.2410 1.2410 1.2970 1.2970 1.4911 1.4911 1.4983 1.4983 1.6830 1.6830 1.7291 1.7291 1.9384 1.9384 1.9495 1.9495 3.5463 3.5463 3.5718 3.5718 3.8266 3.8266 3.8762 3.8762 4.0289 4.0289 4.0437 4.0437 5.0981 5.0981 5.1217 5.1217 5.4172 5.4172 5.4608 5.4608 5.5907 5.5907 5.6192 5.6192 7.5413 7.5413 7.5561 7.5561 7.7809 7.7809 7.7955 7.7955 12.5086 12.5087 12.5102 12.5102 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 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 = 0.0000-0.5774 0.0000 ( 17400 PWs) bands (ev): -65.7161 -65.7161 -65.6933 -65.6933 -38.3508 -38.3508 -38.2771 -38.2771 -35.3258 -35.3258 -35.1565 -35.1565 -35.0272 -35.0272 -34.9897 -34.9897 -9.8020 -9.8020 -9.2647 -9.2647 -9.0992 -9.0992 -9.0940 -9.0940 -9.0849 -9.0849 -8.9359 -8.9359 -0.1099 -0.1099 0.5448 0.5448 0.5895 0.5895 0.9647 0.9647 1.6342 1.6342 1.6579 1.6579 1.7814 1.7814 1.8218 1.8218 1.8410 1.8410 2.0740 2.0740 2.2337 2.2337 2.4655 2.4655 2.6380 2.6380 3.2380 3.2380 3.4881 3.4881 3.7863 3.7863 3.9389 3.9389 4.3313 4.3313 4.6795 4.6795 4.9129 4.9129 4.9229 4.9229 5.3851 5.3851 5.8929 5.8929 6.5539 6.5539 7.0780 7.0780 7.5137 7.5137 8.0005 8.0005 8.4791 8.4791 12.6715 12.6716 12.9528 12.9530 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 0.0045 0.0045 0.0000 0.0000 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 = 0.0000-0.5774 0.2768 ( 17396 PWs) bands (ev): -65.7127 -65.7127 -65.6966 -65.6966 -38.3393 -38.3393 -38.2873 -38.2873 -35.3023 -35.3023 -35.1826 -35.1826 -35.0218 -35.0218 -34.9952 -34.9952 -9.6863 -9.6863 -9.2379 -9.2379 -9.1176 -9.1176 -9.0970 -9.0970 -9.0925 -9.0925 -9.0641 -9.0641 0.1188 0.1188 0.7545 0.7545 0.7719 0.7719 0.9307 0.9307 1.2336 1.2336 1.3060 1.3060 1.4627 1.4627 1.5710 1.5710 1.8260 1.8260 2.0418 2.0418 2.5454 2.5454 2.8248 2.8248 2.8286 2.8286 3.0999 3.0999 3.4747 3.4747 3.9130 3.9130 4.0859 4.0859 4.4744 4.4744 4.6929 4.6929 5.0535 5.0535 5.2118 5.2118 5.3959 5.3959 5.7924 5.7924 6.1551 6.1551 7.2174 7.2174 7.2888 7.2888 7.9568 7.9568 7.9904 7.9904 11.6630 11.6630 12.6217 12.6217 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 0.8784 0.8784 0.0000 0.0000 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 = 0.0000-0.5774-0.5536 ( 17420 PWs) bands (ev): -65.7047 -65.7047 -65.7047 -65.7047 -38.3127 -38.3127 -38.3127 -38.3127 -35.2437 -35.2437 -35.2437 -35.2437 -35.0085 -35.0085 -35.0085 -35.0085 -9.3939 -9.3939 -9.3939 -9.3939 -9.1755 -9.1755 -9.1755 -9.1755 -9.0855 -9.0855 -9.0855 -9.0855 0.5981 0.5981 0.5981 0.5981 0.9064 0.9064 0.9064 0.9064 1.1975 1.1975 1.1975 1.1975 1.4842 1.4842 1.4842 1.4842 1.8862 1.8862 1.8862 1.8862 2.0173 2.0173 2.0173 2.0173 3.6434 3.6434 3.6434 3.6434 3.8879 3.8879 3.8879 3.8879 4.1767 4.1767 4.1767 4.1767 5.1734 5.1734 5.1734 5.1734 5.4092 5.4092 5.4092 5.4092 5.5696 5.5696 5.5696 5.5696 7.2659 7.2659 7.2659 7.2659 7.6313 7.6313 7.6313 7.6313 11.9083 11.9083 11.9083 11.9083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 17397 PWs) bands (ev): -65.7161 -65.7161 -65.6933 -65.6933 -38.3508 -38.3508 -38.2771 -38.2771 -35.3258 -35.3258 -35.1565 -35.1565 -35.0272 -35.0272 -34.9897 -34.9897 -9.8045 -9.8045 -9.2166 -9.2166 -9.1855 -9.1855 -9.0915 -9.0915 -9.0420 -9.0420 -8.9408 -8.9408 -0.0369 -0.0369 0.5322 0.5322 0.5639 0.5639 0.8575 0.8575 1.5774 1.5774 1.6704 1.6704 1.7354 1.7354 1.8293 1.8293 1.8942 1.8942 2.0176 2.0176 2.2436 2.2436 2.6847 2.6847 2.7926 2.7926 3.2104 3.2104 3.5020 3.5020 3.6423 3.6423 3.8022 3.8022 4.2572 4.2572 4.7001 4.7001 4.9149 4.9149 4.9241 4.9241 5.5744 5.5744 5.7958 5.7958 6.6124 6.6124 7.1504 7.1504 7.4060 7.4060 8.2195 8.2195 8.3196 8.3196 12.3709 12.3709 12.8487 12.8488 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 0.8487 0.8487 0.0000 0.0000 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 0.4330 0.2768 ( 17397 PWs) bands (ev): -65.7127 -65.7127 -65.6966 -65.6966 -38.3393 -38.3393 -38.2872 -38.2872 -35.3023 -35.3023 -35.1826 -35.1826 -35.0218 -35.0218 -34.9952 -34.9952 -9.6893 -9.6893 -9.1955 -9.1955 -9.1630 -9.1630 -9.1187 -9.1187 -9.0686 -9.0686 -9.0603 -9.0603 0.1760 0.1760 0.6796 0.6796 0.7697 0.7697 0.9562 0.9562 1.2488 1.2488 1.2926 1.2926 1.3944 1.3944 1.5644 1.5644 1.7992 1.7992 2.2048 2.2048 2.4321 2.4321 2.8361 2.8361 2.8747 2.8747 3.0508 3.0508 3.6174 3.6174 3.7851 3.7851 4.0337 4.0337 4.4957 4.4957 4.7260 4.7260 5.0776 5.0776 5.1902 5.1902 5.5247 5.5247 5.7113 5.7113 6.1741 6.1741 7.1279 7.1279 7.2393 7.2393 7.9638 7.9638 8.1351 8.1351 11.7950 11.7950 12.4174 12.6760 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 0.9996 0.9996 0.0000 0.0000 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 0.4330-0.5536 ( 17432 PWs) bands (ev): -65.7047 -65.7047 -65.7047 -65.7047 -38.3127 -38.3127 -38.3127 -38.3127 -35.2437 -35.2437 -35.2437 -35.2437 -35.0085 -35.0085 -35.0085 -35.0085 -9.3992 -9.3992 -9.3992 -9.3992 -9.1455 -9.1455 -9.1455 -9.1455 -9.1103 -9.1103 -9.1103 -9.1103 0.6496 0.6496 0.6496 0.6496 0.9397 0.9397 0.9397 0.9397 1.0274 1.0274 1.0274 1.0274 1.6495 1.6495 1.6495 1.6495 1.7954 1.7954 1.7954 1.7954 2.0140 2.0140 2.0140 2.0140 3.6605 3.6605 3.6605 3.6605 3.8741 3.8741 3.8741 3.8741 4.1758 4.1758 4.1758 4.1758 5.2417 5.2417 5.2417 5.2417 5.3573 5.3573 5.3573 5.3573 5.5632 5.5632 5.5632 5.5632 7.3411 7.3411 7.3411 7.3411 7.5803 7.5803 7.5803 7.5803 12.0252 12.0252 12.0252 12.0252 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 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 5.8193 ev ! total energy = -555.80963048 Ry Harris-Foulkes estimate = -555.80963048 Ry estimated scf accuracy < 1.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -375.99757914 Ry hartree contribution = 211.36427069 Ry xc contribution = -92.42308797 Ry ewald contribution = -298.75280854 Ry smearing contrib. (-TS) = -0.00042553 Ry convergence has been achieved in 9 iterations Writing output data file RuBr3.save init_run : 1.45s CPU 1.60s WALL ( 1 calls) electrons : 39.65s CPU 40.27s WALL ( 1 calls) Called by init_run: wfcinit : 1.24s CPU 1.32s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 34.68s CPU 35.19s WALL ( 9 calls) sum_band : 4.64s CPU 4.72s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.05s CPU 0.05s WALL ( 10 calls) newd : 0.24s CPU 0.25s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.09s WALL ( 228 calls) cegterg : 33.25s CPU 33.68s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.07s CPU 0.08s WALL ( 108 calls) addusdens : 0.05s CPU 0.05s WALL ( 9 calls) Called by *egterg: h_psi : 22.91s CPU 23.39s WALL ( 425 calls) s_psi : 0.72s CPU 0.65s WALL ( 425 calls) g_psi : 0.08s CPU 0.05s WALL ( 305 calls) cdiaghg : 6.19s CPU 6.31s WALL ( 413 calls) cegterg:over : 1.53s CPU 1.49s WALL ( 305 calls) cegterg:upda : 1.20s CPU 1.17s WALL ( 305 calls) cegterg:last : 0.54s CPU 0.52s WALL ( 108 calls) cdiaghg:chol : 0.30s CPU 0.32s WALL ( 413 calls) cdiaghg:inve : 0.13s CPU 0.19s WALL ( 413 calls) cdiaghg:para : 0.34s CPU 0.37s WALL ( 826 calls) Called by h_psi: h_psi:vloc : 20.84s CPU 21.25s WALL ( 425 calls) h_psi:vnl : 2.01s CPU 2.06s WALL ( 425 calls) add_vuspsi : 0.90s CPU 0.95s WALL ( 425 calls) General routines calbec : 1.52s CPU 1.50s WALL ( 533 calls) fft : 0.07s CPU 0.08s WALL ( 186 calls) fftw : 23.76s CPU 24.31s WALL ( 119696 calls) Parallel routines fft_scatter : 13.68s CPU 14.32s WALL ( 119882 calls) PWSCF : 44.89s CPU 48.00s WALL This run was terminated on: 4:22:14 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=