Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:46: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 19 5 899 657 103 Max 24 20 6 906 679 114 Sum 847 685 199 32487 24053 3887 bravais-lattice index = 14 lattice parameter (alat) = 7.0676 a.u. unit-cell volume = 504.3773 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 7.067575 celldm(2)= 1.000000 celldm(3)= 1.649733 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 1.649733 ) 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 0.606159 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 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 atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Br 7.00 79.90400 Br( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 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_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 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_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1515397), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3030794), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1515397), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.3030794), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1515397), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.3030794), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1515397), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.3030794), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1515397), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3030794), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1515397), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3030794), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1515397), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.3030794), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1515397), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.3030794), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1515397), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3030794), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1515397), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3030794), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1515397), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1515397), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1515397), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1515397), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1515397), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 32487 G-vectors FFT dimensions: ( 36, 36, 60) Smooth grid: 24053 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 186, 30) NL pseudopotentials 0.09 Mb ( 93, 62) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 901) G-vector shells 0.00 Mb ( 438) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 186, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.06 Mb ( 62, 2, 30) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 21.99942, renormalised to 22.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 19.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.36E-04, avg # of iterations = 1.7 total cpu time spent up to now is 4.7 secs total energy = -120.79019872 Ry Harris-Foulkes estimate = -120.89674876 Ry estimated scf accuracy < 0.17958153 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-04, avg # of iterations = 3.1 total cpu time spent up to now is 6.3 secs total energy = -120.62996602 Ry Harris-Foulkes estimate = -121.15638268 Ry estimated scf accuracy < 2.03247055 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-04, avg # of iterations = 3.0 total cpu time spent up to now is 7.8 secs total energy = -120.88408061 Ry Harris-Foulkes estimate = -120.88411860 Ry estimated scf accuracy < 0.00932982 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-05, avg # of iterations = 2.1 total cpu time spent up to now is 8.9 secs total energy = -120.88421866 Ry Harris-Foulkes estimate = -120.88478671 Ry estimated scf accuracy < 0.00157301 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-06, avg # of iterations = 2.1 total cpu time spent up to now is 10.1 secs total energy = -120.88444574 Ry Harris-Foulkes estimate = -120.88446682 Ry estimated scf accuracy < 0.00005441 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-07, avg # of iterations = 2.9 total cpu time spent up to now is 11.5 secs total energy = -120.88446228 Ry Harris-Foulkes estimate = -120.88446618 Ry estimated scf accuracy < 0.00002197 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-08, avg # of iterations = 1.0 total cpu time spent up to now is 12.7 secs total energy = -120.88446353 Ry Harris-Foulkes estimate = -120.88446387 Ry estimated scf accuracy < 0.00000230 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.0 total cpu time spent up to now is 14.0 secs total energy = -120.88446370 Ry Harris-Foulkes estimate = -120.88446375 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-10, avg # of iterations = 3.2 total cpu time spent up to now is 15.6 secs total energy = -120.88446374 Ry Harris-Foulkes estimate = -120.88446379 Ry estimated scf accuracy < 0.00000020 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-10, avg # of iterations = 2.0 total cpu time spent up to now is 16.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3009 PWs) bands (ev): -10.7898 -10.7898 -10.1102 -10.1102 -0.4274 -0.4274 1.9574 1.9574 2.1962 2.1962 2.8719 2.8719 3.4552 3.4552 3.4597 3.4597 4.7422 4.7422 4.7689 4.7689 4.8677 4.8677 5.8938 5.8938 5.9805 5.9805 8.0882 8.0882 9.9073 9.9073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1515 ( 2966 PWs) bands (ev): -10.7106 -10.7106 -10.2103 -10.2103 -0.0743 -0.0743 1.9923 1.9923 2.2298 2.2298 2.4284 2.4284 3.1098 3.1098 3.3901 3.3901 4.7504 4.7504 4.7670 4.7670 4.9006 4.9006 5.9445 5.9445 6.0390 6.0390 8.8067 8.8067 9.9912 9.9912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3031 ( 2990 PWs) bands (ev): -10.5728 -10.5728 -10.3688 -10.3688 0.5414 0.5414 1.5893 1.5893 2.0390 2.0390 2.2668 2.2668 2.9745 2.9745 3.3188 3.3188 4.7517 4.7517 4.7648 4.7648 4.9160 4.9160 5.9943 5.9943 6.0961 6.0961 9.7150 9.7150 9.9231 9.9231 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 2994 PWs) bands (ev): -10.7077 -10.7077 -10.0750 -10.0750 -0.2812 -0.2812 1.7486 1.7486 2.1038 2.1038 2.4108 2.4108 3.0152 3.0152 3.2846 3.2846 4.7550 4.7550 4.8872 4.8872 4.9772 4.9772 5.8485 5.8485 5.9234 5.9234 8.7739 8.7739 10.5984 10.5984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1515 ( 2985 PWs) bands (ev): -10.6322 -10.6322 -10.1686 -10.1686 0.0325 0.0325 1.6863 1.6863 2.1393 2.1393 2.2751 2.2751 2.8204 2.8204 3.0528 3.0528 4.7577 4.7577 4.8917 4.8917 5.0241 5.0241 5.7908 5.7908 6.0012 6.0012 9.3477 9.3477 10.6551 10.6551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3031 ( 3000 PWs) bands (ev): -10.5010 -10.5010 -10.3174 -10.3174 0.5633 0.5633 1.2771 1.2771 2.0868 2.0868 2.2888 2.2888 2.5886 2.5886 3.0125 3.0125 4.7616 4.7616 4.8902 4.8902 5.0771 5.0771 5.7579 5.7579 5.9763 5.9763 9.9817 9.9817 10.6112 10.6112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 3010 PWs) bands (ev): -10.4924 -10.4924 -9.9946 -9.9946 0.0992 0.0992 1.0644 1.0644 1.4180 1.4180 2.0378 2.0378 2.5538 2.5538 2.8554 2.8554 4.6807 4.6807 5.0427 5.0427 5.1243 5.1243 5.8697 5.8697 5.9352 5.9352 9.8696 9.8696 10.9055 10.9055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1515 ( 3020 PWs) bands (ev): -10.4268 -10.4268 -10.0714 -10.0714 0.2749 0.2749 0.9146 0.9146 1.6067 1.6067 2.1207 2.1207 2.3971 2.3971 2.6241 2.6241 4.6862 4.6862 5.0434 5.0434 5.1245 5.1245 5.8827 5.8827 5.9701 5.9701 10.1983 10.1983 10.6765 10.6765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3031 ( 3002 PWs) bands (ev): -10.3183 -10.3183 -10.1895 -10.1895 0.4109 0.4109 0.7226 0.7226 1.8778 1.8778 2.0626 2.0626 2.3056 2.3056 2.6766 2.6766 4.6871 4.6871 5.0605 5.0605 5.2007 5.2007 5.6327 5.6327 5.8687 5.8687 9.8607 9.8607 11.0017 11.0017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3014 PWs) bands (ev): -10.2348 -10.2348 -9.9363 -9.9363 0.0204 0.0204 0.6703 0.6703 1.0423 1.0423 2.0137 2.0137 2.1223 2.1223 2.3924 2.3924 4.5982 4.5982 5.1023 5.1023 5.1962 5.1962 5.9433 5.9433 6.0118 6.0118 9.7634 9.7634 10.6072 10.6072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1515 ( 3005 PWs) bands (ev): -10.1856 -10.1856 -9.9888 -9.9888 0.0456 0.0456 0.3445 0.3445 1.5251 1.5251 1.9423 1.9423 2.1701 2.1701 2.2694 2.2694 4.6022 4.6022 5.1013 5.1013 5.1814 5.1814 5.9524 5.9524 6.1134 6.1134 9.5928 9.5928 10.4996 10.4996 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3031 ( 3026 PWs) bands (ev): -10.1181 -10.1181 -10.0576 -10.0576 -0.1096 -0.1096 0.2517 0.2517 1.7577 1.7577 2.0117 2.0117 2.1541 2.1541 2.4895 2.4895 4.5942 4.5942 5.1081 5.1081 5.2055 5.2055 5.8448 5.8448 5.9126 5.9126 9.3093 9.3093 10.3821 10.3821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3018 PWs) bands (ev): -10.0906 -10.0906 -9.9428 -9.9428 -0.2961 -0.2961 0.5766 0.5766 1.3782 1.3782 1.7380 1.7380 2.1077 2.1077 2.1243 2.1243 4.5631 4.5631 5.1105 5.1105 5.2025 5.2025 5.9656 5.9656 6.0441 6.0441 9.5224 9.5224 10.4982 10.4982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1515 ( 3020 PWs) bands (ev): -10.0684 -10.0684 -9.9637 -9.9637 -0.3536 -0.3536 0.3068 0.3068 1.5527 1.5527 1.9326 1.9326 2.0454 2.0454 2.3218 2.3218 4.5587 4.5587 5.1100 5.1100 5.2013 5.2013 5.9416 5.9416 6.0544 6.0544 9.0787 9.0787 10.4949 10.4949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3031 ( 3000 PWs) bands (ev): -10.0193 -10.0193 -10.0116 -10.0116 -0.3785 -0.3785 0.0701 0.0701 1.7256 1.7256 1.9808 1.9808 2.1338 2.1338 2.4593 2.4593 4.5505 4.5505 5.1090 5.1090 5.1993 5.1993 5.8633 5.8633 6.0919 6.0919 9.0719 9.0719 10.0537 10.0537 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3000 PWs) bands (ev): -10.5588 -10.5588 -10.0168 -10.0168 -0.0130 -0.0130 1.3751 1.3751 1.6298 1.6298 1.9954 1.9954 2.5892 2.5892 3.0095 3.0095 4.7999 4.7999 4.9604 4.9604 5.1020 5.1020 5.7724 5.7724 5.9365 5.9365 9.7002 9.7002 11.5915 11.5915 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1515 ( 3012 PWs) bands (ev): -10.4923 -10.4923 -10.0961 -10.0961 0.1795 0.1795 1.2341 1.2341 1.7136 1.7136 2.0355 2.0355 2.5460 2.5460 2.8247 2.8247 4.8149 4.8149 4.9475 4.9475 5.1474 5.1474 5.7565 5.7565 5.8377 5.8377 9.8859 9.8859 11.5724 11.5724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3031 ( 3008 PWs) bands (ev): -10.3734 -10.3734 -10.2276 -10.2276 0.5074 0.5074 0.9034 0.9034 1.9833 1.9833 2.0807 2.0807 2.3623 2.3623 2.6457 2.6457 4.8278 4.8278 4.9423 4.9423 5.2047 5.2047 5.6151 5.6151 5.8480 5.8480 10.1068 10.1068 11.4233 11.4233 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 3006 PWs) bands (ev): -10.3208 -10.3208 -9.9455 -9.9455 0.2840 0.2840 0.7477 0.7477 1.0683 1.0683 1.8196 1.8196 2.1496 2.1496 2.5530 2.5530 4.7753 4.7753 5.0709 5.0709 5.1811 5.1811 5.7080 5.7080 6.0297 6.0297 10.1432 10.1432 11.1683 11.1684 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1515 ( 3012 PWs) bands (ev): -10.2679 -10.2679 -10.0040 -10.0040 0.3161 0.3161 0.4935 0.4935 1.4677 1.4677 1.8649 1.8649 2.0959 2.0959 2.3981 2.3981 4.7941 4.7941 5.0341 5.0341 5.1784 5.1784 5.7855 5.7855 6.0084 6.0084 10.2575 10.2575 10.7866 10.7866 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3031 ( 3022 PWs) bands (ev): -10.1806 -10.1806 -10.0958 -10.0958 0.1733 0.1733 0.4658 0.4658 1.7190 1.7190 1.9671 1.9671 2.0852 2.0852 2.3792 2.3792 4.7794 4.7794 5.0453 5.0453 5.1987 5.1987 5.7791 5.7791 5.8083 5.8083 9.8454 9.8454 11.1218 11.1218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3013 PWs) bands (ev): -10.1066 -10.1066 -9.9276 -9.9276 -0.1222 -0.1222 0.6561 0.6561 1.2543 1.2543 1.7192 1.7192 1.8312 1.8312 2.1028 2.1028 4.7406 4.7406 5.1082 5.1082 5.1958 5.1958 5.8061 5.8061 5.9709 5.9709 9.6843 9.6843 11.1632 11.1632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1515 ( 3022 PWs) bands (ev): -10.0740 -10.0740 -9.9601 -9.9601 -0.1310 -0.1310 0.3560 0.3560 1.5031 1.5031 1.7763 1.7763 1.9070 1.9070 2.1088 2.1088 4.7363 4.7363 5.0964 5.0964 5.1840 5.1840 5.8228 5.8228 6.0869 6.0869 9.5936 9.5936 10.8885 10.8885 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3031 ( 3010 PWs) bands (ev): -10.0292 -10.0292 -10.0038 -10.0038 -0.1998 -0.1998 0.1869 0.1869 1.5668 1.5668 1.7647 1.7647 2.0700 2.0700 2.2994 2.2994 4.7087 4.7087 5.1020 5.1020 5.1854 5.1854 5.8321 5.8321 6.0558 6.0558 9.5097 9.5097 10.5072 10.5072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 3008 PWs) bands (ev): -10.1203 -10.1203 -9.9147 -9.9147 0.1440 0.1440 0.7009 0.7009 1.1547 1.1547 1.3858 1.3858 1.7547 1.7547 2.1473 2.1473 4.8973 4.8973 5.1034 5.1034 5.1933 5.1933 5.6069 5.6069 5.9494 5.9494 9.7934 9.7934 12.0751 12.0751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1515 ( 3016 PWs) bands (ev): -10.0913 -10.0913 -9.9438 -9.9438 0.1043 0.1043 0.4638 0.4638 1.2053 1.2053 1.6291 1.6291 1.7371 1.7371 2.2130 2.2130 4.8950 4.8950 5.0711 5.0711 5.1774 5.1774 5.6856 5.6856 6.0087 6.0087 10.0098 10.0098 11.3318 11.3318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3031 ( 3036 PWs) bands (ev): -10.0351 -10.0351 -10.0001 -10.0001 0.0489 0.0489 0.3496 0.3496 1.2230 1.2230 1.5303 1.5303 2.0693 2.0693 2.2008 2.2008 4.8936 4.8936 5.0345 5.0345 5.1703 5.1703 5.8350 5.8350 5.9921 5.9921 10.0890 10.0890 11.2298 11.2299 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 3010 PWs) bands (ev): -10.0024 -10.0024 -9.9333 -9.9333 0.0348 0.0348 0.7181 0.7181 1.0579 1.0579 1.5050 1.5050 1.6235 1.6235 1.8316 1.8316 4.9130 4.9130 5.1208 5.1208 5.2110 5.2110 5.6688 5.6688 5.7909 5.7909 9.5426 9.5426 12.3295 12.3295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1515 ( 3027 PWs) bands (ev): -9.9914 -9.9914 -9.9425 -9.9425 0.0618 0.0618 0.5134 0.5134 0.8911 0.8911 1.4588 1.4588 1.8621 1.8621 2.0238 2.0238 4.9031 4.9031 5.0961 5.0961 5.1860 5.1860 5.7595 5.7595 5.9430 5.9430 9.8829 9.8829 11.6195 11.6195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3031 ( 3042 PWs) bands (ev): -9.9670 -9.9670 -9.9651 -9.9651 0.0851 0.0851 0.3412 0.3412 0.8949 0.8949 1.2574 1.2574 2.0880 2.0880 2.1853 2.1853 4.8927 4.8927 5.0782 5.0782 5.1644 5.1644 5.9013 5.9013 6.0659 6.0659 10.2366 10.2366 11.0177 11.0177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1515 ( 2985 PWs) bands (ev): -10.6332 -10.6332 -10.1673 -10.1673 0.0213 0.0213 1.7067 1.7067 2.0631 2.0631 2.2740 2.2740 2.8344 2.8344 3.1666 3.1666 4.7623 4.7623 4.8902 4.8902 5.0441 5.0441 5.7860 5.7860 5.8948 5.8948 9.3067 9.3067 10.6585 10.6585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1515 ( 3020 PWs) bands (ev): -10.4337 -10.4337 -10.0630 -10.0630 0.1484 0.1484 1.0529 1.0529 1.4535 1.4535 1.9998 1.9998 2.5974 2.5974 2.9078 2.9078 4.6795 4.6795 5.0607 5.0607 5.2061 5.2061 5.6131 5.6131 5.8299 5.8299 9.5822 9.5822 11.1725 11.1725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1515 ( 3005 PWs) bands (ev): -10.2025 -10.2025 -9.9699 -9.9699 -0.1572 -0.1572 0.5292 0.5292 1.3122 1.3122 1.9349 1.9349 2.3007 2.3007 2.6035 2.6035 4.5898 4.5898 5.1080 5.1080 5.2287 5.2287 5.7753 5.7753 5.8928 5.8928 9.1767 9.1767 10.7449 10.7449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1515 ( 3012 PWs) bands (ev): -10.2753 -10.2753 -9.9955 -9.9955 0.1198 0.1198 0.6978 0.6978 1.3453 1.3453 1.8024 1.8024 2.2128 2.2128 2.5945 2.5945 4.7601 4.7601 5.0805 5.0805 5.2104 5.2104 5.6339 5.6339 5.9143 5.9143 9.7202 9.7202 11.5580 11.5580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1515 ( 3022 PWs) bands (ev): -10.0868 -10.0868 -9.9463 -9.9463 -0.2135 -0.2135 0.4366 0.4366 1.3776 1.3776 1.7575 1.7575 1.9609 1.9609 2.2891 2.2891 4.7154 4.7154 5.1134 5.1134 5.2003 5.2003 5.7556 5.7556 5.9997 5.9997 9.4103 9.4103 11.1130 11.1130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4207 ev ! total energy = -120.88446376 Ry Harris-Foulkes estimate = -120.88446376 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -21.38653179 Ry hartree contribution = 25.63120808 Ry xc contribution = -48.03378973 Ry ewald contribution = -77.09535031 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file FeBr2.save init_run : 0.84s CPU 1.03s WALL ( 1 calls) electrons : 12.76s CPU 14.84s WALL ( 1 calls) Called by init_run: wfcinit : 0.45s CPU 0.50s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 10.59s CPU 12.25s WALL ( 11 calls) sum_band : 1.89s CPU 1.95s WALL ( 11 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.01s CPU 0.02s WALL ( 11 calls) newd : 0.22s CPU 0.24s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 805 calls) cegterg : 10.03s CPU 10.26s WALL ( 385 calls) Called by sum_band: sum_band:bec : 0.44s CPU 0.44s WALL ( 385 calls) addusdens : 0.14s CPU 0.15s WALL ( 11 calls) Called by *egterg: h_psi : 6.20s CPU 6.45s WALL ( 1341 calls) s_psi : 0.24s CPU 0.22s WALL ( 1341 calls) g_psi : 0.02s CPU 0.02s WALL ( 921 calls) cdiaghg : 3.12s CPU 3.14s WALL ( 1271 calls) cegterg:over : 0.30s CPU 0.29s WALL ( 921 calls) cegterg:upda : 0.18s CPU 0.21s WALL ( 921 calls) cegterg:last : 0.14s CPU 0.11s WALL ( 385 calls) cdiaghg:chol : 0.17s CPU 0.18s WALL ( 1271 calls) cdiaghg:inve : 0.02s CPU 0.04s WALL ( 1271 calls) cdiaghg:para : 0.14s CPU 0.22s WALL ( 2542 calls) Called by h_psi: h_psi:vloc : 5.62s CPU 5.88s WALL ( 1341 calls) h_psi:vnl : 0.57s CPU 0.56s WALL ( 1341 calls) add_vuspsi : 0.29s CPU 0.29s WALL ( 1341 calls) General routines calbec : 0.36s CPU 0.37s WALL ( 1726 calls) fft : 0.04s CPU 0.05s WALL ( 335 calls) ffts : 0.02s CPU 0.01s WALL ( 88 calls) fftw : 6.26s CPU 6.60s WALL ( 138160 calls) interpolate : 0.04s CPU 0.02s WALL ( 88 calls) Parallel routines fft_scatter : 3.27s CPU 3.45s WALL ( 138583 calls) PWSCF : 15.62s CPU 23.41s WALL This run was terminated on: 15:46:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=