Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:48 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 59 37 10 2600 1272 186 Max 60 38 11 2607 1301 191 Sum 4315 2713 745 187541 92769 13539 bravais-lattice index = 14 lattice parameter (alat) = 13.9771 a.u. unit-cell volume = 1930.7746 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.977050 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Br 7.00 79.90400 Br( 1.00) N 5.00 14.00670 N( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 13 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 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), 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 = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 187541 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 92769 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 328, 70) NL pseudopotentials 0.32 Mb ( 164, 126) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2606) G-vector shells 0.01 Mb ( 800) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.40 Mb ( 328, 280) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.27 Mb ( 126, 2, 70) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 57.99977, renormalised to 58.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 27.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 6.1 secs total energy = -238.90714719 Ry Harris-Foulkes estimate = -239.62748400 Ry estimated scf accuracy < 0.87113646 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 4.0 total cpu time spent up to now is 10.6 secs total energy = -238.48335528 Ry Harris-Foulkes estimate = -241.95530645 Ry estimated scf accuracy < 15.40734562 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 5.0 total cpu time spent up to now is 15.0 secs total energy = -239.44039921 Ry Harris-Foulkes estimate = -239.57807414 Ry estimated scf accuracy < 0.53492081 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-04, avg # of iterations = 2.0 total cpu time spent up to now is 17.8 secs total energy = -239.52662446 Ry Harris-Foulkes estimate = -239.60352260 Ry estimated scf accuracy < 0.61519416 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-04, avg # of iterations = 1.0 total cpu time spent up to now is 20.6 secs total energy = -239.54181694 Ry Harris-Foulkes estimate = -239.54694291 Ry estimated scf accuracy < 0.04935830 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-05, avg # of iterations = 1.4 total cpu time spent up to now is 23.3 secs total energy = -239.54092709 Ry Harris-Foulkes estimate = -239.54745585 Ry estimated scf accuracy < 0.05299285 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-05, avg # of iterations = 1.0 total cpu time spent up to now is 26.0 secs total energy = -239.54158214 Ry Harris-Foulkes estimate = -239.54892120 Ry estimated scf accuracy < 0.08383841 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-05, avg # of iterations = 1.0 total cpu time spent up to now is 28.6 secs total energy = -239.54503925 Ry Harris-Foulkes estimate = -239.54687545 Ry estimated scf accuracy < 0.02819680 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-05, avg # of iterations = 1.0 total cpu time spent up to now is 31.2 secs total energy = -239.54611678 Ry Harris-Foulkes estimate = -239.54618269 Ry estimated scf accuracy < 0.00226973 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-06, avg # of iterations = 1.0 total cpu time spent up to now is 33.9 secs total energy = -239.54611675 Ry Harris-Foulkes estimate = -239.54613772 Ry estimated scf accuracy < 0.00035639 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-07, avg # of iterations = 1.1 total cpu time spent up to now is 36.5 secs total energy = -239.54612841 Ry Harris-Foulkes estimate = -239.54613002 Ry estimated scf accuracy < 0.00001982 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-08, avg # of iterations = 1.1 total cpu time spent up to now is 39.2 secs total energy = -239.54612954 Ry Harris-Foulkes estimate = -239.54612966 Ry estimated scf accuracy < 0.00000575 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-09, avg # of iterations = 1.2 total cpu time spent up to now is 41.8 secs total energy = -239.54612943 Ry Harris-Foulkes estimate = -239.54612959 Ry estimated scf accuracy < 0.00000246 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-09, avg # of iterations = 1.1 total cpu time spent up to now is 44.6 secs total energy = -239.54612953 Ry Harris-Foulkes estimate = -239.54612955 Ry estimated scf accuracy < 0.00000025 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-10, avg # of iterations = 1.9 total cpu time spent up to now is 47.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11575 PWs) bands (ev): -15.3116 -15.3116 -13.1405 -13.1405 -13.1310 -13.1310 -13.1310 -13.1310 -12.7287 -12.7287 -12.7287 -12.7287 -11.2648 -11.2648 -10.9918 -10.9918 -10.8647 -10.8647 -4.4170 -4.4170 -4.3440 -4.3440 -4.3440 -4.3440 -1.9724 -1.9724 -1.9724 -1.9724 -1.7670 -1.7670 -0.7340 -0.7340 -0.6700 -0.6700 -0.5771 -0.5771 -0.5771 -0.5771 -0.3471 -0.3471 -0.3471 -0.3471 -0.2190 -0.2190 -0.2190 -0.2190 0.0183 0.0183 0.4964 0.4964 0.7334 0.7334 0.7334 0.7334 0.8001 0.8001 0.8063 0.8063 0.8317 0.8317 0.8317 0.8317 0.9485 0.9485 0.9485 0.9485 3.1090 3.1090 3.3447 3.3447 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 0.0694 0.0694 0.0694 0.0694 0.0006 0.0006 0.0004 0.0004 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 11516 PWs) bands (ev): -15.2947 -15.2947 -13.2049 -13.2049 -13.1134 -13.1134 -13.1073 -13.1073 -12.7590 -12.7590 -12.7589 -12.7589 -11.1779 -11.1779 -10.9936 -10.9936 -10.8756 -10.8756 -4.4786 -4.4786 -4.2774 -4.2774 -4.2298 -4.2298 -1.8477 -1.8477 -1.8032 -1.8032 -1.6072 -1.6072 -0.8948 -0.8948 -0.8751 -0.8751 -0.8233 -0.8233 -0.5177 -0.5177 -0.5005 -0.5005 -0.2646 -0.2646 -0.1285 -0.1285 -0.0962 -0.0962 0.0261 0.0261 0.3700 0.3700 0.5495 0.5495 0.5948 0.5948 0.6156 0.6156 0.6873 0.6873 0.7848 0.7848 0.8242 0.8242 0.8539 0.8539 0.9291 0.9291 2.9221 2.9221 3.5369 3.5369 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 0.9995 0.9995 0.9977 0.9977 0.6885 0.6885 0.0017 0.0017 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 11618 PWs) bands (ev): -15.2773 -15.2773 -13.2718 -13.2718 -13.0850 -13.0850 -13.0788 -13.0788 -12.7939 -12.7939 -12.7938 -12.7938 -11.0909 -11.0909 -10.9903 -10.9903 -10.8954 -10.8954 -4.5739 -4.5739 -4.1608 -4.1608 -4.1011 -4.1011 -1.7156 -1.7156 -1.5570 -1.5570 -1.4235 -1.4235 -1.0141 -1.0141 -0.9664 -0.9664 -0.9553 -0.9553 -0.9072 -0.9072 -0.7229 -0.7229 -0.1156 -0.1156 -0.0803 -0.0803 0.0706 0.0706 0.1553 0.1553 0.2910 0.2910 0.3301 0.3301 0.4238 0.4238 0.4728 0.4728 0.4895 0.4895 0.7876 0.7876 0.8149 0.8149 0.8565 0.8565 0.8876 0.8876 2.5705 2.5705 3.8242 3.8242 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 0.0014 0.0014 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 11516 PWs) bands (ev): -15.2947 -15.2947 -13.2049 -13.2049 -13.1134 -13.1134 -13.1073 -13.1073 -12.7590 -12.7590 -12.7589 -12.7589 -11.1779 -11.1779 -10.9936 -10.9936 -10.8756 -10.8756 -4.4786 -4.4786 -4.2774 -4.2774 -4.2298 -4.2298 -1.8477 -1.8477 -1.8032 -1.8032 -1.6072 -1.6072 -0.8948 -0.8948 -0.8751 -0.8751 -0.8233 -0.8233 -0.5177 -0.5177 -0.5005 -0.5005 -0.2646 -0.2646 -0.1285 -0.1285 -0.0962 -0.0962 0.0261 0.0261 0.3700 0.3700 0.5495 0.5495 0.5948 0.5948 0.6156 0.6156 0.6873 0.6873 0.7848 0.7848 0.8242 0.8242 0.8539 0.8539 0.9291 0.9291 2.9221 2.9221 3.5369 3.5369 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 0.9995 0.9995 0.9977 0.9977 0.6885 0.6885 0.0017 0.0017 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 11522 PWs) bands (ev): -15.2893 -15.2893 -13.1573 -13.1573 -13.1406 -13.1406 -13.1354 -13.1354 -12.8122 -12.8122 -12.7261 -12.7261 -11.1454 -11.1454 -10.9952 -10.9952 -10.8810 -10.8810 -4.3736 -4.3736 -4.3007 -4.3007 -4.2741 -4.2741 -1.8441 -1.8441 -1.7317 -1.7317 -1.5207 -1.5207 -1.1562 -1.1562 -0.8257 -0.8257 -0.6412 -0.6412 -0.5822 -0.5822 -0.3896 -0.3896 -0.3311 -0.3311 -0.2692 -0.2692 -0.0533 -0.0533 0.0246 0.0246 0.2895 0.2895 0.3569 0.3569 0.6277 0.6277 0.6375 0.6375 0.7070 0.7070 0.7603 0.7603 0.8082 0.8082 0.8146 0.8146 0.8798 0.8798 3.2717 3.2717 3.4799 3.4799 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 0.9944 0.9944 0.9885 0.9885 0.3413 0.3413 0.0102 0.0102 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 11516 PWs) bands (ev): -15.2720 -15.2720 -13.2204 -13.2204 -13.1202 -13.1202 -13.1135 -13.1135 -12.8415 -12.8415 -12.7557 -12.7557 -11.0468 -11.0468 -10.9941 -10.9941 -10.9101 -10.9101 -4.4337 -4.4337 -4.2212 -4.2212 -4.1554 -4.1554 -1.6883 -1.6883 -1.5662 -1.5662 -1.2909 -1.2909 -1.2332 -1.2332 -0.9569 -0.9569 -0.8330 -0.8330 -0.7112 -0.7112 -0.4800 -0.4800 -0.4045 -0.4045 -0.2183 -0.2183 -0.1235 -0.1235 -0.0011 -0.0011 0.1259 0.1259 0.3447 0.3447 0.5070 0.5070 0.5820 0.5820 0.5924 0.5924 0.7127 0.7127 0.7451 0.7451 0.7935 0.7935 0.8635 0.8635 3.0741 3.0741 3.6747 3.6747 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 0.9998 0.9998 0.9996 0.9996 0.2545 0.2545 0.0305 0.0305 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 11524 PWs) bands (ev): -15.2776 -15.2776 -13.2226 -13.2226 -13.1446 -13.1446 -13.0817 -13.0817 -12.7938 -12.7938 -12.7817 -12.7817 -11.0840 -11.0840 -10.9944 -10.9944 -10.8967 -10.8967 -4.4514 -4.4514 -4.2812 -4.2812 -4.1248 -4.1248 -1.6909 -1.6909 -1.6098 -1.6098 -1.4130 -1.4130 -1.1537 -1.1537 -1.0105 -1.0105 -0.8364 -0.8364 -0.5890 -0.5890 -0.4777 -0.4777 -0.3845 -0.3845 -0.3066 -0.3066 -0.0317 -0.0317 0.0822 0.0822 0.2462 0.2462 0.3905 0.3905 0.4551 0.4551 0.5679 0.5679 0.6789 0.6789 0.7154 0.7154 0.7271 0.7271 0.7681 0.7681 0.9060 0.9060 3.0289 3.0289 3.5092 3.5092 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 0.9999 0.9999 0.8042 0.8042 0.2192 0.2192 0.1062 0.1062 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 11618 PWs) bands (ev): -15.2773 -15.2773 -13.2718 -13.2718 -13.0850 -13.0850 -13.0788 -13.0788 -12.7939 -12.7939 -12.7938 -12.7938 -11.0909 -11.0909 -10.9903 -10.9903 -10.8954 -10.8954 -4.5739 -4.5739 -4.1608 -4.1608 -4.1011 -4.1011 -1.7156 -1.7156 -1.5570 -1.5570 -1.4235 -1.4235 -1.0141 -1.0141 -0.9664 -0.9664 -0.9553 -0.9553 -0.9072 -0.9072 -0.7229 -0.7229 -0.1156 -0.1156 -0.0803 -0.0803 0.0706 0.0706 0.1553 0.1553 0.2910 0.2910 0.3301 0.3301 0.4238 0.4238 0.4728 0.4728 0.4895 0.4895 0.7876 0.7876 0.8149 0.8149 0.8565 0.8565 0.8876 0.8876 2.5705 2.5705 3.8242 3.8242 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 0.0014 0.0014 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 11516 PWs) bands (ev): -15.2720 -15.2720 -13.2204 -13.2204 -13.1202 -13.1202 -13.1135 -13.1135 -12.8415 -12.8415 -12.7557 -12.7557 -11.0468 -11.0468 -10.9941 -10.9941 -10.9101 -10.9101 -4.4337 -4.4337 -4.2212 -4.2212 -4.1554 -4.1554 -1.6883 -1.6883 -1.5662 -1.5662 -1.2909 -1.2909 -1.2332 -1.2332 -0.9569 -0.9569 -0.8330 -0.8330 -0.7112 -0.7112 -0.4800 -0.4800 -0.4045 -0.4045 -0.2183 -0.2183 -0.1235 -0.1235 -0.0011 -0.0011 0.1259 0.1259 0.3447 0.3447 0.5070 0.5070 0.5820 0.5820 0.5924 0.5924 0.7127 0.7127 0.7451 0.7451 0.7935 0.7935 0.8635 0.8635 3.0741 3.0741 3.6747 3.6747 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 0.9998 0.9998 0.9996 0.9996 0.2545 0.2545 0.0305 0.0305 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 11574 PWs) bands (ev): -15.2667 -15.2667 -13.1592 -13.1592 -13.1449 -13.1449 -13.1398 -13.1398 -12.9117 -12.9117 -12.7235 -12.7235 -10.9986 -10.9986 -10.9887 -10.9887 -10.9382 -10.9382 -4.3243 -4.3243 -4.2553 -4.2553 -4.1735 -4.1735 -1.7438 -1.7438 -1.7207 -1.7207 -1.1004 -1.1004 -0.9925 -0.9925 -0.9603 -0.9603 -0.7584 -0.7584 -0.7181 -0.7181 -0.5824 -0.5824 -0.3797 -0.3797 -0.3657 -0.3657 -0.1679 -0.1679 -0.1572 -0.1572 -0.0059 -0.0059 0.3494 0.3494 0.4609 0.4609 0.5256 0.5256 0.6952 0.6952 0.7333 0.7333 0.7461 0.7461 0.7722 0.7722 0.8425 0.8425 3.3946 3.3947 3.5945 3.5945 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 0.5535 0.5535 0.0701 0.0701 0.0285 0.0285 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 11516 PWs) bands (ev): -15.2720 -15.2720 -13.2204 -13.2204 -13.1202 -13.1202 -13.1135 -13.1135 -12.8415 -12.8415 -12.7557 -12.7557 -11.0468 -11.0468 -10.9941 -10.9941 -10.9101 -10.9101 -4.4337 -4.4337 -4.2212 -4.2212 -4.1554 -4.1554 -1.6883 -1.6883 -1.5662 -1.5662 -1.2909 -1.2909 -1.2332 -1.2332 -0.9569 -0.9569 -0.8330 -0.8330 -0.7112 -0.7112 -0.4800 -0.4800 -0.4045 -0.4045 -0.2183 -0.2183 -0.1235 -0.1235 -0.0011 -0.0011 0.1259 0.1259 0.3447 0.3447 0.5070 0.5070 0.5820 0.5820 0.5924 0.5924 0.7127 0.7127 0.7451 0.7451 0.7935 0.7935 0.8635 0.8635 3.0741 3.0741 3.6747 3.6747 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 0.9998 0.9998 0.9996 0.9996 0.2545 0.2545 0.0305 0.0305 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 11524 PWs) bands (ev): -15.2776 -15.2776 -13.2226 -13.2226 -13.1446 -13.1446 -13.0817 -13.0817 -12.7938 -12.7938 -12.7817 -12.7817 -11.0840 -11.0840 -10.9944 -10.9944 -10.8967 -10.8967 -4.4514 -4.4514 -4.2812 -4.2812 -4.1248 -4.1248 -1.6909 -1.6909 -1.6098 -1.6098 -1.4130 -1.4130 -1.1537 -1.1537 -1.0105 -1.0105 -0.8364 -0.8364 -0.5890 -0.5890 -0.4777 -0.4777 -0.3845 -0.3845 -0.3066 -0.3066 -0.0317 -0.0317 0.0822 0.0822 0.2462 0.2462 0.3905 0.3905 0.4551 0.4551 0.5679 0.5679 0.6789 0.6789 0.7154 0.7154 0.7271 0.7271 0.7681 0.7681 0.9060 0.9060 3.0289 3.0289 3.5092 3.5092 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 0.9999 0.9999 0.8042 0.8042 0.2192 0.2192 0.1062 0.1062 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 11516 PWs) bands (ev): -15.2664 -15.2664 -13.1729 -13.1729 -13.1526 -13.1526 -13.1475 -13.1475 -12.8350 -12.8350 -12.7701 -12.7701 -10.9937 -10.9937 -10.9936 -10.9936 -10.9398 -10.9398 -4.3317 -4.3317 -4.2437 -4.2437 -4.1993 -4.1993 -1.5796 -1.5796 -1.5702 -1.5702 -1.3242 -1.3242 -1.0782 -1.0782 -1.0012 -1.0012 -0.8368 -0.8368 -0.6978 -0.6978 -0.4538 -0.4538 -0.3955 -0.3955 -0.3287 -0.3287 -0.3153 -0.3153 -0.1688 -0.1688 0.1950 0.1950 0.3444 0.3444 0.4467 0.4467 0.5688 0.5688 0.6246 0.6246 0.7023 0.7023 0.7345 0.7345 0.7857 0.7857 0.8223 0.8223 3.4006 3.4006 3.6170 3.6170 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 0.9999 0.9999 0.9955 0.9955 0.4230 0.4230 0.0643 0.0643 0.0016 0.0016 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.6981 ev ! total energy = -239.54612954 Ry Harris-Foulkes estimate = -239.54612955 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -43.89912450 Ry hartree contribution = 42.52461628 Ry xc contribution = -68.24075667 Ry ewald contribution = -169.92918906 Ry smearing contrib. (-TS) = -0.00167560 Ry convergence has been achieved in 15 iterations Writing output data file SexBr3Nx2.save init_run : 1.21s CPU 1.28s WALL ( 1 calls) electrons : 43.51s CPU 44.22s WALL ( 1 calls) Called by init_run: wfcinit : 0.99s CPU 1.03s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 35.63s CPU 36.17s WALL ( 15 calls) sum_band : 7.21s CPU 7.30s WALL ( 15 calls) v_of_rho : 0.16s CPU 0.18s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.14s CPU 0.16s WALL ( 16 calls) newd : 0.27s CPU 0.28s WALL ( 16 calls) mix_rho : 0.12s CPU 0.12s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 403 calls) cegterg : 35.07s CPU 35.42s WALL ( 195 calls) Called by sum_band: sum_band:bec : 0.16s CPU 0.15s WALL ( 195 calls) addusdens : 0.27s CPU 0.27s WALL ( 15 calls) Called by *egterg: h_psi : 26.14s CPU 26.48s WALL ( 542 calls) s_psi : 0.54s CPU 0.53s WALL ( 542 calls) g_psi : 0.02s CPU 0.03s WALL ( 334 calls) cdiaghg : 6.13s CPU 6.15s WALL ( 529 calls) cegterg:over : 1.01s CPU 0.99s WALL ( 334 calls) cegterg:upda : 0.64s CPU 0.65s WALL ( 334 calls) cegterg:last : 0.40s CPU 0.37s WALL ( 195 calls) cdiaghg:chol : 0.29s CPU 0.28s WALL ( 529 calls) cdiaghg:inve : 0.16s CPU 0.16s WALL ( 529 calls) cdiaghg:para : 0.31s CPU 0.33s WALL ( 1058 calls) Called by h_psi: h_psi:vloc : 24.49s CPU 24.84s WALL ( 542 calls) h_psi:vnl : 1.55s CPU 1.57s WALL ( 542 calls) add_vuspsi : 0.60s CPU 0.60s WALL ( 542 calls) General routines calbec : 1.31s CPU 1.35s WALL ( 737 calls) fft : 0.43s CPU 0.41s WALL ( 480 calls) ffts : 0.08s CPU 0.05s WALL ( 124 calls) fftw : 28.76s CPU 29.17s WALL ( 148120 calls) interpolate : 0.16s CPU 0.16s WALL ( 124 calls) Parallel routines fft_scatter : 18.00s CPU 18.57s WALL ( 148724 calls) PWSCF : 48.18s CPU 50.77s WALL This run was terminated on: 4:22:39 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=