Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 2:47 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 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 52 32 9 1497 724 117 Max 53 33 10 1502 745 121 Sum 1891 1159 349 53977 26469 4279 bravais-lattice index = 14 lattice parameter (alat) = 9.2200 a.u. unit-cell volume = 554.2220 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 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)= 9.220043 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 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 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 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 53977 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 26469 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 190, 20) NL pseudopotentials 0.04 Mb ( 95, 28) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1498) G-vector shells 0.00 Mb ( 408) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 190, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.02 Mb ( 28, 2, 20) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 11.99997, renormalised to 12.00000 Starting wfc are 16 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 1.2 secs per-process dynamical memory: 11.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.88E-05, avg # of iterations = 5.4 total cpu time spent up to now is 4.3 secs total energy = -49.71377961 Ry Harris-Foulkes estimate = -49.71790651 Ry estimated scf accuracy < 0.00710202 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-05, avg # of iterations = 2.1 total cpu time spent up to now is 5.4 secs total energy = -49.70700640 Ry Harris-Foulkes estimate = -49.72026046 Ry estimated scf accuracy < 0.06020333 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-05, avg # of iterations = 1.8 total cpu time spent up to now is 6.4 secs total energy = -49.71192233 Ry Harris-Foulkes estimate = -49.71919265 Ry estimated scf accuracy < 0.06754662 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-05, avg # of iterations = 1.4 total cpu time spent up to now is 7.4 secs total energy = -49.71593487 Ry Harris-Foulkes estimate = -49.71601660 Ry estimated scf accuracy < 0.00065274 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-06, avg # of iterations = 1.0 total cpu time spent up to now is 8.4 secs total energy = -49.71599263 Ry Harris-Foulkes estimate = -49.71599886 Ry estimated scf accuracy < 0.00006400 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-07, avg # of iterations = 1.1 total cpu time spent up to now is 9.4 secs total energy = -49.71599548 Ry Harris-Foulkes estimate = -49.71599560 Ry estimated scf accuracy < 0.00000059 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-09, avg # of iterations = 1.6 total cpu time spent up to now is 10.4 secs total energy = -49.71599558 Ry Harris-Foulkes estimate = -49.71599565 Ry estimated scf accuracy < 0.00000075 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-09, avg # of iterations = 1.0 total cpu time spent up to now is 11.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -15.8985 -15.8985 -14.1324 -14.1324 -3.8015 -3.8015 -3.4003 -3.4003 -3.4003 -3.4003 -2.4053 -2.4053 -2.2507 -2.2507 -2.2507 -2.2507 3.8550 3.8550 7.7838 7.7838 occupation numbers 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 k = 0.0000 0.0000 0.2041 ( 3317 PWs) bands (ev): -15.8748 -15.8748 -14.1522 -14.1522 -3.8012 -3.8012 -3.4001 -3.4001 -3.3599 -3.3599 -2.5026 -2.5026 -2.3833 -2.3833 -2.3434 -2.3434 4.3343 4.3343 7.3637 7.3637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0406 0.0406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 3305 PWs) bands (ev): -15.8254 -15.8254 -14.1937 -14.1937 -3.8173 -3.8173 -3.3742 -3.3742 -3.2480 -3.2480 -2.7127 -2.7127 -2.6024 -2.6024 -2.5572 -2.5572 5.3329 5.3329 7.1131 7.1131 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 0.9848 0.9848 0.7008 0.7008 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3316 PWs) bands (ev): -15.7997 -15.7997 -14.2155 -14.2155 -3.8359 -3.8359 -3.3398 -3.3398 -3.1561 -3.1561 -2.8146 -2.8146 -2.7110 -2.7110 -2.6989 -2.6989 5.7764 5.7764 7.3710 7.3710 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 3317 PWs) bands (ev): -15.8748 -15.8748 -14.1522 -14.1522 -3.8012 -3.8012 -3.4001 -3.4001 -3.3599 -3.3599 -2.5026 -2.5026 -2.3833 -2.3833 -2.3434 -2.3434 4.3343 4.3343 7.3636 7.3637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0406 0.0406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3315 PWs) bands (ev): -15.8683 -15.8683 -14.1557 -14.1557 -3.8423 -3.8423 -3.4929 -3.4929 -3.2963 -3.2963 -2.6870 -2.6870 -2.3107 -2.3107 -2.2089 -2.2089 4.4650 4.4650 7.0230 7.0231 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 3312 PWs) bands (ev): -15.8303 -15.8303 -14.1838 -14.1838 -3.9098 -3.9098 -3.5419 -3.5419 -3.4309 -3.4309 -2.6573 -2.6573 -2.3800 -2.3800 -2.2804 -2.2804 5.3007 5.3007 6.7025 6.7025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 3293 PWs) bands (ev): -15.7977 -15.7977 -14.2094 -14.2094 -3.9737 -3.9737 -3.5894 -3.5894 -3.4305 -3.4305 -2.5924 -2.5924 -2.4903 -2.4903 -2.4256 -2.4256 6.0004 6.0004 7.0694 7.0695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9690 0.9690 0.0168 0.0168 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3316 PWs) bands (ev): -15.8047 -15.8047 -14.2054 -14.2054 -3.9619 -3.9619 -3.5511 -3.5511 -3.2606 -3.2606 -2.7486 -2.7486 -2.6774 -2.6774 -2.2544 -2.2544 5.8694 5.8694 7.0357 7.0357 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3325 PWs) bands (ev): -15.8438 -15.8438 -14.1763 -14.1763 -3.8632 -3.8632 -3.4664 -3.4664 -3.2373 -3.2373 -2.7037 -2.7037 -2.6167 -2.6167 -2.2172 -2.2172 4.9880 4.9881 7.0026 7.0027 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 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3305 PWs) bands (ev): -15.8254 -15.8254 -14.1937 -14.1937 -3.8173 -3.8173 -3.3742 -3.3742 -3.2480 -3.2480 -2.7127 -2.7127 -2.6024 -2.6024 -2.5572 -2.5572 5.3329 5.3329 7.1131 7.1131 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 0.9848 0.9848 0.7008 0.7008 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 3312 PWs) bands (ev): -15.8303 -15.8303 -14.1838 -14.1838 -3.9098 -3.9098 -3.5419 -3.5419 -3.4309 -3.4309 -2.6573 -2.6573 -2.3800 -2.3800 -2.2804 -2.2804 5.3007 5.3007 6.7025 6.7025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 3315 PWs) bands (ev): -15.8145 -15.8145 -14.1855 -14.1855 -4.0957 -4.0957 -3.7597 -3.7597 -3.6679 -3.6679 -2.3754 -2.3754 -2.2124 -2.2124 -2.1228 -2.1228 5.7744 5.7744 6.1640 6.1640 occupation numbers 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 k = 0.0000 0.3849-0.7485 ( 3302 PWs) bands (ev): -15.7937 -15.7937 -14.1972 -14.1972 -4.2432 -4.2432 -3.8448 -3.8448 -3.6724 -3.6724 -2.3346 -2.3346 -2.1991 -2.1991 -2.0929 -2.0929 6.1332 6.1332 6.6885 6.6886 occupation numbers 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 k = 0.0000 0.3849-0.5443 ( 3298 PWs) bands (ev): -15.7887 -15.7887 -14.2072 -14.2072 -4.1870 -4.1870 -3.7576 -3.7576 -3.5123 -3.5123 -2.5439 -2.5439 -2.4336 -2.4336 -2.0611 -2.0611 6.3700 6.3700 7.1756 7.1757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4689 0.4689 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 3316 PWs) bands (ev): -15.8047 -15.8047 -14.2054 -14.2054 -3.9619 -3.9619 -3.5511 -3.5511 -3.2606 -3.2606 -2.7486 -2.7486 -2.6774 -2.6774 -2.2544 -2.2544 5.8694 5.8694 7.0357 7.0357 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3316 PWs) bands (ev): -15.7997 -15.7997 -14.2155 -14.2155 -3.8359 -3.8359 -3.3398 -3.3398 -3.1561 -3.1561 -2.8145 -2.8145 -2.7110 -2.7110 -2.6989 -2.6989 5.7764 5.7764 7.3710 7.3710 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 3293 PWs) bands (ev): -15.7977 -15.7977 -14.2094 -14.2094 -3.9737 -3.9737 -3.5894 -3.5894 -3.4305 -3.4305 -2.5924 -2.5924 -2.4903 -2.4903 -2.4256 -2.4256 6.0004 6.0004 7.0694 7.0695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9690 0.9690 0.0168 0.0168 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 3302 PWs) bands (ev): -15.7937 -15.7937 -14.1972 -14.1972 -4.2432 -4.2432 -3.8448 -3.8448 -3.6724 -3.6724 -2.3346 -2.3346 -2.1991 -2.1991 -2.0929 -2.0929 6.1332 6.1332 6.6885 6.6885 occupation numbers 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 k = 0.0000-0.5774-0.4082 ( 3306 PWs) bands (ev): -15.7916 -15.7916 -14.1912 -14.1912 -4.3721 -4.3721 -3.9275 -3.9275 -3.7509 -3.7509 -2.2276 -2.2276 -2.0784 -2.0784 -1.9700 -1.9700 5.8546 5.8546 6.7905 6.7905 occupation numbers 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 k = 0.1667 0.2887-0.2041 ( 3312 PWs) bands (ev): -15.8303 -15.8303 -14.1838 -14.1838 -3.9098 -3.9098 -3.5419 -3.5419 -3.4309 -3.4309 -2.6573 -2.6573 -2.3800 -2.3800 -2.2804 -2.2804 5.3007 5.3007 6.7025 6.7025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3325 PWs) bands (ev): -15.8438 -15.8438 -14.1763 -14.1763 -3.8632 -3.8632 -3.4664 -3.4664 -3.2373 -3.2373 -2.7037 -2.7037 -2.6167 -2.6167 -2.2172 -2.2172 4.9881 4.9881 7.0026 7.0026 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 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3317 PWs) bands (ev): -15.8027 -15.8027 -14.1993 -14.1993 -4.0669 -4.0669 -3.7660 -3.7660 -3.4517 -3.4517 -2.5855 -2.5855 -2.3924 -2.3924 -2.1335 -2.1335 6.1171 6.1171 6.5588 6.5588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9496 0.9496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3308 PWs) bands (ev): -15.7887 -15.7887 -14.2072 -14.2072 -4.1537 -4.1537 -3.8770 -3.8770 -3.3734 -3.3734 -2.7271 -2.7271 -2.2276 -2.2276 -2.1367 -2.1367 6.4838 6.4838 6.9582 6.9582 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3293 PWs) bands (ev): -15.7977 -15.7977 -14.2094 -14.2094 -3.9737 -3.9737 -3.5894 -3.5894 -3.4305 -3.4305 -2.5924 -2.5924 -2.4903 -2.4903 -2.4256 -2.4256 6.0004 6.0004 7.0694 7.0695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9690 0.9690 0.0168 0.0168 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3316 PWs) bands (ev): -15.8047 -15.8047 -14.2054 -14.2054 -3.9619 -3.9619 -3.5511 -3.5511 -3.2606 -3.2606 -2.7486 -2.7486 -2.6774 -2.6774 -2.2544 -2.2544 5.8694 5.8694 7.0357 7.0358 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3317 PWs) bands (ev): -15.8027 -15.8027 -14.1993 -14.1993 -4.0669 -4.0669 -3.7660 -3.7660 -3.4517 -3.4517 -2.5855 -2.5855 -2.3924 -2.3924 -2.1335 -2.1335 6.1171 6.1171 6.5588 6.5588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9496 0.9496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3302 PWs) bands (ev): -15.7937 -15.7937 -14.1972 -14.1972 -4.2432 -4.2432 -3.8448 -3.8448 -3.6724 -3.6724 -2.3346 -2.3346 -2.1991 -2.1991 -2.0929 -2.0929 6.1332 6.1332 6.6885 6.6885 occupation numbers 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 k = 0.1667-0.6736-0.2722 ( 3306 PWs) bands (ev): -15.7867 -15.7867 -14.2011 -14.2011 -4.2884 -4.2884 -3.9556 -3.9556 -3.5330 -3.5330 -2.5371 -2.5371 -2.1216 -2.1216 -2.0031 -2.0031 6.3332 6.3332 7.3379 7.3380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3484 0.3484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 3308 PWs) bands (ev): -15.7887 -15.7887 -14.2072 -14.2072 -4.1537 -4.1537 -3.8770 -3.8770 -3.3734 -3.3734 -2.7271 -2.7271 -2.2276 -2.2276 -2.1367 -2.1367 6.4838 6.4838 6.9582 6.9582 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 3298 PWs) bands (ev): -15.7887 -15.7887 -14.2072 -14.2072 -4.1870 -4.1870 -3.7576 -3.7576 -3.5123 -3.5123 -2.5439 -2.5439 -2.4336 -2.4336 -2.0611 -2.0611 6.3700 6.3700 7.1756 7.1757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4689 0.4689 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3308 PWs) bands (ev): -15.7887 -15.7887 -14.2072 -14.2072 -4.1537 -4.1537 -3.8770 -3.8770 -3.3734 -3.3734 -2.7271 -2.7271 -2.2276 -2.2276 -2.1367 -2.1367 6.4838 6.4838 6.9582 6.9582 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -2.5456 ev ! total energy = -49.71599561 Ry Harris-Foulkes estimate = -49.71599561 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -15.02891378 Ry hartree contribution = 10.72516821 Ry xc contribution = -13.54157955 Ry ewald contribution = -31.87035902 Ry smearing contrib. (-TS) = -0.00031147 Ry convergence has been achieved in 8 iterations Writing output data file BrN.save init_run : 0.40s CPU 0.48s WALL ( 1 calls) electrons : 9.20s CPU 10.35s WALL ( 1 calls) Called by init_run: wfcinit : 0.32s CPU 0.37s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 7.70s CPU 8.59s WALL ( 9 calls) sum_band : 1.39s CPU 1.43s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.03s WALL ( 9 calls) newd : 0.05s CPU 0.05s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 608 calls) cegterg : 7.58s CPU 7.69s WALL ( 288 calls) Called by sum_band: sum_band:bec : 0.03s CPU 0.04s WALL ( 288 calls) addusdens : 0.04s CPU 0.04s WALL ( 9 calls) Called by *egterg: h_psi : 5.84s CPU 5.87s WALL ( 1067 calls) s_psi : 0.03s CPU 0.04s WALL ( 1067 calls) g_psi : 0.00s CPU 0.01s WALL ( 747 calls) cdiaghg : 1.61s CPU 1.69s WALL ( 1003 calls) cegterg:over : 0.11s CPU 0.11s WALL ( 747 calls) cegterg:upda : 0.12s CPU 0.09s WALL ( 747 calls) cegterg:last : 0.05s CPU 0.05s WALL ( 288 calls) cdiaghg:chol : 0.09s CPU 0.10s WALL ( 1003 calls) cdiaghg:inve : 0.02s CPU 0.02s WALL ( 1003 calls) cdiaghg:para : 0.11s CPU 0.13s WALL ( 2006 calls) Called by h_psi: h_psi:vloc : 5.67s CPU 5.74s WALL ( 1067 calls) h_psi:vnl : 0.16s CPU 0.13s WALL ( 1067 calls) add_vuspsi : 0.06s CPU 0.05s WALL ( 1067 calls) General routines calbec : 0.14s CPU 0.10s WALL ( 1355 calls) fft : 0.06s CPU 0.08s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 6.44s CPU 6.54s WALL ( 65840 calls) interpolate : 0.03s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 1.97s CPU 2.03s WALL ( 66185 calls) PWSCF : 10.80s CPU 14.59s WALL This run was terminated on: 16: 3: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=