Program PWSCF v.5.1.1 starts on 30Oct2015 at 14:24:31 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 18 5 1054 416 69 Max 35 19 6 1059 431 74 Sum 1649 885 277 50685 20197 3407 bravais-lattice index = 14 lattice parameter (alat) = 8.0049 a.u. unit-cell volume = 512.9374 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.004879 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for N read from file: /home/autes/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 PseudoPot. # 2 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 Al read from file: /home/autes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) B 3.00 10.81100 B( 1.00) Al 3.00 26.98150 Al( 1.00) 24 Sym. Ops. (no 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6s_d 6S4 -6S4 -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 0.00 1.41 -1.41 G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.41 1.41 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 8C3 5 7 8 6 12 9 10 11 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 6S4 15 16 20 19 23 24 -E -1 -8C3 -5 -7 -8 -6 -12 -9 -10 -11 -6S4 -15 -16 -20 -19 -23 -24 Cartesian axes number of k points= 20 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 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 50685 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 20197 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 116, 40) NL pseudopotentials 0.15 Mb ( 58, 172) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 1059) G-vector shells 0.00 Mb ( 286) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 116, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.21 Mb ( 172, 2, 40) Arrays for rho mixing 0.25 Mb ( 2025, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 31.99290, renormalised to 32.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 37.9 secs per-process dynamical memory: 37.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 43.4 secs total energy = -103.58881407 Ry Harris-Foulkes estimate = -104.44187197 Ry estimated scf accuracy < 2.15228281 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.73E-03, avg # of iterations = 2.0 total cpu time spent up to now is 46.6 secs total energy = -103.82048602 Ry Harris-Foulkes estimate = -103.85589756 Ry estimated scf accuracy < 0.14564191 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.55E-04, avg # of iterations = 3.1 total cpu time spent up to now is 49.8 secs total energy = -103.83722797 Ry Harris-Foulkes estimate = -103.83926786 Ry estimated scf accuracy < 0.03209275 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-04, avg # of iterations = 2.3 total cpu time spent up to now is 52.4 secs total energy = -103.83878172 Ry Harris-Foulkes estimate = -103.83855437 Ry estimated scf accuracy < 0.00244896 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.65E-06, avg # of iterations = 4.2 total cpu time spent up to now is 55.6 secs total energy = -103.83892960 Ry Harris-Foulkes estimate = -103.83900087 Ry estimated scf accuracy < 0.00018402 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.75E-07, avg # of iterations = 2.6 total cpu time spent up to now is 58.7 secs total energy = -103.83895933 Ry Harris-Foulkes estimate = -103.83897812 Ry estimated scf accuracy < 0.00003969 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 2.4 total cpu time spent up to now is 61.8 secs total energy = -103.83896648 Ry Harris-Foulkes estimate = -103.83897926 Ry estimated scf accuracy < 0.00002492 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.79E-08, avg # of iterations = 2.0 total cpu time spent up to now is 64.7 secs total energy = -103.83897242 Ry Harris-Foulkes estimate = -103.83897357 Ry estimated scf accuracy < 0.00000237 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.42E-09, avg # of iterations = 2.1 total cpu time spent up to now is 67.5 secs total energy = -103.83897299 Ry Harris-Foulkes estimate = -103.83897302 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.98E-10, avg # of iterations = 2.4 total cpu time spent up to now is 70.3 secs total energy = -103.83897302 Ry Harris-Foulkes estimate = -103.83897301 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.75E-11, avg # of iterations = 1.9 total cpu time spent up to now is 72.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -8.4051 -8.4051 -5.3340 -5.3340 -5.3340 -5.3340 -5.3321 -5.3321 0.8166 0.8166 2.1848 2.1848 2.1848 2.1848 4.6781 4.6781 4.6781 4.6781 4.6832 4.6832 5.3575 5.3575 5.3575 5.3575 5.3579 5.3579 7.2028 7.2028 7.2219 7.2219 7.2219 7.2219 10.7987 10.7987 10.7987 10.7987 10.8018 10.8018 11.4471 11.4471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2529 PWs) bands (ev): -8.2558 -8.2558 -5.6403 -5.6403 -5.3163 -5.3163 -5.3142 -5.3142 1.0459 1.0459 2.3423 2.3423 2.4533 2.4533 4.3516 4.3516 4.5345 4.5345 4.5383 4.5383 5.0635 5.0635 5.3251 5.3251 5.3278 5.3278 6.6583 6.6583 7.0396 7.0396 7.0511 7.0511 11.0586 11.0586 11.4485 11.4485 11.4509 11.4509 12.1390 12.1390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 2517 PWs) bands (ev): -7.8224 -7.8224 -6.3566 -6.3566 -5.2801 -5.2801 -5.2769 -5.2769 1.5817 1.5817 2.7933 2.7933 3.1603 3.1603 3.6438 3.6438 4.1559 4.1559 4.1620 4.1620 4.3584 4.3584 5.5175 5.5175 5.5356 5.5356 5.5389 5.5389 6.6120 6.6120 6.6206 6.6206 11.9348 11.9348 12.9021 12.9021 12.9035 12.9035 13.3104 13.3104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2560 PWs) bands (ev): -7.1714 -7.1714 -7.1362 -7.1362 -5.2616 -5.2616 -5.2580 -5.2580 2.0124 2.0124 3.0312 3.0312 3.3361 3.3361 3.6967 3.6967 3.9690 3.9690 3.9761 3.9761 4.1396 4.1396 4.4667 4.4667 5.8315 5.8315 5.8355 5.8355 6.2392 6.2392 6.2427 6.2427 12.6394 12.6394 13.8647 13.8647 13.8812 13.8812 13.8825 13.8825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2544 PWs) bands (ev): -8.1098 -8.1097 -5.6174 -5.6167 -5.5810 -5.5798 -5.3159 -5.3136 1.2265 1.2268 2.5055 2.5061 2.5594 2.5602 3.7390 3.7418 4.6149 4.6162 4.6300 4.6301 4.9491 4.9508 5.2798 5.2847 5.4214 5.4214 5.9649 5.9663 6.8527 6.8551 7.2085 7.2085 11.4960 11.4978 11.7756 11.7767 11.8779 11.8795 12.7464 12.7471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 2536 PWs) bands (ev): -7.6868 -7.6866 -6.2743 -6.2734 -5.4978 -5.4951 -5.3318 -5.3286 1.6234 1.6244 2.7447 2.7477 3.0383 3.0391 3.0702 3.0726 4.1053 4.1061 4.5752 4.5769 4.8951 4.8961 5.0550 5.0558 5.4138 5.4172 5.6332 5.6389 6.3863 6.3891 6.9308 6.9331 12.3245 12.3251 12.9168 12.9178 13.1975 13.1989 13.8374 13.8393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 2530 PWs) bands (ev): -7.0570 -7.0564 -7.0196 -7.0192 -5.3968 -5.3955 -5.3873 -5.3866 1.8815 1.8837 2.6061 2.6077 3.3246 3.3267 3.3398 3.3413 3.8378 3.8386 3.9345 3.9361 4.8176 4.8202 4.8289 4.8323 5.6182 5.6184 5.9400 5.9443 6.1970 6.1982 6.4410 6.4456 13.0078 13.0094 13.8247 13.8269 14.1239 14.1253 14.3447 14.3466 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 2546 PWs) bands (ev): -7.2977 -7.2971 -6.0893 -6.0888 -6.0073 -6.0063 -5.4938 -5.4906 1.7029 1.7047 2.4049 2.4078 2.8006 2.8020 3.1486 3.1491 3.8698 3.8705 4.4037 4.4039 4.5833 4.5855 5.4092 5.4128 5.8662 5.8667 5.8910 5.8935 5.9476 5.9536 7.0458 7.0460 12.9277 12.9286 13.8304 13.8309 14.1221 14.1245 14.7409 14.7430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 2538 PWs) bands (ev): -6.7350 -6.7338 -6.6923 -6.6916 -5.7663 -5.7644 -5.7417 -5.7406 1.7101 1.7122 2.2449 2.2464 2.9959 2.9971 3.1617 3.1623 3.7554 3.7569 3.7646 3.7648 4.9211 4.9216 5.1982 5.2009 5.9198 5.9214 5.9297 5.9317 6.5480 6.5483 6.7128 6.7165 13.7313 13.7326 14.0518 14.0546 14.9624 14.9648 15.1238 15.1245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2496 PWs) bands (ev): -6.3302 -6.3302 -6.2539 -6.2539 -6.1956 -6.1956 -6.1944 -6.1944 1.6852 1.6852 2.2475 2.2475 2.7374 2.7374 2.7384 2.7384 4.2570 4.2570 4.2669 4.2669 4.2680 4.2680 4.6041 4.6041 6.3947 6.3947 6.3967 6.3967 6.6057 6.6057 6.7558 6.7558 14.2218 14.2218 14.3457 14.3457 14.9837 14.9837 14.9864 14.9864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2557 PWs) bands (ev): -7.9672 -7.9672 -5.6085 -5.6085 -5.5566 -5.5541 -5.5541 -5.5541 1.3035 1.3035 2.5241 2.5243 2.5248 2.5248 3.8116 3.8116 4.3423 4.3445 4.3445 4.3461 5.2839 5.2868 5.2885 5.2885 5.3295 5.3295 5.6429 5.6429 7.0509 7.0509 7.0644 7.0644 11.6847 11.6847 12.2022 12.2029 12.2040 12.2040 13.2373 13.2373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2520 PWs) bands (ev): -7.5558 -7.5556 -6.2029 -6.2016 -5.5347 -5.5340 -5.5028 -5.5014 1.4400 1.4408 2.3739 2.3760 2.6883 2.6887 3.4688 3.4694 4.1660 4.1683 4.3170 4.3189 4.9724 4.9746 5.3356 5.3368 5.4236 5.4272 5.7786 5.7797 6.6831 6.6831 6.8430 6.8451 12.4407 12.4408 13.1633 13.1639 13.3706 13.3711 14.1665 14.1682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2514 PWs) bands (ev): -6.9509 -6.9499 -6.9085 -6.9082 -5.5077 -5.5070 -5.4758 -5.4743 1.4842 1.4855 2.2657 2.2687 2.9448 2.9451 3.3497 3.3505 3.7795 3.7817 4.2140 4.2169 5.0359 5.0376 5.2325 5.2362 6.0059 6.0065 6.0593 6.0622 6.2203 6.2243 6.3547 6.3548 13.1388 13.1411 13.8539 13.8568 14.3287 14.3289 14.6658 14.6682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2534 PWs) bands (ev): -7.1823 -7.1818 -6.0544 -6.0539 -5.9707 -5.9696 -5.6046 -5.6018 1.2178 1.2188 2.0232 2.0252 2.2577 2.2578 3.1134 3.1135 4.0411 4.0427 4.9101 4.9115 4.9664 4.9671 5.5844 5.5857 5.9048 5.9061 6.0654 6.0690 6.3516 6.3534 6.9711 6.9712 12.8439 12.8444 14.0162 14.0167 14.1114 14.1134 14.7258 14.7261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2534 PWs) bands (ev): -6.6560 -6.6546 -6.6013 -6.6008 -5.8048 -5.8036 -5.7573 -5.7558 1.1344 1.1354 1.8439 1.8463 2.3876 2.3883 2.5251 2.5256 4.2580 4.2593 4.6941 4.6965 5.5116 5.5128 5.6378 5.6389 6.0478 6.0501 6.0686 6.0716 6.5212 6.5218 6.6750 6.6787 13.3783 13.3794 14.1882 14.1907 14.9684 14.9690 15.1822 15.1836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2524 PWs) bands (ev): -6.3073 -6.3073 -6.1955 -6.1955 -6.1547 -6.1547 -6.1536 -6.1536 1.0750 1.0750 1.8668 1.8668 2.0442 2.0442 2.0454 2.0454 4.7740 4.7740 5.0615 5.0615 5.0627 5.0627 5.3475 5.3475 6.4199 6.4199 6.4229 6.4229 6.6223 6.6223 6.7575 6.7575 13.4715 13.4715 14.6674 14.6674 15.0869 15.0869 15.0894 15.0894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2509 PWs) bands (ev): -6.8601 -6.8601 -6.0115 -6.0115 -5.8958 -5.8934 -5.8934 -5.8933 0.7069 0.7069 1.5589 1.5613 1.5616 1.5616 2.2631 2.2631 4.9786 4.9786 5.5183 5.5183 5.5195 5.5208 6.0169 6.0213 6.0226 6.0226 6.2974 6.2974 6.7669 6.7669 6.7809 6.7810 12.7013 12.7013 14.6217 14.6217 14.6220 14.6225 14.7699 14.7699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 2508 PWs) bands (ev): -6.4468 -6.4456 -6.3639 -6.3637 -5.9212 -5.9207 -5.8550 -5.8537 0.5222 0.5226 1.2861 1.2877 1.5872 1.5873 1.7034 1.7042 5.2423 5.2441 5.7627 5.7645 5.9920 5.9921 6.0916 6.0923 6.4469 6.4488 6.4539 6.4552 6.5421 6.5449 6.5941 6.5943 12.7418 12.7421 14.6185 14.6202 15.1443 15.1461 15.2336 15.2349 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 2512 PWs) bands (ev): -6.2502 -6.2502 -6.0820 -6.0820 -6.0693 -6.0693 -6.0682 -6.0682 0.3184 0.3184 1.2110 1.2110 1.2446 1.2446 1.2462 1.2462 5.8158 5.8158 6.0426 6.0426 6.0478 6.0478 6.3344 6.3344 6.5081 6.5081 6.5153 6.5153 6.6598 6.6598 6.7579 6.7579 12.4732 12.4732 14.9502 14.9502 15.1136 15.1136 15.1152 15.1152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2512 PWs) bands (ev): -6.2182 -6.2182 -6.0246 -6.0246 -6.0246 -6.0246 -6.0230 -6.0230 0.0216 0.0216 0.9398 0.9398 0.9398 0.9398 0.9424 0.9424 6.3225 6.3225 6.3306 6.3306 6.3306 6.3306 6.6742 6.6742 6.6857 6.6857 6.6857 6.6857 6.7547 6.7547 6.7547 6.7547 11.9976 11.9976 14.9993 14.9993 15.0011 15.0011 15.0011 15.0011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3385 ev ! total energy = -103.83897303 Ry Harris-Foulkes estimate = -103.83897302 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -0.67705205 Ry hartree contribution = 21.10914604 Ry xc contribution = -34.35421350 Ry ewald contribution = -89.91685352 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Al3BN4.save init_run : 6.35s CPU 18.06s WALL ( 1 calls) electrons : 32.83s CPU 35.02s WALL ( 1 calls) Called by init_run: wfcinit : 1.37s CPU 2.38s WALL ( 1 calls) potinit : 0.23s CPU 1.55s WALL ( 1 calls) Called by electrons: c_bands : 25.58s CPU 25.88s WALL ( 11 calls) sum_band : 4.64s CPU 5.00s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.99s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.12s CPU 0.60s WALL ( 12 calls) newd : 2.29s CPU 2.62s WALL ( 12 calls) mix_rho : 0.24s CPU 1.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.10s WALL ( 460 calls) cegterg : 24.18s CPU 24.40s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.59s CPU 0.67s WALL ( 220 calls) addusdens : 0.61s CPU 0.63s WALL ( 11 calls) Called by *egterg: h_psi : 14.26s CPU 15.10s WALL ( 797 calls) s_psi : 2.14s CPU 2.18s WALL ( 797 calls) g_psi : 0.01s CPU 0.02s WALL ( 557 calls) cdiaghg : 4.85s CPU 4.79s WALL ( 777 calls) cegterg:over : 1.72s CPU 1.53s WALL ( 557 calls) cegterg:upda : 0.09s CPU 0.24s WALL ( 557 calls) cegterg:last : 0.05s CPU 0.12s WALL ( 220 calls) Called by h_psi: h_psi:vloc : 9.61s CPU 9.90s WALL ( 797 calls) h_psi:vnl : 4.63s CPU 5.17s WALL ( 797 calls) add_vuspsi : 1.40s CPU 1.70s WALL ( 797 calls) General routines calbec : 4.39s CPU 4.53s WALL ( 1017 calls) fft : 0.31s CPU 1.39s WALL ( 356 calls) ffts : 0.03s CPU 0.16s WALL ( 92 calls) fftw : 10.93s CPU 11.24s WALL ( 108236 calls) interpolate : 0.07s CPU 0.20s WALL ( 92 calls) Parallel routines fft_scatter : 7.92s CPU 8.08s WALL ( 108684 calls) PWSCF : 0m45.61s CPU 1m16.07s WALL This run was terminated on: 14:25:46 30Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=