Program PWSCF v.5.1.1 starts on 30Oct2015 at 15:12:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 28 15 4 800 311 50 Max 29 16 5 805 334 55 Sum 1369 749 221 38497 15419 2517 bravais-lattice index = 14 lattice parameter (alat) = 7.2962 a.u. unit-cell volume = 388.4149 (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)= 7.296232 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 = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 Dense grid: 38497 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 15419 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 88, 40) NL pseudopotentials 0.09 Mb ( 44, 132) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 802) G-vector shells 0.00 Mb ( 227) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 88, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.16 Mb ( 132, 2, 40) Arrays for rho mixing 0.25 Mb ( 2025, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 31.99686, renormalised to 32.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 43.2 secs per-process dynamical memory: 34.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 48.2 secs total energy = -106.13217792 Ry Harris-Foulkes estimate = -106.63942211 Ry estimated scf accuracy < 1.35629669 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.24E-03, avg # of iterations = 2.0 total cpu time spent up to now is 51.6 secs total energy = -106.23329622 Ry Harris-Foulkes estimate = -106.27197138 Ry estimated scf accuracy < 0.14763095 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.61E-04, avg # of iterations = 3.1 total cpu time spent up to now is 54.2 secs total energy = -106.24730714 Ry Harris-Foulkes estimate = -106.25393380 Ry estimated scf accuracy < 0.03527547 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 2.1 total cpu time spent up to now is 56.1 secs total energy = -106.24989244 Ry Harris-Foulkes estimate = -106.25082408 Ry estimated scf accuracy < 0.00256185 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.01E-06, avg # of iterations = 4.8 total cpu time spent up to now is 58.9 secs total energy = -106.24976305 Ry Harris-Foulkes estimate = -106.25016874 Ry estimated scf accuracy < 0.00071123 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-06, avg # of iterations = 2.8 total cpu time spent up to now is 61.6 secs total energy = -106.24982176 Ry Harris-Foulkes estimate = -106.25023332 Ry estimated scf accuracy < 0.00074305 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-06, avg # of iterations = 2.0 total cpu time spent up to now is 64.2 secs total energy = -106.25000790 Ry Harris-Foulkes estimate = -106.25003372 Ry estimated scf accuracy < 0.00004596 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 2.0 total cpu time spent up to now is 67.6 secs total energy = -106.25002200 Ry Harris-Foulkes estimate = -106.25002446 Ry estimated scf accuracy < 0.00000775 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-08, avg # of iterations = 2.0 total cpu time spent up to now is 69.8 secs total energy = -106.25002281 Ry Harris-Foulkes estimate = -106.25002279 Ry estimated scf accuracy < 0.00000088 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.75E-09, avg # of iterations = 1.8 total cpu time spent up to now is 71.9 secs total energy = -106.25002275 Ry Harris-Foulkes estimate = -106.25002288 Ry estimated scf accuracy < 0.00000039 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-09, avg # of iterations = 2.5 total cpu time spent up to now is 74.3 secs total energy = -106.25002289 Ry Harris-Foulkes estimate = -106.25002288 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 2.0 total cpu time spent up to now is 76.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1935 PWs) bands (ev): -8.9186 -8.9186 -4.4658 -4.4658 -4.4627 -4.4627 -4.4627 -4.4627 1.2002 1.2002 1.2002 1.2002 2.8744 2.8744 5.0536 5.0536 5.0585 5.0585 5.0585 5.0585 5.9085 5.9085 5.9104 5.9104 5.9104 5.9104 9.0719 9.0719 9.0920 9.0920 9.0920 9.0920 13.2503 13.2503 13.2541 13.2541 13.2541 13.2541 16.3486 16.3486 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 0.1429 ( 1915 PWs) bands (ev): -8.7768 -8.7768 -4.8727 -4.8727 -4.4338 -4.4338 -4.4317 -4.4317 1.3245 1.3245 1.5826 1.5826 3.1060 3.1060 4.7782 4.7782 4.9283 4.9283 4.9297 4.9297 5.6561 5.6561 5.8782 5.8782 5.8793 5.8793 8.6811 8.6811 8.8401 8.8401 8.8521 8.8521 13.4527 13.4527 13.8662 13.8662 13.8682 13.8682 16.6899 16.6899 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 0.2857 ( 1915 PWs) bands (ev): -8.3577 -8.3577 -5.7868 -5.7868 -4.3620 -4.3620 -4.3598 -4.3598 1.6814 1.6814 2.3565 2.3565 3.8340 3.8340 4.1039 4.1039 4.5182 4.5182 4.5201 4.5201 5.0148 5.0148 6.0811 6.0811 6.0852 6.0852 7.6883 7.6883 8.2444 8.2444 8.2541 8.2541 14.0623 14.0623 15.3910 15.3910 15.3923 15.3923 16.9371 16.9371 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 0.4286 ( 1920 PWs) bands (ev): -7.6839 -7.6839 -6.7899 -6.7899 -4.3021 -4.3021 -4.2999 -4.2999 2.1723 2.1723 3.1020 3.1020 3.3820 3.3820 4.1746 4.1746 4.1776 4.1776 4.2443 4.2443 4.9366 4.9366 6.4915 6.4915 6.5043 6.5043 6.5109 6.5109 7.5907 7.5907 7.5963 7.5963 14.8629 14.8629 16.4340 16.4340 17.0905 17.0905 17.0909 17.0909 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 0.1429 0.1429 ( 1913 PWs) bands (ev): -8.6363 -8.6363 -4.8463 -4.8463 -4.7925 -4.7915 -4.4177 -4.4164 1.5573 1.5580 1.7796 1.7800 3.2563 3.2572 4.1887 4.1889 4.9664 4.9676 5.0715 5.0732 5.4727 5.4735 5.8220 5.8239 6.0026 6.0028 7.9575 7.9585 8.5952 8.5964 9.0476 9.0477 14.0444 14.0449 14.0765 14.0772 14.2145 14.2146 16.9362 16.9379 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 0.1429 0.2857 ( 1917 PWs) bands (ev): -8.2217 -8.2216 -5.6998 -5.6993 -4.6813 -4.6798 -4.3946 -4.3927 1.8647 1.8655 2.3779 2.3783 3.4145 3.4147 3.7512 3.7526 4.6111 4.6131 4.9156 4.9181 5.4528 5.4543 6.0191 6.0209 6.0608 6.0625 6.9635 6.9637 7.9883 7.9900 8.6995 8.7006 14.6330 14.6334 15.2962 15.2975 15.5835 15.5846 17.2730 17.2768 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 0.1429 0.4286 ( 1915 PWs) bands (ev): -7.5566 -7.5565 -6.6773 -6.6770 -4.5257 -4.5236 -4.4171 -4.4150 2.1456 2.1475 2.7151 2.7177 3.1698 3.1729 3.8576 3.8593 4.5397 4.5426 4.9307 4.9317 5.2536 5.2546 5.7156 5.7164 6.3184 6.3215 6.8732 6.8783 7.3846 7.3867 7.9625 7.9652 15.3934 15.3943 16.6009 16.6021 17.0917 17.0925 17.2540 17.2544 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 0.2857 0.2857 ( 1919 PWs) bands (ev): -7.8214 -7.8213 -5.5108 -5.5107 -5.3937 -5.3928 -4.5166 -4.5145 2.2359 2.2402 2.3998 2.4000 2.7764 2.7790 3.6804 3.6826 4.9206 4.9218 4.9243 4.9256 5.6694 5.6714 5.6852 5.6906 6.4551 6.4553 6.5484 6.5541 7.4028 7.4047 8.8108 8.8109 15.5550 15.5566 16.0443 16.0445 16.2006 16.2007 17.8107 17.8143 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 0.2857 0.4286 ( 1917 PWs) bands (ev): -7.1847 -7.1842 -6.3542 -6.3536 -5.1097 -5.1081 -4.7594 -4.7576 2.1445 2.1477 2.3076 2.3081 3.1890 3.1911 3.9635 3.9654 4.0548 4.0560 4.7126 4.7151 5.5403 5.5417 6.1448 6.1453 6.5262 6.5287 6.5566 6.5574 7.5034 7.5060 8.3399 8.3416 16.5423 16.5441 16.8356 16.8371 17.5097 17.5124 18.0077 18.0102 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 0.4286 0.4286 ( 1913 PWs) bands (ev): -6.6034 -6.6026 -5.9321 -5.9321 -5.7932 -5.7932 -5.2718 -5.2705 2.1852 2.1871 2.3717 2.3718 3.0862 3.0870 3.5531 3.5535 4.1293 4.1300 4.7550 4.7554 4.9062 4.9086 5.7216 5.7236 7.0590 7.0596 7.2516 7.2530 7.8732 7.8755 8.2869 8.2872 16.9857 16.9867 17.9276 17.9296 17.9791 17.9811 18.3714 18.3725 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 = 0.1429 0.1429 0.1429 ( 1917 PWs) bands (ev): -8.4973 -8.4973 -4.8068 -4.8068 -4.8048 -4.8046 -4.7236 -4.7236 1.8006 1.8007 1.8007 1.8016 3.2865 3.2865 4.3432 4.3432 4.3440 4.3450 5.0814 5.0814 5.4259 5.4259 6.1109 6.1109 6.1138 6.1141 7.2747 7.2747 8.8246 8.8246 8.8383 8.8384 14.3717 14.3717 14.3727 14.3741 14.4932 14.4932 17.0570 17.0570 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 = 0.1429 0.1429 0.2857 ( 1912 PWs) bands (ev): -8.0876 -8.0875 -5.6207 -5.6201 -4.7106 -4.7105 -4.6527 -4.6517 1.8025 1.8032 2.2070 2.2072 3.3877 3.3890 3.7905 3.7916 4.3435 4.3444 5.3255 5.3255 5.5058 5.5062 6.0640 6.0648 6.3151 6.3152 6.3896 6.3921 8.2960 8.2961 8.6098 8.6109 14.9646 14.9652 15.4372 15.4384 15.5818 15.5821 17.3629 17.3661 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 = 0.1429 0.1429 0.4286 ( 1911 PWs) bands (ev): -7.4321 -7.4319 -6.5693 -6.5690 -4.6297 -4.6297 -4.5736 -4.5724 1.7340 1.7349 2.2920 2.2936 3.6025 3.6040 3.7776 3.7780 4.4252 4.4272 5.1019 5.1036 5.3507 5.3516 5.6480 5.6484 6.6766 6.6766 6.8206 6.8236 7.7077 7.7077 7.8634 7.8655 15.7114 15.7127 16.8188 16.8190 16.9489 16.9512 17.3724 17.3732 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 = 0.1429 0.2857 0.2857 ( 1914 PWs) bands (ev): -7.6936 -7.6935 -5.4585 -5.4585 -5.3437 -5.3427 -4.7146 -4.7128 1.6368 1.6381 1.9946 1.9949 2.8864 2.8873 3.9436 3.9441 4.7088 4.7093 5.0102 5.0110 5.8028 5.8055 5.9560 5.9570 6.5809 6.5815 6.5955 6.5993 7.9104 7.9115 8.6818 8.6820 15.7156 15.7171 15.9404 15.9405 16.2191 16.2193 17.6591 17.6606 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 = 0.1429 0.2857 0.4286 ( 1921 PWs) bands (ev): -7.0698 -7.0694 -6.2623 -6.2618 -5.1169 -5.1155 -4.8466 -4.8449 1.4138 1.4146 1.8337 1.8348 2.9584 2.9587 3.8320 3.8327 4.2348 4.2357 5.0858 5.0875 6.1242 6.1251 6.2931 6.2935 6.7137 6.7151 6.9787 6.9799 7.5929 7.5959 8.2603 8.2620 16.6070 16.6082 16.8152 16.8156 17.4744 17.4764 17.8053 17.8060 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 = 0.1429 0.4286 0.4286 ( 1917 PWs) bands (ev): -6.5089 -6.5082 -5.8745 -5.8745 -5.7362 -5.7362 -5.2687 -5.2676 1.4589 1.4597 1.7475 1.7476 2.2845 2.2849 3.0805 3.0806 4.8206 4.8209 5.4588 5.4593 5.7236 5.7252 6.4762 6.4765 7.1039 7.1044 7.2929 7.2944 7.9049 7.9074 8.2691 8.2693 17.0609 17.0619 17.9321 17.9333 17.9396 17.9407 18.1591 18.1593 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 = 0.2857 0.2857 0.2857 ( 1908 PWs) bands (ev): -7.3207 -7.3207 -5.3346 -5.3346 -5.3329 -5.3327 -5.1437 -5.1437 1.2747 1.2747 1.2760 1.2766 2.1476 2.1476 3.7033 3.7033 5.2063 5.2063 5.2064 5.2064 6.3557 6.3557 6.3897 6.3897 6.8758 6.8758 6.8783 6.8789 8.3393 8.3393 8.3533 8.3535 16.1683 16.1687 16.1687 16.1701 16.4649 16.4649 17.8453 17.8453 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 = 0.2857 0.2857 0.4286 ( 1911 PWs) bands (ev): -6.7402 -6.7399 -6.0109 -6.0105 -5.2250 -5.2249 -5.0829 -5.0818 0.7938 0.7941 1.1227 1.1231 1.9476 1.9479 2.8293 2.8294 5.3848 5.3852 6.0307 6.0311 6.6641 6.6644 6.8137 6.8163 7.1086 7.1087 7.2833 7.2857 7.9766 7.9766 8.1169 8.1186 16.7725 16.7738 17.0813 17.0813 17.0974 17.0994 18.2468 18.2480 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 = 0.2857 0.4286 0.4286 ( 1912 PWs) bands (ev): -6.2487 -6.2482 -5.7357 -5.7357 -5.6115 -5.6113 -5.2932 -5.2927 0.6161 0.6162 0.8258 0.8259 1.2186 1.2191 2.0895 2.0897 6.1542 6.1542 6.5517 6.5524 6.9017 6.9023 7.2133 7.2138 7.4006 7.4021 7.4494 7.4512 8.0157 8.0188 8.2242 8.2244 17.0593 17.0595 17.3622 17.3628 17.4054 17.4055 18.1820 18.1822 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 = 0.4286 0.4286 0.4286 ( 1896 PWs) bands (ev): -5.9021 -5.9021 -5.6141 -5.6141 -5.6124 -5.6123 -5.3363 -5.3363 0.2554 0.2554 0.2573 0.2575 0.5012 0.5012 1.4541 1.4541 7.1741 7.1761 7.1761 7.1761 7.3740 7.3740 7.4962 7.4962 7.5008 7.5025 7.9666 7.9666 8.1936 8.1936 8.2044 8.2049 16.7678 16.7678 17.0523 17.0525 17.0525 17.0527 18.2003 18.2012 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 11.5633 ev ! total energy = -106.25002292 Ry Harris-Foulkes estimate = -106.25002290 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 10.28357044 Ry hartree contribution = 17.06150282 Ry xc contribution = -34.94505954 Ry ewald contribution = -98.65003665 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file AlB3N4.save init_run : 6.71s CPU 17.63s WALL ( 1 calls) electrons : 29.97s CPU 33.21s WALL ( 1 calls) Called by init_run: wfcinit : 1.06s CPU 2.01s WALL ( 1 calls) potinit : 0.32s CPU 1.44s WALL ( 1 calls) Called by electrons: c_bands : 24.02s CPU 25.44s WALL ( 12 calls) sum_band : 3.99s CPU 4.37s WALL ( 12 calls) v_of_rho : 0.13s CPU 0.82s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.12s CPU 0.52s WALL ( 13 calls) newd : 1.35s CPU 1.47s WALL ( 13 calls) mix_rho : 0.47s CPU 1.25s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.08s WALL ( 500 calls) cegterg : 23.17s CPU 24.33s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.36s CPU 0.44s WALL ( 240 calls) addusdens : 0.43s CPU 0.44s WALL ( 12 calls) Called by *egterg: h_psi : 12.14s CPU 13.10s WALL ( 856 calls) s_psi : 1.41s CPU 1.51s WALL ( 856 calls) g_psi : 0.02s CPU 0.05s WALL ( 596 calls) cdiaghg : 5.99s CPU 6.94s WALL ( 836 calls) cegterg:over : 2.00s CPU 1.81s WALL ( 596 calls) cegterg:upda : 0.07s CPU 0.28s WALL ( 596 calls) cegterg:last : 0.04s CPU 0.11s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 8.61s CPU 8.90s WALL ( 856 calls) h_psi:vnl : 3.52s CPU 4.17s WALL ( 856 calls) add_vuspsi : 0.86s CPU 1.13s WALL ( 856 calls) General routines calbec : 3.70s CPU 3.99s WALL ( 1096 calls) fft : 0.70s CPU 1.55s WALL ( 387 calls) ffts : 0.06s CPU 0.06s WALL ( 100 calls) fftw : 10.05s CPU 10.26s WALL ( 121172 calls) interpolate : 0.21s CPU 0.24s WALL ( 100 calls) Parallel routines fft_scatter : 8.64s CPU 9.08s WALL ( 121659 calls) PWSCF : 0m42.60s CPU 1m18.99s WALL This run was terminated on: 15:13:44 30Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=