Program PWSCF v.5.1.1 starts on 19Jul2015 at 4:33:49 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 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 15 8 2 551 216 34 Max 16 9 3 564 231 45 Sum 745 421 121 26729 10815 1859 bravais-lattice index = 14 lattice parameter (alat) = 5.8241 a.u. unit-cell volume = 274.5103 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 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)= 5.824135 celldm(2)= 1.000000 celldm(3)= 1.604478 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.604478 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.623256 ) PseudoPot. # 1 for Al read from file: /home/autes/Pseudo/Al.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: d18dd1d035d87b93e5ebab176be81bd5 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, 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: /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 atomic species valence mass pseudopotential Al 3.00 26.98150 Al( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8022388 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8022388 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8022388 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8022388 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8022388 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8022388 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1246512), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2493023), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1246512), wk = 0.0296296 k( 6) = ( 0.0000000 0.1283001 0.2493023), wk = 0.0296296 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1246512), wk = 0.0296296 k( 9) = ( 0.0000000 0.2566001 0.2493023), wk = 0.0296296 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1246512), wk = 0.0296296 k( 12) = ( 0.0000000 0.3849002 0.2493023), wk = 0.0296296 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1246512), wk = 0.0296296 k( 15) = ( 0.0000000 0.5132002 0.2493023), wk = 0.0296296 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1246512), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2493023), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1246512), wk = 0.0592593 k( 21) = ( 0.1111111 0.3207501 0.2493023), wk = 0.0592593 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1246512), wk = 0.0592593 k( 24) = ( 0.1111111 0.4490502 0.2493023), wk = 0.0592593 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1246512), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2493023), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1246512), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2493023), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1246512), wk = 0.0592593 k( 33) = ( 0.2222222 0.5132002 0.2493023), wk = 0.0592593 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1246512), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2493023), wk = 0.0098765 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0296296 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0296296 k( 7) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0296296 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0296296 k( 10) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0296296 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0296296 k( 13) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0296296 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0296296 k( 16) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0592593 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0592593 k( 22) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0592593 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0592593 k( 25) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0592593 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0592593 k( 34) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 Dense grid: 26729 G-vectors FFT dimensions: ( 36, 36, 54) Smooth grid: 10815 G-vectors FFT dimensions: ( 25, 25, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 60, 24) NL pseudopotentials 0.03 Mb ( 30, 56) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.00 Mb ( 553) G-vector shells 0.00 Mb ( 284) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 60, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 56, 2, 24) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 15.99546, renormalised to 16.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 52.0 secs per-process dynamical memory: 17.0 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 58.1 secs total energy = -51.27388711 Ry Harris-Foulkes estimate = -51.75254168 Ry estimated scf accuracy < 1.20072766 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.50E-03, avg # of iterations = 1.6 total cpu time spent up to now is 59.9 secs total energy = -51.38761022 Ry Harris-Foulkes estimate = -51.41395056 Ry estimated scf accuracy < 0.08881233 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.55E-04, avg # of iterations = 2.7 total cpu time spent up to now is 61.7 secs total energy = -51.40305778 Ry Harris-Foulkes estimate = -51.40362115 Ry estimated scf accuracy < 0.01431502 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.95E-05, avg # of iterations = 1.6 total cpu time spent up to now is 63.0 secs total energy = -51.40364525 Ry Harris-Foulkes estimate = -51.40388563 Ry estimated scf accuracy < 0.00130250 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.14E-06, avg # of iterations = 3.2 total cpu time spent up to now is 64.5 secs total energy = -51.40368007 Ry Harris-Foulkes estimate = -51.40373319 Ry estimated scf accuracy < 0.00008263 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.16E-07, avg # of iterations = 2.4 total cpu time spent up to now is 66.1 secs total energy = -51.40371432 Ry Harris-Foulkes estimate = -51.40374136 Ry estimated scf accuracy < 0.00006619 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.14E-07, avg # of iterations = 2.0 total cpu time spent up to now is 67.5 secs total energy = -51.40372526 Ry Harris-Foulkes estimate = -51.40372512 Ry estimated scf accuracy < 0.00000046 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.85E-09, avg # of iterations = 2.1 total cpu time spent up to now is 69.1 secs total energy = -51.40372500 Ry Harris-Foulkes estimate = -51.40372537 Ry estimated scf accuracy < 0.00000085 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.85E-09, avg # of iterations = 2.0 total cpu time spent up to now is 70.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1387 PWs) bands (ev): -7.9523 -7.9523 -5.7289 -5.7289 1.2791 1.2791 6.5263 6.5263 6.5418 6.5418 7.1806 7.1806 7.1937 7.1937 7.4090 7.4090 11.8390 11.8390 14.3252 14.3252 18.2260 18.2260 18.7773 18.7793 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1247 ( 1346 PWs) bands (ev): -7.7954 -7.7954 -6.0330 -6.0330 1.8235 1.8235 6.5742 6.5742 6.5858 6.5858 6.6010 6.6010 7.1156 7.1156 7.1286 7.1286 12.5085 12.5085 14.4131 14.4131 17.9855 17.9855 18.7404 18.7433 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2493 ( 1340 PWs) bands (ev): -7.3479 -7.3479 -6.6941 -6.6941 3.1819 3.1819 4.9064 4.9064 6.7442 6.7442 6.7587 6.7587 6.9466 6.9466 6.9604 6.9604 13.6579 13.6579 14.3789 14.3789 17.7574 17.7574 18.3765 18.3765 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 1361 PWs) bands (ev): -7.7903 -7.7903 -5.6379 -5.6363 1.4695 1.4714 5.8186 5.8206 6.3317 6.3318 6.5104 6.5122 7.1601 7.1602 7.3365 7.3388 12.5156 12.5164 14.9324 14.9354 17.5368 17.5386 17.8250 17.8307 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1247 ( 1349 PWs) bands (ev): -7.6366 -7.6365 -5.9274 -5.9261 1.9740 1.9754 5.8646 5.8664 6.1133 6.1135 6.4042 6.4042 7.0327 7.0337 7.0746 7.0747 12.9955 12.9960 14.9994 15.0032 17.2017 17.2056 17.8465 17.8574 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2493 ( 1346 PWs) bands (ev): -7.1992 -7.1989 -6.5637 -6.5630 3.2214 3.2217 4.7404 4.7413 6.2259 6.2283 6.5993 6.5993 6.6070 6.6098 6.8551 6.8552 13.9655 13.9683 14.8057 14.8104 16.9879 16.9963 17.5385 17.5525 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1345 PWs) bands (ev): -7.3302 -7.3300 -5.4079 -5.4050 2.0244 2.0280 4.2895 4.2919 5.2388 5.2405 5.9167 5.9167 7.0277 7.0282 7.0729 7.0756 13.6078 13.6113 15.3889 15.3895 15.9167 15.9183 17.4916 17.4942 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1247 ( 1341 PWs) bands (ev): -7.1869 -7.1868 -5.6521 -5.6498 2.3501 2.3526 4.4389 4.4416 4.9840 4.9846 6.0090 6.0090 6.8984 6.8994 6.9101 6.9103 13.6030 13.6053 15.3214 15.3235 16.0732 16.0745 17.4994 17.5037 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2493 ( 1347 PWs) bands (ev): -6.7830 -6.7826 -6.2082 -6.2069 3.1109 3.1113 3.9699 3.9700 5.3734 5.3765 6.2598 6.2606 6.2632 6.2650 6.6029 6.6030 13.9339 13.9347 14.6810 14.6813 16.7002 16.7014 17.3175 17.3201 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1340 PWs) bands (ev): -6.6650 -6.6645 -5.1839 -5.1806 2.8266 2.8286 2.8750 2.8800 4.0323 4.0333 5.5309 5.5309 6.5228 6.5271 6.8444 6.8445 13.7785 13.7843 14.1898 14.1914 15.5874 15.5891 17.9578 17.9588 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1247 ( 1351 PWs) bands (ev): -6.5435 -6.5432 -5.3497 -5.3470 2.3584 2.3603 3.3883 3.3912 4.1060 4.1075 5.6364 5.6364 6.6090 6.6112 6.6936 6.6937 13.2775 13.2806 14.1780 14.1784 16.2359 16.2368 17.7764 17.7780 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2493 ( 1358 PWs) bands (ev): -6.2087 -6.2083 -5.7555 -5.7540 2.3892 2.3900 2.8439 2.8445 5.2321 5.2346 5.9288 5.9288 6.2652 6.2663 6.3293 6.3293 13.1639 13.1659 13.7927 13.7948 16.7905 16.7941 17.5505 17.5525 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 1340 PWs) bands (ev): -6.0310 -6.0303 -5.1613 -5.1593 1.9618 1.9626 3.2684 3.2698 3.7950 3.7977 5.3092 5.3092 5.7746 5.7779 6.7193 6.7193 13.3698 13.3711 13.4009 13.4010 15.8022 15.8024 17.8725 17.8727 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1247 ( 1361 PWs) bands (ev): -5.9450 -5.9444 -5.2368 -5.2352 1.7543 1.7550 2.7618 2.7627 4.4210 4.4229 5.4207 5.4207 6.1526 6.1544 6.5539 6.5539 12.7685 12.7692 13.4988 13.4995 16.6699 16.6700 17.2556 17.2557 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2493 ( 1362 PWs) bands (ev): -5.7196 -5.7196 -5.4465 -5.4457 1.6765 1.6770 2.0511 2.0514 5.5105 5.5117 5.7312 5.7312 6.1594 6.1594 6.2799 6.2800 12.5883 12.5890 13.2443 13.2454 16.6229 16.6245 17.3073 17.3081 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1354 PWs) bands (ev): -7.4788 -7.4787 -5.4764 -5.4738 1.8428 1.8460 4.9746 4.9773 5.1988 5.1992 6.2685 6.2700 6.9198 6.9199 7.1700 7.1728 13.4154 13.4174 15.7631 15.7676 16.5136 16.5166 16.7726 16.7773 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1247 ( 1349 PWs) bands (ev): -7.3318 -7.3318 -5.7360 -5.7340 2.2448 2.2470 5.0115 5.0117 5.1542 5.1572 6.1223 6.1230 6.8051 6.8051 7.0107 7.0114 13.6120 13.6127 15.7029 15.7086 16.3053 16.3101 16.9465 16.9526 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2493 ( 1341 PWs) bands (ev): -6.9162 -6.9157 -6.3200 -6.3188 3.2030 3.2033 4.2665 4.2671 5.6501 5.6533 6.0874 6.0886 6.5289 6.5332 6.5450 6.5457 14.1815 14.1829 14.9969 14.9998 16.6187 16.6230 17.0724 17.0796 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 1346 PWs) bands (ev): -6.9115 -6.9111 -5.2441 -5.2408 2.5498 2.5544 3.5762 3.5782 4.2380 4.2389 5.6145 5.6166 6.6055 6.6069 6.7739 6.7779 14.2713 14.2764 14.8892 14.8926 15.7247 15.7264 17.3304 17.3323 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1247 ( 1351 PWs) bands (ev): -6.7805 -6.7803 -5.4419 -5.4392 2.5594 2.5621 3.7411 3.7431 4.3700 4.3723 5.5264 5.5282 6.4163 6.4171 6.8496 6.8512 13.9342 13.9372 14.8473 14.8495 16.0656 16.0681 17.4304 17.4330 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2493 ( 1349 PWs) bands (ev): -6.4159 -6.4154 -5.9106 -5.9091 2.8132 2.8141 3.3219 3.3227 5.2297 5.2325 5.6506 5.6524 6.0669 6.0689 6.5008 6.5053 13.8724 13.8742 14.3673 14.3695 16.8017 16.8052 17.4053 17.4093 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 1347 PWs) bands (ev): -6.2340 -6.2332 -5.1238 -5.1208 2.4071 2.4089 3.4563 3.4643 3.5615 3.5642 5.0199 5.0229 6.1031 6.1079 6.3640 6.3657 13.5889 13.5909 14.2054 14.2086 15.9632 15.9640 17.7551 17.7565 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1247 ( 1353 PWs) bands (ev): -6.1334 -6.1328 -5.2330 -5.2305 2.1525 2.1539 3.0264 3.0285 4.2519 4.2541 5.1050 5.1092 6.0791 6.0799 6.4928 6.4952 13.2678 13.2700 14.2480 14.2512 16.2932 16.2954 17.5732 17.5757 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2493 ( 1360 PWs) bands (ev): -5.8633 -5.8632 -5.5183 -5.5170 2.0731 2.0742 2.4281 2.4293 4.9805 4.9834 5.5050 5.5067 5.8778 5.8832 6.5366 6.5404 13.2089 13.2101 13.8380 13.8407 16.7048 16.7088 17.5392 17.5456 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 1360 PWs) bands (ev): -5.8297 -5.8293 -5.1821 -5.1812 1.9651 1.9668 3.2648 3.2655 4.1144 4.1160 4.8008 4.8042 5.5600 5.5605 6.2700 6.2706 13.1480 13.1502 14.0124 14.0149 16.1356 16.1367 17.7742 17.7747 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1247 ( 1351 PWs) bands (ev): -5.7592 -5.7589 -5.2307 -5.2300 1.7940 1.7948 2.7629 2.7635 4.3821 4.3831 5.1672 5.1722 5.8478 5.8488 6.2422 6.2432 12.9054 12.9077 14.0385 14.0412 16.6952 16.6992 17.1371 17.1373 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2493 ( 1356 PWs) bands (ev): -5.5798 -5.5797 -5.3751 -5.3748 1.7108 1.7111 2.0567 2.0570 4.8551 4.8573 5.4201 5.4221 6.0069 6.0119 6.5146 6.5179 12.9165 12.9172 13.6466 13.6483 16.6896 16.6902 17.3236 17.3302 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 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 1360 PWs) bands (ev): -6.3158 -6.3150 -5.1094 -5.1062 3.0096 3.0110 3.3348 3.3414 3.3735 3.3739 4.9249 4.9281 5.8819 5.8825 6.2649 6.2695 13.6845 13.6854 15.1271 15.1308 16.2258 16.2268 17.3096 17.3149 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 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1247 ( 1346 PWs) bands (ev): -6.2098 -6.2093 -5.2333 -5.2306 2.6491 2.6515 2.9452 2.9463 4.4533 4.4566 4.6537 4.6547 5.6675 5.6686 6.5838 6.5851 13.8672 13.8690 14.7135 14.7172 16.2289 16.2316 17.3562 17.3645 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 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2493 ( 1353 PWs) bands (ev): -5.9231 -5.9228 -5.5499 -5.5485 2.4632 2.4641 2.6804 2.6807 4.6265 4.6270 4.9942 4.9956 5.8444 5.8495 6.6093 6.6118 14.0528 14.0553 14.1666 14.1691 16.6232 16.6295 17.1689 17.1796 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 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 1358 PWs) bands (ev): -5.7448 -5.7436 -5.1543 -5.1520 2.3643 2.3669 3.4000 3.4006 4.1168 4.1206 4.2368 4.2416 5.4220 5.4277 5.6044 5.6115 12.8490 12.8501 15.3152 15.3172 16.7164 16.7180 17.4998 17.5032 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 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1247 ( 1360 PWs) bands (ev): -5.6792 -5.6782 -5.1978 -5.1958 2.2769 2.2785 2.9158 2.9173 3.7965 3.7981 4.9760 4.9778 5.2252 5.2281 6.1409 6.1429 13.1957 13.1978 15.1677 15.1707 16.2856 16.2888 17.0791 17.0838 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 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2493 ( 1359 PWs) bands (ev): -5.5135 -5.5133 -5.3274 -5.3265 2.1661 2.1673 2.3887 2.3901 3.9079 3.9084 4.4567 4.4572 6.1709 6.1744 6.6019 6.6032 13.7970 13.7997 14.5040 14.5067 16.2404 16.2467 16.5256 16.5317 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1362 PWs) bands (ev): -5.3569 -5.3535 -5.3522 -5.3522 2.4631 2.4631 3.5732 3.5739 3.5797 3.5797 4.8746 4.8746 4.9761 4.9829 4.9829 4.9847 12.4766 12.4766 15.8912 15.8912 17.2416 17.2479 17.2505 17.2505 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1247 ( 1365 PWs) bands (ev): -5.3399 -5.3372 -5.3356 -5.3356 2.6287 2.6287 3.0611 3.0629 3.0672 3.0672 4.5353 4.5353 5.6596 5.6657 5.6660 5.6660 13.0536 13.0536 15.8029 15.8029 16.5020 16.5053 16.5074 16.5074 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2493 ( 1371 PWs) bands (ev): -5.3118 -5.3107 -5.3082 -5.3082 2.5648 2.5657 2.5701 2.5701 3.1045 3.1045 3.8091 3.8091 6.4701 6.4724 6.4753 6.4753 14.3158 14.3158 15.3675 15.3675 15.5342 15.5355 15.5373 15.5373 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.7617 ev ! total energy = -51.40372513 Ry Harris-Foulkes estimate = -51.40372513 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1.61763659 Ry hartree contribution = 11.30920295 Ry xc contribution = -17.21069613 Ry ewald contribution = -43.88459535 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file AlN.save init_run : 3.93s CPU 23.66s WALL ( 1 calls) electrons : 15.49s CPU 19.28s WALL ( 1 calls) Called by init_run: wfcinit : 0.83s CPU 4.96s WALL ( 1 calls) potinit : 0.66s CPU 2.64s WALL ( 1 calls) Called by electrons: c_bands : 12.46s CPU 13.08s WALL ( 9 calls) sum_band : 2.26s CPU 3.00s WALL ( 9 calls) v_of_rho : 0.29s CPU 1.64s WALL ( 10 calls) v_h : 0.02s CPU 0.10s WALL ( 10 calls) v_xc : 0.26s CPU 0.98s WALL ( 10 calls) newd : 0.37s CPU 0.93s WALL ( 10 calls) mix_rho : 0.19s CPU 1.62s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.04s WALL ( 684 calls) cegterg : 12.05s CPU 12.18s WALL ( 324 calls) Called by sum_band: sum_band:bec : 0.03s CPU 0.13s WALL ( 324 calls) addusdens : 0.07s CPU 0.07s WALL ( 9 calls) Called by *egterg: h_psi : 7.34s CPU 9.81s WALL ( 1144 calls) s_psi : 0.22s CPU 0.43s WALL ( 1144 calls) g_psi : 0.00s CPU 0.01s WALL ( 784 calls) cdiaghg : 2.38s CPU 2.63s WALL ( 1108 calls) cegterg:over : 1.02s CPU 0.87s WALL ( 784 calls) cegterg:upda : 0.02s CPU 0.07s WALL ( 784 calls) cegterg:last : 0.00s CPU 0.04s WALL ( 324 calls) Called by h_psi: h_psi:vloc : 6.14s CPU 7.03s WALL ( 1144 calls) h_psi:vnl : 1.20s CPU 2.66s WALL ( 1144 calls) add_vuspsi : 0.08s CPU 0.37s WALL ( 1144 calls) General routines calbec : 1.50s CPU 2.40s WALL ( 1468 calls) fft : 1.13s CPU 2.51s WALL ( 294 calls) ffts : 0.06s CPU 0.07s WALL ( 76 calls) fftw : 7.07s CPU 7.45s WALL ( 97448 calls) interpolate : 0.21s CPU 0.29s WALL ( 76 calls) Parallel routines fft_scatter : 6.28s CPU 6.56s WALL ( 97818 calls) PWSCF : 0m23.12s CPU 1m13.83s WALL This run was terminated on: 4:35: 0 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=