Program PWSCF v.6.1 (svn rev. 13369) starts on 19Oct2017 at 4:17:37 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 1 processors Reading input from al.scf.in 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 [opt_tetra] Optimized tetrahedron method is used. G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 301 301 109 3479 3479 749 bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 150.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.628217 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /bin_cluster/QE/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 057af604eb39acb904df69bc2b58aa7c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1135 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 29 (tetrahedron method) cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500 k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0312500 k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 7) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0937500 k( 8) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0937500 k( 9) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0937500 k( 10) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0937500 k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0937500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0468750 k( 13) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0234375 k( 14) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0937500 k( 15) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0937500 k( 16) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0937500 k( 17) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0468750 k( 18) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0234375 k( 19) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0937500 k( 20) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0468750 k( 21) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0117188 k( 22) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0937500 k( 23) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.1875000 k( 24) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0937500 k( 25) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0937500 k( 26) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 27) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0937500 k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0468750 k( 29) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0234375 Dense grid: 3479 G-vectors FFT dimensions: ( 24, 24, 24) Estimated max dynamical RAM per process > 4.07MB Check: negative/imaginary core charge= -0.000013 0.000000 Initial potential from superposition of free atoms starting charge 2.99771, renormalised to 3.00000 Starting wfc are 4 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 1.1 secs per-process dynamical memory: 8.6 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 2.2 total cpu time spent up to now is 2.8 secs total energy = -5.47021724 Ry Harris-Foulkes estimate = -5.47149126 Ry estimated scf accuracy < 0.00584491 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 1.0 total cpu time spent up to now is 3.3 secs total energy = -5.47017911 Ry Harris-Foulkes estimate = -5.47027972 Ry estimated scf accuracy < 0.00043581 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-05, avg # of iterations = 1.7 total cpu time spent up to now is 3.7 secs total energy = -5.47019910 Ry Harris-Foulkes estimate = -5.47019936 Ry estimated scf accuracy < 0.00000106 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-08, avg # of iterations = 3.5 total cpu time spent up to now is 4.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 459 PWs) bands (ev): -3.2169 20.5868 20.5869 22.0695 22.0695 22.0695 k =-0.1250 0.1250-0.1250 ( 489 PWs) bands (ev): -2.7916 16.2750 19.6385 19.6385 22.6820 23.6150 k =-0.2500 0.2500-0.2500 ( 483 PWs) bands (ev): -1.5234 11.3910 18.8709 18.8709 22.3236 22.7232 k =-0.3750 0.3750-0.3750 ( 477 PWs) bands (ev): 0.5659 7.0761 18.7795 18.7795 20.7300 20.7300 k = 0.5000-0.5000 0.5000 ( 476 PWs) bands (ev): 3.3326 3.5624 19.3729 19.3729 19.4242 19.4242 k = 0.0000 0.2500 0.0000 ( 487 PWs) bands (ev): -2.6502 17.8753 17.8753 18.1148 20.9206 22.6045 k =-0.1250 0.3750-0.1250 ( 482 PWs) bands (ev): -1.6638 13.2560 16.8082 18.3251 19.5721 22.1132 k =-0.2500 0.5000-0.2500 ( 471 PWs) bands (ev): 0.1502 8.7800 16.4595 17.1806 18.1735 24.2122 k = 0.6250-0.3750 0.6250 ( 473 PWs) bands (ev): 2.7578 4.9391 15.5531 16.8331 18.6101 22.6928 k = 0.5000-0.2500 0.5000 ( 469 PWs) bands (ev): 1.8044 6.1366 14.6707 17.9307 19.7961 21.8463 k = 0.3750-0.1250 0.3750 ( 474 PWs) bands (ev): -0.5447 10.1847 14.5722 19.7344 21.6867 21.6897 k = 0.2500 0.0000 0.2500 ( 481 PWs) bands (ev): -2.0857 14.4024 15.6581 21.6879 22.0151 23.3327 k = 0.0000 0.5000 0.0000 ( 480 PWs) bands (ev): -0.9635 15.4326 15.4788 15.4788 16.2180 18.9832 k =-0.1250 0.6250-0.1250 ( 474 PWs) bands (ev): 0.5643 11.1728 13.5403 14.8793 16.3488 20.3922 k = 0.7500-0.2500 0.7500 ( 472 PWs) bands (ev): 2.8885 7.1871 11.6105 15.0065 16.6955 24.0683 k = 0.6250-0.1250 0.6250 ( 467 PWs) bands (ev): 3.8393 5.9630 10.4857 15.8607 17.6898 25.6231 k = 0.5000 0.0000 0.5000 ( 481 PWs) bands (ev): 1.2550 9.1826 10.7078 17.4423 19.4106 24.9531 k = 0.0000 0.7500 0.0000 ( 464 PWs) bands (ev): 1.7974 10.5371 13.7677 14.0329 14.0329 17.5496 k = 0.8750-0.1250 0.8750 ( 466 PWs) bands (ev): 3.8045 8.3184 10.1612 13.9145 15.2792 19.4526 k = 0.7500 0.0000 0.7500 ( 470 PWs) bands (ev): 6.0501 6.5765 7.5553 14.5227 16.1678 23.6524 k = 0.0000-1.0000 0.0000 ( 468 PWs) bands (ev): 5.0089 6.3449 13.2083 13.5513 13.5513 17.0376 k =-0.2500 0.5000 0.0000 ( 478 PWs) bands (ev): -0.4056 11.7983 13.2172 16.7443 20.1052 21.8939 k = 0.6250-0.3750 0.8750 ( 474 PWs) bands (ev): 1.6661 8.0794 12.5339 14.6042 20.7373 22.8321 k = 0.5000-0.2500 0.7500 ( 476 PWs) bands (ev): 4.3826 4.6562 12.9213 13.4162 21.2649 21.6987 k = 0.7500-0.2500 1.0000 ( 471 PWs) bands (ev): 2.3441 10.2296 10.9422 11.8631 18.6081 20.6419 k = 0.6250-0.1250 0.8750 ( 477 PWs) bands (ev): 4.8734 7.0120 9.4066 11.5825 19.8015 23.9534 k = 0.5000 0.0000 0.7500 ( 479 PWs) bands (ev): 3.9707 7.6150 9.1033 12.6885 21.0220 24.2680 k =-0.2500-1.0000 0.0000 ( 470 PWs) bands (ev): 5.5292 6.8866 9.7062 11.2392 18.0978 20.1861 k =-0.5000-1.0000 0.0000 ( 464 PWs) bands (ev): 7.0930 7.0930 8.1071 9.0718 23.7930 23.7931 the Fermi energy is 7.8972 ev ! total energy = -5.47020032 Ry Harris-Foulkes estimate = -5.47020033 Ry estimated scf accuracy < 0.00000004 Ry The total energy is the sum of the following terms: one-electron contribution = 2.96475434 Ry hartree contribution = 0.00619782 Ry xc contribution = -3.03179405 Ry ewald contribution = -5.40935843 Ry convergence has been achieved in 4 iterations Writing output data file aluminum.save init_run : 0.60s CPU 0.69s WALL ( 1 calls) electrons : 2.93s CPU 3.07s WALL ( 1 calls) Called by init_run: wfcinit : 0.21s CPU 0.21s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 1.93s CPU 2.06s WALL ( 5 calls) sum_band : 0.95s CPU 0.95s WALL ( 5 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 5 calls) newd : 0.01s CPU 0.02s WALL ( 5 calls) mix_rho : 0.00s CPU 0.00s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 319 calls) cegterg : 1.88s CPU 2.01s WALL ( 145 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 145 calls) addusdens : 0.02s CPU 0.02s WALL ( 5 calls) Called by *egterg: h_psi : 1.82s CPU 1.93s WALL ( 554 calls) s_psi : 0.03s CPU 0.03s WALL ( 554 calls) g_psi : 0.01s CPU 0.01s WALL ( 380 calls) cdiaghg : 0.06s CPU 0.06s WALL ( 496 calls) Called by h_psi: h_psi:pot : 1.82s CPU 1.92s WALL ( 554 calls) h_psi:calbec : 0.03s CPU 0.03s WALL ( 554 calls) vloc_psi : 1.75s CPU 1.86s WALL ( 554 calls) add_vuspsi : 0.03s CPU 0.03s WALL ( 554 calls) General routines calbec : 0.04s CPU 0.04s WALL ( 699 calls) fft : 0.03s CPU 0.03s WALL ( 67 calls) fftw : 1.85s CPU 1.95s WALL ( 5810 calls) davcio : 0.00s CPU 0.00s WALL ( 29 calls) Parallel routines fft_scatter : 0.06s CPU 0.08s WALL ( 5877 calls) PWSCF : 3.85s CPU 4.30s WALL This run was terminated on: 4:17:41 19Oct2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=