Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:36:14 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 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 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 60 60 21 434 434 90 Max 61 61 22 435 435 91 Sum 121 121 43 869 869 181 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (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 = 15.0000 Ry charge density cutoff = 60.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 7.500000 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: /home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 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 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 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: 869 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 0.48MB Estimated total allocated dynamical RAM > 0.96MB Initial potential from superposition of free atoms starting charge 2.99794, renormalised to 3.00000 Starting wfc are 4 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 0.0 secs per-process dynamical memory: 3.8 Mb Self-consistent Calculation iteration # 1 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 1.5 total cpu time spent up to now is 0.1 secs total energy = -4.18634645 Ry Harris-Foulkes estimate = -4.18713704 Ry estimated scf accuracy < 0.00591306 Ry iteration # 2 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs total energy = -4.18634182 Ry Harris-Foulkes estimate = -4.18637061 Ry estimated scf accuracy < 0.00046095 Ry iteration # 3 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-05, avg # of iterations = 1.6 total cpu time spent up to now is 0.1 secs total energy = -4.18634463 Ry Harris-Foulkes estimate = -4.18634454 Ry estimated scf accuracy < 0.00000029 Ry iteration # 4 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-09, avg # of iterations = 1.7 total cpu time spent up to now is 0.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1904 21.1791 21.1791 22.5559 22.5559 22.5559 k =-0.1250 0.1250-0.1250 ( 107 PWs) bands (ev): -2.7432 16.7424 20.1788 20.1788 23.2673 24.1714 k =-0.2500 0.2500-0.2500 ( 104 PWs) bands (ev): -1.4192 11.7921 19.3971 19.3971 22.9597 23.3426 k =-0.3750 0.3750-0.3750 ( 99 PWs) bands (ev): 0.7472 7.4148 19.3063 19.3063 21.3010 21.3010 k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8201 19.8996 19.8996 19.9676 19.9676 k = 0.0000 0.2500 0.0000 ( 109 PWs) bands (ev): -2.5963 18.3809 18.3809 18.5807 21.4898 23.2598 k =-0.1250 0.3750-0.1250 ( 105 PWs) bands (ev): -1.5646 13.6745 17.3092 18.8466 20.1249 22.7024 k =-0.2500 0.5000-0.2500 ( 100 PWs) bands (ev): 0.3184 9.1428 16.9626 17.6720 18.7359 24.8908 k = 0.6250-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0030 5.2356 16.0319 17.3393 19.1716 23.3119 k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0232 6.4566 15.1468 18.4483 20.3702 22.4445 k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev): -0.4008 10.5631 15.0570 20.2786 22.2917 22.3016 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0060 14.8067 16.1745 22.3349 22.5310 23.9984 k = 0.0000 0.5000 0.0000 ( 101 PWs) bands (ev): -0.8352 15.7883 15.9791 15.9791 16.6948 19.6305 k =-0.1250 0.6250-0.1250 ( 102 PWs) bands (ev): 0.7484 11.5552 13.9820 15.3797 16.8431 20.9945 k = 0.7500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1397 7.5222 12.0332 15.5077 17.2170 24.6967 k = 0.6250-0.1250 0.6250 ( 101 PWs) bands (ev): 4.1106 6.2837 10.9030 16.3666 18.2368 26.3744 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4601 9.5229 11.1704 17.9584 19.9899 25.7819 k = 0.0000 0.7500 0.0000 ( 104 PWs) bands (ev): 2.0191 10.9279 14.0595 14.5356 14.5356 18.2073 k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0824 8.6645 10.5465 14.4188 15.7415 20.0602 k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3730 6.8679 7.9529 15.0260 16.6758 24.2856 k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev): 5.3322 6.6439 13.4761 14.0562 14.0562 17.6954 k =-0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2570 12.1642 13.7101 17.2559 20.6545 22.4777 k = 0.6250-0.3750 0.8750 ( 103 PWs) bands (ev): 1.8823 8.4268 12.9754 15.1041 21.3116 23.4584 k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9627 13.3015 13.9658 21.8092 22.3648 k = 0.7500-0.2500 1.0000 ( 102 PWs) bands (ev): 2.5826 10.5748 11.2912 12.4298 19.1119 21.2514 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1677 7.3413 9.7861 12.0722 20.3586 24.5660 k = 0.5000 0.0000 0.7500 ( 108 PWs) bands (ev): 4.2439 7.9411 9.5098 13.1695 21.6037 24.9642 k =-0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8512 7.2030 10.0444 11.7573 18.5864 20.8033 k =-0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4162 7.4162 8.3730 9.6362 24.4638 24.8670 the Fermi energy is 8.1777 ev ! total energy = -4.18634465 Ry Harris-Foulkes estimate = -4.18634465 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 2.93961046 Ry hartree contribution = 0.01002924 Ry xc contribution = -1.63479860 Ry ewald contribution = -5.50183453 Ry smearing contrib. (-TS) = 0.00064879 Ry convergence has been achieved in 4 iterations Writing output data file al.save init_run : 0.02s CPU 0.01s WALL ( 1 calls) electrons : 0.09s CPU 0.11s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.07s CPU 0.10s WALL ( 5 calls) sum_band : 0.02s CPU 0.01s WALL ( 5 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 5 calls) mix_rho : 0.00s CPU 0.00s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 319 calls) cegterg : 0.07s CPU 0.09s WALL ( 145 calls) Called by sum_band: Called by *egterg: h_psi : 0.06s CPU 0.06s WALL ( 465 calls) g_psi : 0.00s CPU 0.00s WALL ( 291 calls) cdiaghg : 0.02s CPU 0.02s WALL ( 407 calls) Called by h_psi: h_psi:pot : 0.06s CPU 0.06s WALL ( 465 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 465 calls) vloc_psi : 0.06s CPU 0.05s WALL ( 465 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 465 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 465 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) fftw : 0.06s CPU 0.05s WALL ( 5500 calls) davcio : 0.00s CPU 0.00s WALL ( 29 calls) Parallel routines fft_scatter : 0.02s CPU 0.01s WALL ( 5521 calls) PWSCF : 0.18s CPU 0.19s WALL This run was terminated on: 14:36:14 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=