Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:29 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 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in ATOMIC_POSITIONS card Message from routine read_cards : ATOMIC_POSITIONS: units set to alat 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 Atomic positions and unit cell read from directory: /home/pietro/espresso-svn/tempdir/al.save/ 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 30 30 13 216 216 64 Max 31 31 14 218 218 65 Sum 121 121 55 869 869 259 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= 8 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry 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= 28 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0714286 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0714286 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0714286 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0714286 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0714286 k( 6) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0714286 k( 7) = ( 0.0000000 0.0000000 0.6000000), wk = 0.0714286 k( 8) = ( 0.0000000 0.0000000 0.7000000), wk = 0.0714286 k( 9) = ( 0.0000000 0.0000000 0.8000000), wk = 0.0714286 k( 10) = ( 0.0000000 0.0000000 0.9000000), wk = 0.0714286 k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0714286 k( 12) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0714286 k( 13) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0714286 k( 14) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0714286 k( 15) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0714286 k( 16) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0714286 k( 17) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0714286 k( 18) = ( 0.0000000 0.6000000 0.6000000), wk = 0.0714286 k( 19) = ( 0.0000000 0.7000000 0.7000000), wk = 0.0714286 k( 20) = ( 0.0000000 0.8000000 0.8000000), wk = 0.0714286 k( 21) = ( 0.0000000 0.9000000 0.9000000), wk = 0.0714286 k( 22) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0714286 k( 23) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0714286 k( 24) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0714286 k( 25) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0714286 k( 26) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0714286 k( 27) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0714286 k( 28) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0714286 Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 0.09Mb Estimated total allocated dynamical RAM > 0.37Mb The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/al.save/charge-density.dat Starting wfc are 4 randomized atomic wfcs + 4 random wfc Band Structure Calculation CG style diagonalization ethr = 3.33E-08, avg # of iterations = 19.1 total cpu time spent up to now is 0.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1911 21.1779 21.1779 21.1779 22.5548 22.5548 22.5548 25.0594 k = 0.0000 0.0000 0.1000 ( 113 PWs) bands (ev): -3.0960 20.2345 20.2345 20.4975 22.3537 23.6411 23.6411 25.9287 k = 0.0000 0.0000 0.2000 ( 109 PWs) bands (ev): -2.8098 18.9731 18.9731 19.2306 21.8284 24.6166 25.3242 25.3242 k = 0.0000 0.0000 0.3000 ( 109 PWs) bands (ev): -2.3374 17.8217 17.8217 17.9494 21.1220 21.9036 27.1376 27.1376 k = 0.0000 0.0000 0.4000 ( 101 PWs) bands (ev): -1.6744 16.7876 16.8290 16.8290 19.2414 20.3615 28.9855 28.9855 k = 0.0000 0.0000 0.5000 ( 101 PWs) bands (ev): -0.8358 15.7868 15.9782 15.9782 16.6943 19.6301 30.6861 30.7665 k = 0.0000 0.0000 0.6000 ( 105 PWs) bands (ev): 0.1793 14.2790 14.9597 15.2838 15.2838 18.9639 31.6188 32.4007 k = 0.0000 0.0000 0.7000 ( 104 PWs) bands (ev): 1.3652 12.0073 14.3128 14.7456 14.7456 18.4256 32.6725 33.8804 k = 0.0000 0.0000 0.8000 ( 104 PWs) bands (ev): 2.7094 9.8878 13.8493 14.3624 14.3624 18.0253 33.7772 35.2252 k = 0.0000 0.0000 0.9000 ( 108 PWs) bands (ev): 4.1820 7.9476 13.5676 14.1319 14.1319 17.7783 34.7373 36.3496 k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev): 5.3310 6.6439 13.4746 14.0553 14.0553 17.6952 35.1698 36.8707 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1911 21.1779 21.1779 21.1779 22.5548 22.5548 22.5548 25.0594 k = 0.0000 0.1000 0.1000 ( 113 PWs) bands (ev): -3.0010 18.9137 19.5392 21.3627 22.6653 23.4717 23.9539 26.8796 k = 0.0000 0.2000 0.2000 ( 105 PWs) bands (ev): -2.4299 16.1143 17.2993 21.9193 22.8616 24.0951 24.5795 25.4076 k = 0.0000 0.3000 0.3000 ( 99 PWs) bands (ev): -1.4870 13.5863 15.0769 21.6459 22.8444 23.7482 24.1181 24.8942 k = 0.0000 0.4000 0.4000 ( 101 PWs) bands (ev): -0.1882 11.3801 13.0087 19.6780 21.7703 24.1281 24.9937 25.9732 k = 0.0000 0.5000 0.5000 ( 97 PWs) bands (ev): 1.4594 9.5217 11.1700 17.9574 19.9890 25.7807 26.2524 27.3595 k = 0.0000 0.6000 0.6000 ( 101 PWs) bands (ev): 3.4334 8.0054 9.6038 16.5473 18.4499 27.7656 27.8169 29.0388 k = 0.0000 0.7000 0.7000 ( 101 PWs) bands (ev): 5.6963 6.8315 8.3756 15.4530 17.1962 26.1511 29.6916 30.0710 k = 0.0000 0.8000 0.8000 ( 102 PWs) bands (ev): 5.9965 7.2958 8.4235 14.6760 16.2200 22.4583 31.8163 32.6384 k = 0.0000 0.9000 0.9000 ( 102 PWs) bands (ev): 5.4971 6.8278 11.0939 14.2121 15.3774 19.2154 33.9822 35.2747 k = 0.0000 1.0000 1.0000 ( 108 PWs) bands (ev): 5.3310 6.6439 13.4746 14.0553 14.0553 17.6952 35.1698 36.8707 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1911 21.1779 21.1779 21.1779 22.5548 22.5548 22.5548 25.0594 k = 0.1000 0.1000 0.1000 ( 113 PWs) bands (ev): -2.9062 17.7709 20.4032 20.4032 23.3001 23.7477 23.7477 27.0024 k = 0.2000 0.2000 0.2000 ( 107 PWs) bands (ev): -2.0533 13.7137 19.6279 19.6279 23.0615 24.2362 24.2362 26.4754 k = 0.3000 0.3000 0.3000 ( 98 PWs) bands (ev): -0.6503 9.9632 19.2750 19.2750 22.4589 22.4589 22.9269 26.5121 k = 0.4000 0.4000 0.4000 ( 105 PWs) bands (ev): 1.2756 6.6142 19.3716 19.3716 20.9653 20.9653 23.1546 24.9938 k = 0.5000 0.5000 0.5000 ( 108 PWs) bands (ev): 3.5956 3.8189 19.8981 19.8981 19.9672 19.9672 23.7149 23.9816 Writing output data file al.save init_run : 0.00s CPU 0.02s WALL ( 1 calls) electrons : 0.27s CPU 0.39s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.27s CPU 0.39s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls) ccgdiagg : 0.24s CPU 0.37s WALL ( 54 calls) wfcrot : 0.03s CPU 0.02s WALL ( 54 calls) Called by sum_band: Called by *cgdiagg: h_psi : 0.18s CPU 0.21s WALL ( 4067 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 54 calls) Called by h_psi: h_psi:pot : 0.16s CPU 0.21s WALL ( 4067 calls) h_psi:calbec : 0.01s CPU 0.05s WALL ( 4067 calls) vloc_psi : 0.13s CPU 0.14s WALL ( 4067 calls) add_vuspsi : 0.02s CPU 0.01s WALL ( 4067 calls) h_1psi : 0.16s CPU 0.21s WALL ( 4013 calls) General routines calbec : 0.00s CPU 0.06s WALL ( 8080 calls) fft : 0.00s CPU 0.00s WALL ( 3 calls) fftw : 0.11s CPU 0.12s WALL ( 8890 calls) davcio : 0.00s CPU 0.00s WALL ( 28 calls) Parallel routines fft_scatter : 0.04s CPU 0.05s WALL ( 8893 calls) PWSCF : 0.66s CPU 0.87s WALL This run was terminated on: 13:23:30 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=