Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:17 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 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 10 216 216 45 Max 31 31 11 218 218 46 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-06 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= 60 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 cart. coord. in units 2pi/alat k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0078125 k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0234375 k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0234375 k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0234375 k( 5) = ( 0.0625000 0.0625000 0.5625000), wk = 0.0234375 k( 6) = ( 0.0625000 0.0625000 0.6875000), wk = 0.0234375 k( 7) = ( 0.0625000 0.0625000 0.8125000), wk = 0.0234375 k( 8) = ( 0.0625000 0.0625000 0.9375000), wk = 0.0234375 k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0234375 k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0468750 k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0468750 k( 12) = ( 0.0625000 0.1875000 0.5625000), wk = 0.0468750 k( 13) = ( 0.0625000 0.1875000 0.6875000), wk = 0.0468750 k( 14) = ( 0.0625000 0.1875000 0.8125000), wk = 0.0468750 k( 15) = ( 0.0625000 0.1875000 0.9375000), wk = 0.0468750 k( 16) = ( 0.0625000 0.3125000 0.3125000), wk = 0.0234375 k( 17) = ( 0.0625000 0.3125000 0.4375000), wk = 0.0468750 k( 18) = ( 0.0625000 0.3125000 0.5625000), wk = 0.0468750 k( 19) = ( 0.0625000 0.3125000 0.6875000), wk = 0.0468750 k( 20) = ( 0.0625000 0.3125000 0.8125000), wk = 0.0468750 k( 21) = ( 0.0625000 0.3125000 0.9375000), wk = 0.0468750 k( 22) = ( 0.0625000 0.4375000 0.4375000), wk = 0.0234375 k( 23) = ( 0.0625000 0.4375000 0.5625000), wk = 0.0468750 k( 24) = ( 0.0625000 0.4375000 0.6875000), wk = 0.0468750 k( 25) = ( 0.0625000 0.4375000 0.8125000), wk = 0.0468750 k( 26) = ( 0.0625000 0.4375000 0.9375000), wk = 0.0468750 k( 27) = ( 0.0625000 0.5625000 0.5625000), wk = 0.0234375 k( 28) = ( 0.0625000 0.5625000 0.6875000), wk = 0.0468750 k( 29) = ( 0.0625000 0.5625000 0.8125000), wk = 0.0468750 k( 30) = ( 0.0625000 0.6875000 0.6875000), wk = 0.0234375 k( 31) = ( 0.0625000 0.6875000 0.8125000), wk = 0.0468750 k( 32) = ( 0.0625000 0.8125000 0.8125000), wk = 0.0234375 k( 33) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0078125 k( 34) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0234375 k( 35) = ( 0.1875000 0.1875000 0.4375000), wk = 0.0234375 k( 36) = ( 0.1875000 0.1875000 0.5625000), wk = 0.0234375 k( 37) = ( 0.1875000 0.1875000 0.6875000), wk = 0.0234375 k( 38) = ( 0.1875000 0.1875000 0.8125000), wk = 0.0234375 k( 39) = ( 0.1875000 0.3125000 0.3125000), wk = 0.0234375 k( 40) = ( 0.1875000 0.3125000 0.4375000), wk = 0.0468750 k( 41) = ( 0.1875000 0.3125000 0.5625000), wk = 0.0468750 k( 42) = ( 0.1875000 0.3125000 0.6875000), wk = 0.0468750 k( 43) = ( 0.1875000 0.3125000 0.8125000), wk = 0.0468750 k( 44) = ( 0.1875000 0.4375000 0.4375000), wk = 0.0234375 k( 45) = ( 0.1875000 0.4375000 0.5625000), wk = 0.0468750 k( 46) = ( 0.1875000 0.4375000 0.6875000), wk = 0.0468750 k( 47) = ( 0.1875000 0.4375000 0.8125000), wk = 0.0468750 k( 48) = ( 0.1875000 0.5625000 0.5625000), wk = 0.0234375 k( 49) = ( 0.1875000 0.5625000 0.6875000), wk = 0.0468750 k( 50) = ( 0.1875000 0.6875000 0.6875000), wk = 0.0234375 k( 51) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0078125 k( 52) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0234375 k( 53) = ( 0.3125000 0.3125000 0.5625000), wk = 0.0234375 k( 54) = ( 0.3125000 0.3125000 0.6875000), wk = 0.0234375 k( 55) = ( 0.3125000 0.4375000 0.4375000), wk = 0.0234375 k( 56) = ( 0.3125000 0.4375000 0.5625000), wk = 0.0468750 k( 57) = ( 0.3125000 0.4375000 0.6875000), wk = 0.0468750 k( 58) = ( 0.3125000 0.5625000 0.5625000), wk = 0.0234375 k( 59) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0078125 k( 60) = ( 0.4375000 0.4375000 0.5625000), wk = 0.0234375 Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 0.32Mb Estimated total allocated dynamical RAM > 1.27Mb 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 = 1.96E-04, avg # of iterations = 1.3 total cpu time spent up to now is 0.3 secs total energy = -4.18725894 Ry Harris-Foulkes estimate = -4.18807159 Ry estimated scf accuracy < 0.00587690 Ry iteration # 2 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.4 secs total energy = -4.18725454 Ry Harris-Foulkes estimate = -4.18728399 Ry estimated scf accuracy < 0.00045528 Ry iteration # 3 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 1.4 total cpu time spent up to now is 0.5 secs End of self-consistent calculation k = 0.0625 0.0625 0.0625 ( 113 PWs) bands (ev): -3.0799 19.3074 20.7685 20.7685 23.1338 23.1338 k = 0.0625 0.0625 0.1875 ( 111 PWs) bands (ev): -2.7827 17.6258 19.1892 20.2770 22.4670 24.4737 k = 0.0625 0.0625 0.3125 ( 106 PWs) bands (ev): -2.1902 16.0983 17.7532 18.9160 21.4294 21.8088 k = 0.0625 0.0625 0.4375 ( 103 PWs) bands (ev): -1.3094 14.7950 16.5526 17.6159 18.3710 20.6640 k = 0.0625 0.0625 0.5625 ( 103 PWs) bands (ev): -0.1500 13.7345 15.2343 15.5866 16.6092 19.8030 k = 0.0625 0.0625 0.6875 ( 105 PWs) bands (ev): 1.2791 12.3162 12.9847 14.8645 15.7970 19.0940 k = 0.0625 0.0625 0.8125 ( 105 PWs) bands (ev): 2.9581 9.6946 12.4277 14.3844 15.2584 18.6076 k = 0.0625 0.0625 0.9375 ( 103 PWs) bands (ev): 4.8009 7.3728 12.1587 14.1469 14.9892 18.3586 k = 0.0625 0.1875 0.1875 ( 108 PWs) bands (ev): -2.4860 15.9029 18.1433 21.3063 23.3526 23.7861 k = 0.0625 0.1875 0.3125 ( 104 PWs) bands (ev): -1.8951 14.3532 16.7499 20.7070 21.6902 23.3075 k = 0.0625 0.1875 0.4375 ( 103 PWs) bands (ev): -1.0179 13.0416 15.5182 18.6011 19.5712 22.3333 k = 0.0625 0.1875 0.5625 ( 102 PWs) bands (ev): 0.1388 11.9819 14.4666 15.6002 18.5654 21.5046 k = 0.0625 0.1875 0.6875 ( 102 PWs) bands (ev): 1.5641 11.1704 12.5879 13.8689 17.7882 20.8342 k = 0.0625 0.1875 0.8125 ( 104 PWs) bands (ev): 3.2366 9.9113 10.7193 13.3151 17.2629 20.3726 k = 0.0625 0.1875 0.9375 ( 104 PWs) bands (ev): 5.0685 7.6399 10.4174 13.0518 17.0000 20.1366 k = 0.0625 0.3125 0.3125 ( 104 PWs) bands (ev): -1.3100 12.7878 15.3547 21.4109 22.4619 23.4837 k = 0.0625 0.3125 0.4375 ( 101 PWs) bands (ev): -0.4382 11.4704 14.1065 19.0232 21.9957 23.4256 k = 0.0625 0.3125 0.5625 ( 103 PWs) bands (ev): 0.7106 10.4079 13.0602 16.0835 21.1128 23.5045 k = 0.0625 0.3125 0.6875 ( 104 PWs) bands (ev): 2.1275 9.6064 12.1738 13.3550 20.3731 23.0355 k = 0.0625 0.3125 0.8125 ( 103 PWs) bands (ev): 3.7898 9.0570 10.4576 11.9431 19.8653 22.6355 k = 0.0625 0.3125 0.9375 ( 104 PWs) bands (ev): 5.6027 8.1189 8.8987 11.6128 19.6076 22.4238 k = 0.0625 0.4375 0.4375 ( 98 PWs) bands (ev): 0.4258 10.1489 12.8399 19.0288 21.0991 24.0186 k = 0.0625 0.4375 0.5625 ( 101 PWs) bands (ev): 1.5646 9.0859 11.7852 16.7673 21.3155 23.8773 k = 0.0625 0.4375 0.6875 ( 104 PWs) bands (ev): 2.9671 8.2848 10.9629 14.0393 22.3896 23.2846 k = 0.0625 0.4375 0.8125 ( 105 PWs) bands (ev): 4.6116 7.7492 10.3043 11.5745 22.6874 23.8325 k = 0.0625 0.4375 0.9375 ( 105 PWs) bands (ev): 6.3928 7.4658 8.9446 10.4210 22.4673 24.6834 k = 0.0625 0.5625 0.5625 ( 103 PWs) bands (ev): 2.6901 8.0223 10.7231 17.0674 19.0228 26.0922 k = 0.0625 0.5625 0.6875 ( 103 PWs) bands (ev): 4.0752 7.2232 9.9080 14.9931 19.5276 26.1774 k = 0.0625 0.5625 0.8125 ( 105 PWs) bands (ev): 5.6857 6.6995 9.3428 12.5059 20.9132 25.7086 k = 0.0625 0.6875 0.6875 ( 101 PWs) bands (ev): 5.4261 6.4363 9.0994 15.6025 17.3699 26.6310 k = 0.0625 0.6875 0.8125 ( 104 PWs) bands (ev): 5.8605 7.0397 8.5731 13.7265 18.1484 24.3656 k = 0.0625 0.8125 0.8125 ( 102 PWs) bands (ev): 5.3362 7.8453 8.7942 14.6307 16.1488 22.0436 k = 0.1875 0.1875 0.1875 ( 107 PWs) bands (ev): -2.1901 14.2077 19.7033 19.7033 23.0958 24.4168 k = 0.1875 0.1875 0.3125 ( 103 PWs) bands (ev): -1.6022 12.6561 18.2573 19.6998 21.8870 24.1375 k = 0.1875 0.1875 0.4375 ( 105 PWs) bands (ev): -0.7295 11.3378 17.0420 18.5894 18.9494 24.1622 k = 0.1875 0.1875 0.5625 ( 104 PWs) bands (ev): 0.4235 10.2730 15.7513 16.0744 17.7753 23.3711 k = 0.1875 0.1875 0.6875 ( 105 PWs) bands (ev): 1.8454 9.4651 12.9088 15.3509 16.9731 22.7216 k = 0.1875 0.1875 0.8125 ( 104 PWs) bands (ev): 3.5133 8.8963 10.3142 14.8697 16.4257 22.2720 k = 0.1875 0.3125 0.3125 ( 102 PWs) bands (ev): -1.0183 11.0929 17.3992 20.7073 21.7719 23.2798 k = 0.1875 0.3125 0.4375 ( 103 PWs) bands (ev): -0.1505 9.7666 16.2018 19.2543 20.4577 23.5593 k = 0.1875 0.3125 0.5625 ( 106 PWs) bands (ev): 0.9941 8.6943 15.1663 16.3379 19.6300 24.4259 k = 0.1875 0.3125 0.6875 ( 103 PWs) bands (ev): 2.4085 7.8865 13.3829 14.5389 18.9090 24.8573 k = 0.1875 0.3125 0.8125 ( 104 PWs) bands (ev): 4.0638 7.3414 10.8134 13.9892 18.4047 24.5585 k = 0.1875 0.4375 0.4375 ( 101 PWs) bands (ev): 0.7107 8.4335 14.9983 19.2757 21.2445 22.2835 k = 0.1875 0.4375 0.5625 ( 103 PWs) bands (ev): 1.8458 7.3549 13.9711 17.0143 21.4660 22.2907 k = 0.1875 0.4375 0.6875 ( 101 PWs) bands (ev): 3.2459 6.5440 13.1252 14.3432 21.5714 22.7620 k = 0.1875 0.4375 0.8125 ( 103 PWs) bands (ev): 4.8731 6.0141 11.5321 12.8294 21.1470 24.1571 k = 0.1875 0.5625 0.5625 ( 103 PWs) bands (ev): 2.9682 6.2742 12.9433 17.3100 19.2578 24.3072 k = 0.1875 0.5625 0.6875 ( 103 PWs) bands (ev): 4.3400 5.4702 12.1435 15.2501 19.7667 24.5021 k = 0.1875 0.6875 0.6875 ( 101 PWs) bands (ev): 4.6026 5.7549 11.3580 15.8451 17.6333 26.7387 k = 0.3125 0.3125 0.3125 ( 98 PWs) bands (ev): -0.4381 9.5216 19.2619 19.2619 22.2491 22.2491 k = 0.3125 0.3125 0.4375 ( 103 PWs) bands (ev): 0.4236 8.1830 18.0352 19.5085 19.7045 22.9993 k = 0.3125 0.3125 0.5625 ( 104 PWs) bands (ev): 1.5633 7.1005 16.7598 17.0580 18.8533 24.0151 k = 0.3125 0.3125 0.6875 ( 105 PWs) bands (ev): 2.9662 6.2849 13.9560 16.3264 18.1466 25.2901 k = 0.3125 0.4375 0.4375 ( 103 PWs) bands (ev): 1.2790 6.8356 17.4107 19.7704 20.7818 21.3526 k = 0.3125 0.4375 0.5625 ( 103 PWs) bands (ev): 2.4087 5.7457 16.4378 17.5059 20.7539 21.8470 k = 0.3125 0.4375 0.6875 ( 103 PWs) bands (ev): 3.7925 4.9319 14.6888 15.7813 20.2147 23.0298 k = 0.3125 0.5625 0.5625 ( 105 PWs) bands (ev): 3.5176 4.6554 15.4924 17.7989 19.6741 22.7872 k = 0.4375 0.4375 0.4375 ( 105 PWs) bands (ev): 2.1276 5.4734 19.5273 19.5274 20.5236 20.5239 k = 0.4375 0.4375 0.5625 ( 106 PWs) bands (ev): 3.2420 4.3786 18.1677 18.5361 20.0806 21.5257 the Fermi energy is 8.2612 ev ! total energy = -4.18725745 Ry Harris-Foulkes estimate = -4.18725737 Ry estimated scf accuracy < 0.00000032 Ry The total energy is the sum of the following terms: one-electron contribution = 2.93900604 Ry hartree contribution = 0.00981110 Ry xc contribution = -1.63461696 Ry ewald contribution = -5.50183453 Ry smearing contrib. (-TS) = 0.00037690 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -17.45 -0.00011864 0.00000000 -0.00000000 -17.45 0.00 -0.00 0.00000000 -0.00011864 0.00000000 0.00 -17.45 0.00 -0.00000000 0.00000000 -0.00011864 -0.00 0.00 -17.45 Writing output data file al.save init_run : 0.02s CPU 0.03s WALL ( 1 calls) electrons : 0.24s CPU 0.42s WALL ( 1 calls) forces : 0.00s CPU 0.00s WALL ( 1 calls) stress : 0.01s CPU 0.02s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.21s CPU 0.35s WALL ( 4 calls) sum_band : 0.02s CPU 0.05s WALL ( 4 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 4 calls) mix_rho : 0.00s CPU 0.00s WALL ( 4 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 660 calls) cegterg : 0.20s CPU 0.33s WALL ( 240 calls) Called by sum_band: Called by *egterg: h_psi : 0.11s CPU 0.15s WALL ( 775 calls) g_psi : 0.00s CPU 0.00s WALL ( 475 calls) cdiaghg : 0.05s CPU 0.10s WALL ( 655 calls) Called by h_psi: h_psi:pot : 0.10s CPU 0.15s WALL ( 775 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 775 calls) vloc_psi : 0.08s CPU 0.13s WALL ( 775 calls) add_vuspsi : 0.01s CPU 0.00s WALL ( 775 calls) General routines calbec : 0.02s CPU 0.02s WALL ( 1075 calls) fft : 0.00s CPU 0.00s WALL ( 22 calls) fftw : 0.09s CPU 0.15s WALL ( 9492 calls) davcio : 0.00s CPU 0.00s WALL ( 60 calls) Parallel routines fft_scatter : 0.03s CPU 0.08s WALL ( 9514 calls) PWSCF : 0.45s CPU 0.67s WALL This run was terminated on: 13:23:18 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=