Program PWSCF v.6.0 (svn rev. 13298) starts on 10Feb2017 at 10:10:37 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 8 processors R & G space division: proc/nbgrp/npool/nimage = 8 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 15 15 6 117 117 31 Max 16 16 7 121 121 33 Sum 121 121 55 941 941 259 Title: EELS bravais-lattice index = 2 lattice parameter (alat) = 7.6000 a.u. unit-cell volume = 109.7440 (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 = 16.0000 Ry charge density cutoff = 64.0000 Ry convergence threshold = 1.0E-10 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)= 7.600000 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: ../pseudo/Al.pz-vbc.UPF MD5 check sum: 13b59ac2968bcb74bf87a15840bc9960 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= 6 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.1666667 0.1666667 0.1666667), wk = 0.1481481 k( 2) = ( 0.5000000 -0.5000000 0.8333333), wk = 0.4444444 k( 3) = ( 0.1666667 -0.1666667 0.5000000), wk = 0.4444444 k( 4) = ( -0.1666667 -1.1666667 0.1666667), wk = 0.4444444 k( 5) = ( -0.5000000 -0.8333333 -0.1666667), wk = 0.4444444 k( 6) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0740741 Dense grid: 941 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 0.11MB Estimated total allocated dynamical RAM > 0.89MB 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 0.1 secs per-process dynamical memory: 16.0 Mb Self-consistent Calculation iteration # 1 ecut= 16.00 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 = 1.89E-04, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -4.19606167 Ry Harris-Foulkes estimate = -4.19685652 Ry estimated scf accuracy < 0.00564657 Ry iteration # 2 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs total energy = -4.19605461 Ry Harris-Foulkes estimate = -4.19608745 Ry estimated scf accuracy < 0.00043801 Ry iteration # 3 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs total energy = -4.19605755 Ry Harris-Foulkes estimate = -4.19605748 Ry estimated scf accuracy < 0.00000026 Ry iteration # 4 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-09, avg # of iterations = 1.8 total cpu time spent up to now is 0.1 secs total energy = -4.19605758 Ry Harris-Foulkes estimate = -4.19605758 Ry estimated scf accuracy < 2.7E-09 Ry iteration # 5 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-11, avg # of iterations = 1.5 total cpu time spent up to now is 0.1 secs End of self-consistent calculation k =-0.1667 0.1667 0.1667 ( 122 PWs) bands (ev): -2.5559 14.4744 19.1427 19.1427 22.3564 23.6862 k = 0.5000-0.5000 0.8333 ( 121 PWs) bands (ev): 1.4511 7.1807 12.9616 17.4873 19.4497 22.7274 k = 0.1667-0.1667 0.5000 ( 120 PWs) bands (ev): -0.5317 10.8611 15.7730 16.5136 17.4254 22.2406 k =-0.1667-1.1667 0.1667 ( 114 PWs) bands (ev): 3.3818 8.8994 9.3848 14.0914 15.5844 20.7000 k =-0.5000-0.8333-0.1667 ( 114 PWs) bands (ev): 5.1712 5.4128 10.8549 11.4660 21.7488 22.4006 k = 0.5000-0.5000-0.5000 ( 120 PWs) bands (ev): 3.3383 3.4630 19.0810 19.0810 19.3606 19.3606 the Fermi energy is 8.7146 ev ! total energy = -4.19605758 Ry Harris-Foulkes estimate = -4.19605758 Ry estimated scf accuracy < 7.8E-12 Ry The total energy is the sum of the following terms: one-electron contribution = 2.83979952 Ry hartree contribution = 0.00932223 Ry xc contribution = -1.61501770 Ry ewald contribution = -5.42944195 Ry smearing contrib. (-TS) = -0.00071968 Ry convergence has been achieved in 5 iterations Writing output data file Al.save init_run : 0.01s CPU 0.01s WALL ( 1 calls) electrons : 0.04s CPU 0.08s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.03s CPU 0.06s WALL ( 6 calls) sum_band : 0.00s CPU 0.01s WALL ( 6 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 78 calls) cegterg : 0.03s CPU 0.06s WALL ( 36 calls) Called by sum_band: Called by *egterg: h_psi : 0.03s CPU 0.04s WALL ( 112 calls) g_psi : 0.00s CPU 0.00s WALL ( 70 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 100 calls) Called by h_psi: h_psi:pot : 0.03s CPU 0.04s WALL ( 112 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 112 calls) vloc_psi : 0.02s CPU 0.04s WALL ( 112 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 112 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 112 calls) fft : 0.00s CPU 0.00s WALL ( 25 calls) fftw : 0.02s CPU 0.04s WALL ( 1328 calls) davcio : 0.00s CPU 0.00s WALL ( 6 calls) Parallel routines fft_scatter : 0.02s CPU 0.03s WALL ( 1353 calls) PWSCF : 0.13s CPU 0.26s WALL This run was terminated on: 10:10:38 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=