Program PWSCF v.6.5 starts on 25Apr2020 at 20:47:23 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 MPI processes distributed on 1 nodes Fft bands division: nmany = 1 Reading input from metal-tetrahedra.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 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 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/giannozz/q-e-dev/test-suite/..//pseudo/Al.pz-vbc.UPF MD5 check sum: f06ceae8da0fe5c02c98e3688433298c 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= 10 (tetrahedron method) cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 0.86 MB Initial potential from superposition of free atoms starting charge 2.99794, renormalised to 3.00000 Starting wfcs are 4 randomized atomic wfcs + 2 random wfcs total cpu time spent up to now is 0.1 secs 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 = 1.95E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -4.16608059 Ry estimated scf accuracy < 0.00584141 Ry iteration # 2 ecut= 15.00 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 0.3 secs total energy = -4.16607511 Ry estimated scf accuracy < 0.00045558 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 0.3 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 107 PWs) bands (ev): -2.7436 16.7420 20.1785 20.1785 23.2670 24.1711 k =-0.3750 0.3750-0.1250 ( 100 PWs) bands (ev): -0.4012 10.5627 15.0567 20.2783 22.2913 22.3015 k = 0.3750-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0026 5.2352 16.0316 17.3390 19.1711 23.3117 k = 0.1250-0.1250 0.3750 ( 105 PWs) bands (ev): -1.5650 13.6741 17.3089 18.8462 20.1247 22.7024 k =-0.1250 0.6250 0.1250 ( 102 PWs) bands (ev): 0.7480 11.5547 13.9816 15.3793 16.8426 20.9941 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1672 7.3409 9.7858 12.0718 20.3582 24.5657 k = 0.3750 0.1250 0.6250 ( 103 PWs) bands (ev): 1.8819 8.4264 12.9751 15.1037 21.3112 23.4581 k =-0.1250-0.8750 0.1250 ( 104 PWs) bands (ev): 4.0820 8.6641 10.5460 14.4185 15.7410 20.0598 k =-0.3750 0.3750 0.3750 ( 99 PWs) bands (ev): 0.7468 7.4144 19.3060 19.3060 21.3007 21.3008 k = 0.3750-0.3750 1.1250 ( 101 PWs) bands (ev): 4.1102 6.2833 10.9026 16.3663 18.2363 26.3743 the Fermi energy is 8.1533 ev ! total energy = -4.16607788 Ry estimated scf accuracy < 0.00000029 Ry The total energy is the sum of the following terms: one-electron contribution = 2.96053529 Ry hartree contribution = 0.00998611 Ry xc contribution = -1.63476476 Ry ewald contribution = -5.50183453 Ry convergence has been achieved in 3 iterations Writing output data file ./pwscf.save/ init_run : 0.01s CPU 0.02s WALL ( 1 calls) electrons : 0.25s CPU 0.25s 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) hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.05s CPU 0.05s WALL ( 4 calls) sum_band : 0.20s CPU 0.20s WALL ( 4 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 4 calls) mix_rho : 0.00s CPU 0.00s WALL ( 4 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 90 calls) cegterg : 0.05s CPU 0.05s WALL ( 40 calls) Called by *egterg: cdiaghg : 0.01s CPU 0.01s WALL ( 107 calls) h_psi : 0.04s CPU 0.04s WALL ( 127 calls) g_psi : 0.00s CPU 0.00s WALL ( 77 calls) Called by h_psi: h_psi:calbec : 0.00s CPU 0.00s WALL ( 127 calls) vloc_psi : 0.04s CPU 0.04s WALL ( 127 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 127 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 127 calls) fft : 0.00s CPU 0.00s WALL ( 12 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 0.03s CPU 0.03s WALL ( 1582 calls) Parallel routines PWSCF : 0.31s CPU 0.35s WALL This run was terminated on: 20:47:23 25Apr2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=