Program PWSCF v.6.8 starts on 6Nov2021 at 8: 0:45 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); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); 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 10568 MiB available memory on the printing compute node when the environment starts Reading input from scf.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) = 4 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 463 463 151 6615 6615 1243 Using Slab Decomposition bravais-lattice index = 10 lattice parameter (alat) = 7.4861 a.u. unit-cell volume = 104.8834 (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 = 60.0000 Ry charge density cutoff = 240.0000 Ry scf 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 0) celldm(1)= 7.486100 celldm(2)= 1.000000 celldm(3)= 1.000000 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) = ( 0.500000 0.500000 0.000000 ) a(3) = ( 0.000000 0.500000 0.500000 ) 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/espresso/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 26.98200 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= 120 Methfessel-Paxton smearing, width (Ry)= 0.0200 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 6615 G-vectors FFT dimensions: ( 27, 27, 27) Estimated max dynamical RAM per process > 13.68 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 0.4 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 2.1 total cpu time spent up to now is 1.7 secs total energy = -4.19039345 Ry estimated scf accuracy < 0.00574608 Ry iteration # 2 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 1.0 total cpu time spent up to now is 2.1 secs total energy = -4.19055559 Ry estimated scf accuracy < 0.00044424 Ry iteration # 3 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 2.0 total cpu time spent up to now is 2.6 secs total energy = -4.19055900 Ry estimated scf accuracy < 0.00000030 Ry iteration # 4 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 2.4 total cpu time spent up to now is 3.1 secs total energy = -4.19055903 Ry estimated scf accuracy < 5.5E-09 Ry iteration # 5 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 1.3 total cpu time spent up to now is 3.5 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.4614 ev ! total energy = -4.19055903 Ry estimated scf accuracy < 7.4E-12 Ry smearing contrib. (-TS) = 0.00005105 Ry internal energy E=F+TS = -4.19061007 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = 2.94916797 Ry hartree contribution = 0.00985727 Ry xc contribution = -1.63758516 Ry ewald contribution = -5.51205016 Ry convergence has been achieved in 5 iterations Writing all to output data dir ./tmp/Al.save/ init_run : 0.22s CPU 0.27s WALL ( 1 calls) electrons : 3.06s CPU 3.13s WALL ( 1 calls) Called by init_run: wfcinit : 0.19s CPU 0.19s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) hinit0 : 0.01s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 2.54s CPU 2.59s WALL ( 6 calls) sum_band : 0.51s CPU 0.52s WALL ( 6 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 6 calls) mix_rho : 0.00s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.10s WALL ( 1560 calls) init_us_2:cp : 0.09s CPU 0.09s WALL ( 1560 calls) cegterg : 2.45s CPU 2.50s WALL ( 720 calls) Called by *egterg: cdiaghg : 0.09s CPU 0.09s WALL ( 2345 calls) h_psi : 2.35s CPU 2.39s WALL ( 2585 calls) g_psi : 0.01s CPU 0.01s WALL ( 1745 calls) Called by h_psi: h_psi:calbec : 0.02s CPU 0.02s WALL ( 2585 calls) vloc_psi : 2.28s CPU 2.32s WALL ( 2585 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 2585 calls) General routines calbec : 0.02s CPU 0.02s WALL ( 2585 calls) fft : 0.01s CPU 0.05s WALL ( 18 calls) ffts : 0.00s CPU 0.00s WALL ( 6 calls) fftw : 2.35s CPU 2.40s WALL ( 28148 calls) Parallel routines PWSCF : 3.32s CPU 3.52s WALL This run was terminated on: 8: 0:49 6Nov2021 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=