Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:51:25 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 Serial multi-threaded version, running on 4 processor cores Reading input from metal-fermi_dirac.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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 121 121 37 869 869 169 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/fs395/scratch/QE/espresso/test-suite/..//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= 10 Fermi-Dirac smearing, width (Ry)= 0.0500 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000 k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000 k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000 k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000 k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000 k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000 k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000 Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 0.75MB 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: 0.8 Mb Self-consistent Calculation iteration # 1 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs total energy = -4.20868278 Ry Harris-Foulkes estimate = -4.20945992 Ry estimated scf accuracy < 0.00569006 Ry iteration # 2 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs total energy = -4.20867864 Ry Harris-Foulkes estimate = -4.20870674 Ry estimated scf accuracy < 0.00044105 Ry iteration # 3 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-05, avg # of iterations = 1.4 total cpu time spent up to now is 0.1 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 107 PWs) bands (ev): -2.7443 16.7411 20.1776 20.1776 23.2660 24.1701 k = 0.1250 0.1250 0.3750 ( 105 PWs) bands (ev): -1.5658 13.6731 17.3081 18.8453 20.1238 22.7017 k = 0.1250 0.1250 0.6250 ( 102 PWs) bands (ev): 0.7472 11.5538 13.9809 15.3785 16.8416 20.9935 k = 0.1250 0.1250 0.8750 ( 104 PWs) bands (ev): 4.0812 8.6635 10.5450 14.4177 15.7400 20.0593 k = 0.1250 0.3750 0.3750 ( 100 PWs) bands (ev): -0.4020 10.5617 15.0559 20.2774 22.2908 22.3006 k = 0.1250 0.3750 0.6250 ( 103 PWs) bands (ev): 1.8811 8.4255 12.9744 15.1029 21.3103 23.4573 k = 0.1250 0.3750 0.8750 ( 104 PWs) bands (ev): 5.1664 7.3400 9.7851 12.0710 20.3573 24.5649 k = 0.1250 0.6250 0.6250 ( 101 PWs) bands (ev): 4.1094 6.2824 10.9020 16.3654 18.2355 26.3735 k = 0.3750 0.3750 0.3750 ( 99 PWs) bands (ev): 0.7460 7.4135 19.3051 19.3051 21.2999 21.3000 k = 0.3750 0.3750 0.6250 ( 103 PWs) bands (ev): 3.0018 5.2344 16.0308 17.3381 19.1703 23.3108 the Fermi energy is 8.2800 ev ! total energy = -4.20868148 Ry Harris-Foulkes estimate = -4.20868139 Ry estimated scf accuracy < 0.00000030 Ry The total energy is the sum of the following terms: one-electron contribution = 2.96284101 Ry hartree contribution = 0.00975533 Ry xc contribution = -1.63459930 Ry ewald contribution = -5.50183453 Ry smearing contrib. (-TS) = -0.04484398 Ry convergence has been achieved in 3 iterations Writing output data file pwscf.save init_run : 0.04s CPU 0.02s WALL ( 1 calls) electrons : 0.29s CPU 0.08s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.23s CPU 0.06s WALL ( 4 calls) sum_band : 0.04s CPU 0.01s 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 : 0.01s CPU 0.00s WALL ( 90 calls) cegterg : 0.23s CPU 0.06s WALL ( 40 calls) Called by sum_band: Called by *egterg: h_psi : 0.19s CPU 0.05s WALL ( 126 calls) g_psi : 0.00s CPU 0.00s WALL ( 76 calls) cdiaghg : 0.03s CPU 0.01s WALL ( 106 calls) Called by h_psi: h_psi:pot : 0.19s CPU 0.05s WALL ( 126 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 126 calls) vloc_psi : 0.18s CPU 0.04s WALL ( 126 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 126 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 126 calls) fft : 0.00s CPU 0.00s WALL ( 17 calls) fftw : 0.18s CPU 0.04s WALL ( 1576 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) PWSCF : 0.35s CPU 0.16s WALL This run was terminated on: 23:51:25 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=