Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14: 2:11 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 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Reading data from directory: /home/pietro/espresso-svn/tempdir/al.save Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 434 434 90 Max 61 61 22 435 435 91 Sum 121 121 43 869 869 181 Dynamical matrices for ( 4, 4, 4) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 30 434 434 168 Max 61 61 31 435 435 171 Sum 121 121 61 869 869 339 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 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= 576 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 0.22MB Estimated total allocated dynamical RAM > 0.43MB The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/_ph0/al.q_5/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.4 total cpu time spent up to now is 2.1 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1776 ev Writing output data file al.save 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 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 576 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 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 Mode symmetry, C_s (m) point group: Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' To be done Representation 3 1 modes -A'' To be done Alpha used in Ewald sum = 0.7000 PHONON : 2.60s CPU 2.81s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 3.0 secs av.it.: 4.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.561E-04 iter # 2 total cpu time : 3.1 secs av.it.: 5.4 thresh= 1.250E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.316E-04 iter # 3 total cpu time : 3.3 secs av.it.: 4.7 thresh= 1.522E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.116E-07 iter # 4 total cpu time : 3.4 secs av.it.: 5.7 thresh= 3.341E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.664E-09 iter # 5 total cpu time : 3.6 secs av.it.: 5.6 thresh= 5.161E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.502E-10 iter # 6 total cpu time : 3.8 secs av.it.: 5.6 thresh= 1.226E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.873E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 4.1 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.262E-05 iter # 2 total cpu time : 4.2 secs av.it.: 5.7 thresh= 5.711E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.558E-05 iter # 3 total cpu time : 4.4 secs av.it.: 5.0 thresh= 5.965E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.596E-07 iter # 4 total cpu time : 4.6 secs av.it.: 5.4 thresh= 6.779E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.987E-09 iter # 5 total cpu time : 4.7 secs av.it.: 5.6 thresh= 4.457E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.537E-11 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 5.0 secs av.it.: 3.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.875E-07 iter # 2 total cpu time : 5.2 secs av.it.: 5.4 thresh= 6.982E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.225E-08 iter # 3 total cpu time : 5.3 secs av.it.: 4.8 thresh= 1.107E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.339E-10 iter # 4 total cpu time : 5.5 secs av.it.: 4.9 thresh= 3.056E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.370E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 24 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 0.750000000 -0.250000000 -0.750000000 3 0.750000000 0.250000000 -0.750000000 4 -0.750000000 -0.750000000 0.250000000 5 -0.750000000 -0.750000000 -0.250000000 6 -0.750000000 0.750000000 0.250000000 7 -0.750000000 0.750000000 -0.250000000 8 -0.750000000 0.250000000 -0.750000000 9 -0.750000000 0.250000000 0.750000000 10 -0.750000000 -0.250000000 -0.750000000 11 0.750000000 0.250000000 0.750000000 12 -0.250000000 0.750000000 0.750000000 13 0.250000000 0.750000000 -0.750000000 14 -0.250000000 -0.750000000 -0.750000000 15 -0.250000000 0.750000000 -0.750000000 16 0.750000000 0.750000000 -0.250000000 17 0.750000000 -0.750000000 0.250000000 18 0.250000000 -0.750000000 0.750000000 19 0.250000000 0.750000000 0.750000000 20 -0.250000000 -0.750000000 0.750000000 21 -0.750000000 -0.250000000 0.750000000 22 0.750000000 0.750000000 0.250000000 23 0.250000000 -0.750000000 -0.750000000 24 0.750000000 -0.750000000 -0.250000000 Diagonalizing the dynamical matrix q = ( 0.750000000 -0.250000000 0.750000000 ) ************************************************************************** freq ( 1) = 5.392355 [THz] = 179.869603 [cm-1] freq ( 2) = 6.727117 [THz] = 224.392464 [cm-1] freq ( 3) = 8.791321 [THz] = 293.246917 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1 - 1) = 179.9 [cm-1] --> A'' freq ( 2 - 2) = 224.4 [cm-1] --> A' freq ( 3 - 3) = 293.2 [cm-1] --> A' electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321793 eV lambda( 1)= 0.0085 gamma= 0.32 GHz lambda( 2)= 0.0210 gamma= 1.22 GHz lambda( 3)= 0.0282 gamma= 2.79 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV lambda( 1)= 0.0619 gamma= 3.23 GHz lambda( 2)= 0.1351 gamma= 10.99 GHz lambda( 3)= 0.2006 gamma= 27.86 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV lambda( 1)= 0.0788 gamma= 4.65 GHz lambda( 2)= 0.1337 gamma= 12.27 GHz lambda( 3)= 0.2248 gamma= 35.22 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV lambda( 1)= 0.0854 gamma= 5.33 GHz lambda( 2)= 0.1173 gamma= 11.40 GHz lambda( 3)= 0.2241 gamma= 37.20 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV lambda( 1)= 0.0862 gamma= 5.58 GHz lambda( 2)= 0.1049 gamma= 10.56 GHz lambda( 3)= 0.2157 gamma= 37.08 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV lambda( 1)= 0.0865 gamma= 5.76 GHz lambda( 2)= 0.0980 gamma= 10.15 GHz lambda( 3)= 0.2078 gamma= 36.76 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV lambda( 1)= 0.0874 gamma= 5.96 GHz lambda( 2)= 0.0950 gamma= 10.08 GHz lambda( 3)= 0.2030 gamma= 36.79 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV lambda( 1)= 0.0887 gamma= 6.18 GHz lambda( 2)= 0.0944 gamma= 10.23 GHz lambda( 3)= 0.2010 gamma= 37.20 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV lambda( 1)= 0.0902 gamma= 6.39 GHz lambda( 2)= 0.0951 gamma= 10.49 GHz lambda( 3)= 0.2008 gamma= 37.84 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV lambda( 1)= 0.0916 gamma= 6.58 GHz lambda( 2)= 0.0964 gamma= 10.79 GHz lambda( 3)= 0.2017 gamma= 38.55 GHz Number of q in the star = 24 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 0.750000000 -0.250000000 -0.750000000 3 0.750000000 0.250000000 -0.750000000 4 -0.750000000 -0.750000000 0.250000000 5 -0.750000000 -0.750000000 -0.250000000 6 -0.750000000 0.750000000 0.250000000 7 -0.750000000 0.750000000 -0.250000000 8 -0.750000000 0.250000000 -0.750000000 9 -0.750000000 0.250000000 0.750000000 10 -0.750000000 -0.250000000 -0.750000000 11 0.750000000 0.250000000 0.750000000 12 -0.250000000 0.750000000 0.750000000 13 0.250000000 0.750000000 -0.750000000 14 -0.250000000 -0.750000000 -0.750000000 15 -0.250000000 0.750000000 -0.750000000 16 0.750000000 0.750000000 -0.250000000 17 0.750000000 -0.750000000 0.250000000 18 0.250000000 -0.750000000 0.750000000 19 0.250000000 0.750000000 0.750000000 20 -0.250000000 -0.750000000 0.750000000 21 -0.750000000 -0.250000000 0.750000000 22 0.750000000 0.750000000 0.250000000 23 0.250000000 -0.750000000 -0.750000000 24 0.750000000 -0.750000000 -0.250000000 init_run : 0.00s CPU 0.01s WALL ( 1 calls) electrons : 1.93s CPU 2.11s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 1.93s CPU 2.10s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.08s WALL ( 7200 calls) cegterg : 1.77s CPU 1.95s WALL ( 599 calls) Called by sum_band: Called by *egterg: h_psi : 1.98s CPU 2.26s WALL ( 33975 calls) g_psi : 0.01s CPU 0.01s WALL ( 7699 calls) cdiaghg : 0.72s CPU 0.69s WALL ( 8275 calls) Called by h_psi: h_psi:pot : 1.94s CPU 2.22s WALL ( 33975 calls) h_psi:calbec : 0.09s CPU 0.12s WALL ( 33975 calls) vloc_psi : 1.74s CPU 1.99s WALL ( 33975 calls) add_vuspsi : 0.05s CPU 0.06s WALL ( 33975 calls) General routines calbec : 0.13s CPU 0.16s WALL ( 65412 calls) fft : 0.00s CPU 0.00s WALL ( 52 calls) ffts : 0.01s CPU 0.01s WALL ( 873 calls) fftw : 1.96s CPU 2.20s WALL ( 208492 calls) davcio : 0.05s CPU 0.08s WALL ( 25715 calls) Parallel routines fft_scatter : 0.52s CPU 0.62s WALL ( 209417 calls) PHONON : 6.43s CPU 6.99s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.02s CPU 0.03s WALL ( 1 calls) phq_init : 0.02s CPU 0.03s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.00s CPU 0.00s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.02s WALL ( 1 calls) phqscf : 2.47s CPU 2.82s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 2.47s CPU 2.82s WALL ( 1 calls) solve_linter : 2.44s CPU 2.78s WALL ( 3 calls) drhodv : 0.02s CPU 0.03s WALL ( 3 calls) dynmat0 : 0.01s CPU 0.02s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.02s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.02s WALL ( 1 calls) phqscf : 2.47s CPU 2.82s WALL ( 1 calls) solve_linter : 2.44s CPU 2.78s WALL ( 3 calls) solve_linter : 2.44s CPU 2.78s WALL ( 3 calls) dvqpsi_us : 0.15s CPU 0.17s WALL ( 864 calls) ortho : 0.02s CPU 0.03s WALL ( 4320 calls) cgsolve : 1.37s CPU 1.60s WALL ( 4320 calls) incdrhoscf : 0.20s CPU 0.21s WALL ( 4320 calls) vpsifft : 0.14s CPU 0.17s WALL ( 3456 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 15 calls) mix_pot : 0.00s CPU 0.00s WALL ( 15 calls) psymdvscf : 0.01s CPU 0.00s WALL ( 15 calls) dvqpsi_us : 0.15s CPU 0.17s WALL ( 864 calls) dvqpsi_us_on : 0.02s CPU 0.02s WALL ( 864 calls) cgsolve : 1.37s CPU 1.60s WALL ( 4320 calls) ch_psi : 1.30s CPU 1.49s WALL ( 25101 calls) ch_psi : 1.30s CPU 1.49s WALL ( 25101 calls) h_psi : 1.98s CPU 2.26s WALL ( 33975 calls) last : 0.14s CPU 0.16s WALL ( 25101 calls) h_psi : 1.98s CPU 2.26s WALL ( 33975 calls) add_vuspsi : 0.05s CPU 0.06s WALL ( 33975 calls) incdrhoscf : 0.20s CPU 0.21s WALL ( 4320 calls) General routines calbec : 0.13s CPU 0.16s WALL ( 65412 calls) fft : 0.00s CPU 0.00s WALL ( 52 calls) ffts : 0.01s CPU 0.01s WALL ( 873 calls) fftw : 1.96s CPU 2.20s WALL ( 208492 calls) davcio : 0.05s CPU 0.08s WALL ( 25715 calls) write_rec : 0.01s CPU 0.02s WALL ( 18 calls) PHONON : 6.43s CPU 6.99s WALL This run was terminated on: 14: 2:18 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=