Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14: 2:22 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 = 0.0000000 -1.0000000 0.0000000 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 30 434 434 165 Max 61 61 31 435 435 166 Sum 121 121 61 869 869 331 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= 118 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_7/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 = 13.3 total cpu time spent up to now is 0.4 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 = ( 0.0000000 -1.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 118 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, D_4h(4/mmm) point group: Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' To be done Representation 2 2 modes -E_u X_5' M_5' To be done Alpha used in Ewald sum = 0.7000 PHONON : 0.72s CPU 0.74s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 0.8 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.091E-05 iter # 2 total cpu time : 0.8 secs av.it.: 5.1 thresh= 7.804E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.345E-05 iter # 3 total cpu time : 0.8 secs av.it.: 4.9 thresh= 4.843E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.558E-09 iter # 4 total cpu time : 0.9 secs av.it.: 5.1 thresh= 6.752E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.519E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 1.0 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.779E-07 iter # 2 total cpu time : 1.1 secs av.it.: 5.9 thresh= 5.271E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.927E-09 iter # 3 total cpu time : 1.1 secs av.it.: 5.5 thresh= 6.267E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.700E-10 iter # 4 total cpu time : 1.2 secs av.it.: 5.4 thresh= 1.924E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.517E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 -1.000000000 0.000000000 0.000000000 3 0.000000000 0.000000000 -1.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 6.062713 [THz] = 202.230326 [cm-1] freq ( 2) = 6.062713 [THz] = 202.230326 [cm-1] freq ( 3) = 9.881049 [THz] = 329.596304 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: freq ( 1 - 2) = 202.2 [cm-1] --> E_u X_5' M_5' freq ( 3 - 3) = 329.6 [cm-1] --> A_2u X_4' M_4' 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)= 0.0244 gamma= 1.15 GHz lambda( 2)= 0.0244 gamma= 1.15 GHz lambda( 3)= 0.0002 gamma= 0.02 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV lambda( 1)= 0.1848 gamma= 12.21 GHz lambda( 2)= 0.1833 gamma= 12.11 GHz lambda( 3)= 0.0907 gamma= 15.90 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV lambda( 1)= 0.1769 gamma= 13.18 GHz lambda( 2)= 0.1689 gamma= 12.59 GHz lambda( 3)= 0.1867 gamma= 36.96 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV lambda( 1)= 0.1570 gamma= 12.40 GHz lambda( 2)= 0.1472 gamma= 11.62 GHz lambda( 3)= 0.2014 gamma= 42.24 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV lambda( 1)= 0.1438 gamma= 11.76 GHz lambda( 2)= 0.1356 gamma= 11.09 GHz lambda( 3)= 0.1853 gamma= 40.25 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV lambda( 1)= 0.1343 gamma= 11.29 GHz lambda( 2)= 0.1282 gamma= 10.78 GHz lambda( 3)= 0.1663 gamma= 37.14 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV lambda( 1)= 0.1268 gamma= 10.93 GHz lambda( 2)= 0.1227 gamma= 10.58 GHz lambda( 3)= 0.1532 gamma= 35.08 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV lambda( 1)= 0.1211 gamma= 10.66 GHz lambda( 2)= 0.1186 gamma= 10.44 GHz lambda( 3)= 0.1465 gamma= 34.26 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV lambda( 1)= 0.1168 gamma= 10.47 GHz lambda( 2)= 0.1158 gamma= 10.37 GHz lambda( 3)= 0.1438 gamma= 34.24 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV lambda( 1)= 0.1138 gamma= 10.35 GHz lambda( 2)= 0.1139 gamma= 10.35 GHz lambda( 3)= 0.1433 gamma= 34.59 GHz Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 -1.000000000 0.000000000 0.000000000 3 0.000000000 0.000000000 -1.000000000 init_run : 0.01s CPU 0.01s WALL ( 1 calls) electrons : 0.40s CPU 0.43s 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 : 0.40s CPU 0.43s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 944 calls) cegterg : 0.37s CPU 0.40s WALL ( 124 calls) Called by sum_band: Called by *egterg: h_psi : 0.39s CPU 0.41s WALL ( 5867 calls) g_psi : 0.00s CPU 0.00s WALL ( 1565 calls) cdiaghg : 0.11s CPU 0.14s WALL ( 1683 calls) Called by h_psi: h_psi:pot : 0.38s CPU 0.40s WALL ( 5867 calls) h_psi:calbec : 0.02s CPU 0.02s WALL ( 5867 calls) vloc_psi : 0.34s CPU 0.36s WALL ( 5867 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 5867 calls) General routines calbec : 0.02s CPU 0.03s WALL ( 11225 calls) fft : 0.01s CPU 0.00s WALL ( 43 calls) ffts : 0.00s CPU 0.00s WALL ( 183 calls) fftw : 0.36s CPU 0.40s WALL ( 37712 calls) davcio : 0.02s CPU 0.01s WALL ( 3811 calls) Parallel routines fft_scatter : 0.10s CPU 0.12s WALL ( 37938 calls) PHONON : 2.50s CPU 2.58s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.01s CPU 0.01s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.01s CPU 0.00s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.44s CPU 0.49s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.44s CPU 0.49s WALL ( 1 calls) solve_linter : 0.43s CPU 0.49s WALL ( 2 calls) drhodv : 0.01s CPU 0.01s WALL ( 2 calls) dynmat0 : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.44s CPU 0.49s WALL ( 1 calls) solve_linter : 0.43s CPU 0.49s WALL ( 2 calls) solve_linter : 0.43s CPU 0.49s WALL ( 2 calls) dvqpsi_us : 0.03s CPU 0.03s WALL ( 177 calls) ortho : 0.00s CPU 0.01s WALL ( 708 calls) cgsolve : 0.22s CPU 0.26s WALL ( 708 calls) incdrhoscf : 0.02s CPU 0.03s WALL ( 708 calls) vpsifft : 0.02s CPU 0.03s WALL ( 531 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 12 calls) mix_pot : 0.00s CPU 0.00s WALL ( 8 calls) psymdvscf : 0.02s CPU 0.02s WALL ( 8 calls) dvqpsi_us : 0.03s CPU 0.03s WALL ( 177 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 177 calls) cgsolve : 0.22s CPU 0.26s WALL ( 708 calls) ch_psi : 0.20s CPU 0.24s WALL ( 4060 calls) ch_psi : 0.20s CPU 0.24s WALL ( 4060 calls) h_psi : 0.39s CPU 0.41s WALL ( 5867 calls) last : 0.01s CPU 0.03s WALL ( 4060 calls) h_psi : 0.39s CPU 0.41s WALL ( 5867 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 5867 calls) incdrhoscf : 0.02s CPU 0.03s WALL ( 708 calls) General routines calbec : 0.02s CPU 0.03s WALL ( 11225 calls) fft : 0.01s CPU 0.00s WALL ( 43 calls) ffts : 0.00s CPU 0.00s WALL ( 183 calls) fftw : 0.36s CPU 0.40s WALL ( 37712 calls) davcio : 0.02s CPU 0.01s WALL ( 3811 calls) write_rec : 0.01s CPU 0.01s WALL ( 10 calls) PHONON : 2.50s CPU 2.58s WALL This run was terminated on: 14: 2:25 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=