Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14: 2: 5 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 = 0.5000000 -0.5000000 0.5000000 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= 130 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_3/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 = 13.7 total cpu time spent up to now is 0.5 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 = ( 0.5000000 -0.5000000 0.5000000 ) 13 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 130 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_3d (-3m) point group: Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u L_2' To be done Representation 2 2 modes -E_u L_3' To be done Alpha used in Ewald sum = 0.7000 PHONON : 0.76s CPU 0.80s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 0.8 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.394E-04 iter # 2 total cpu time : 0.9 secs av.it.: 5.5 thresh= 1.547E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.813E-04 iter # 3 total cpu time : 0.9 secs av.it.: 5.0 thresh= 1.677E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.316E-09 iter # 4 total cpu time : 1.0 secs av.it.: 5.5 thresh= 7.947E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.941E-10 iter # 5 total cpu time : 1.0 secs av.it.: 5.1 thresh= 1.715E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.597E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 1.1 secs av.it.: 3.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.600E-08 iter # 2 total cpu time : 1.2 secs av.it.: 5.9 thresh= 1.897E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.167E-09 iter # 3 total cpu time : 1.3 secs av.it.: 5.6 thresh= 5.627E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.779E-11 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 0.500000000 0.500000000 -0.500000000 3 -0.500000000 0.500000000 0.500000000 4 -0.500000000 -0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 0.500000000 ) ************************************************************************** freq ( 1) = 4.438884 [THz] = 148.065237 [cm-1] freq ( 2) = 4.438884 [THz] = 148.065237 [cm-1] freq ( 3) = 9.422572 [THz] = 314.303159 [cm-1] ************************************************************************** Mode symmetry, D_3d (-3m) point group: freq ( 1 - 2) = 148.1 [cm-1] --> E_u L_3' freq ( 3 - 3) = 314.3 [cm-1] --> A_2u L_2' 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)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV lambda( 1)= 0.0273 gamma= 0.97 GHz lambda( 2)= 0.0281 gamma= 0.99 GHz lambda( 3)= 0.0402 gamma= 6.42 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV lambda( 1)= 0.0633 gamma= 2.53 GHz lambda( 2)= 0.0649 gamma= 2.59 GHz lambda( 3)= 0.1012 gamma= 18.21 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV lambda( 1)= 0.0745 gamma= 3.15 GHz lambda( 2)= 0.0761 gamma= 3.22 GHz lambda( 3)= 0.1273 gamma= 24.28 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV lambda( 1)= 0.0801 gamma= 3.51 GHz lambda( 2)= 0.0814 gamma= 3.57 GHz lambda( 3)= 0.1427 gamma= 28.18 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV lambda( 1)= 0.0837 gamma= 3.78 GHz lambda( 2)= 0.0848 gamma= 3.82 GHz lambda( 3)= 0.1518 gamma= 30.83 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV lambda( 1)= 0.0862 gamma= 3.98 GHz lambda( 2)= 0.0869 gamma= 4.02 GHz lambda( 3)= 0.1569 gamma= 32.66 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV lambda( 1)= 0.0881 gamma= 4.16 GHz lambda( 2)= 0.0886 gamma= 4.18 GHz lambda( 3)= 0.1603 gamma= 34.09 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV lambda( 1)= 0.0896 gamma= 4.31 GHz lambda( 2)= 0.0900 gamma= 4.32 GHz lambda( 3)= 0.1630 gamma= 35.28 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV lambda( 1)= 0.0906 gamma= 4.42 GHz lambda( 2)= 0.0908 gamma= 4.43 GHz lambda( 3)= 0.1651 gamma= 36.24 GHz Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 0.500000000 0.500000000 -0.500000000 3 -0.500000000 0.500000000 0.500000000 4 -0.500000000 -0.500000000 -0.500000000 init_run : 0.00s CPU 0.01s WALL ( 1 calls) electrons : 0.46s CPU 0.48s 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 : 0.46s CPU 0.48s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 1040 calls) cegterg : 0.43s CPU 0.44s WALL ( 136 calls) Called by sum_band: Called by *egterg: h_psi : 0.38s CPU 0.43s WALL ( 6130 calls) g_psi : 0.00s CPU 0.00s WALL ( 1783 calls) cdiaghg : 0.18s CPU 0.16s WALL ( 1913 calls) Called by h_psi: h_psi:pot : 0.37s CPU 0.43s WALL ( 6130 calls) h_psi:calbec : 0.03s CPU 0.02s WALL ( 6130 calls) vloc_psi : 0.31s CPU 0.38s WALL ( 6130 calls) add_vuspsi : 0.02s CPU 0.01s WALL ( 6130 calls) General routines calbec : 0.02s CPU 0.03s WALL ( 11641 calls) fft : 0.00s CPU 0.00s WALL ( 40 calls) ffts : 0.01s CPU 0.00s WALL ( 201 calls) fftw : 0.37s CPU 0.42s WALL ( 39936 calls) davcio : 0.00s CPU 0.01s WALL ( 4002 calls) Parallel routines fft_scatter : 0.12s CPU 0.12s WALL ( 40177 calls) PHONON : 2.56s CPU 2.65s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.00s CPU 0.01s WALL ( 1 calls) phq_init : 0.00s CPU 0.01s 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 : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.46s CPU 0.50s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.46s CPU 0.50s WALL ( 1 calls) solve_linter : 0.45s 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 : 0.46s CPU 0.50s WALL ( 1 calls) solve_linter : 0.45s CPU 0.49s WALL ( 2 calls) solve_linter : 0.45s CPU 0.49s WALL ( 2 calls) dvqpsi_us : 0.04s CPU 0.04s WALL ( 195 calls) ortho : 0.01s CPU 0.01s WALL ( 715 calls) cgsolve : 0.24s CPU 0.26s WALL ( 715 calls) incdrhoscf : 0.03s CPU 0.03s WALL ( 715 calls) vpsifft : 0.02s CPU 0.03s WALL ( 520 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 11 calls) mix_pot : 0.00s CPU 0.00s WALL ( 8 calls) psymdvscf : 0.02s CPU 0.02s WALL ( 8 calls) dvqpsi_us : 0.04s CPU 0.04s WALL ( 195 calls) dvqpsi_us_on : 0.01s CPU 0.00s WALL ( 195 calls) cgsolve : 0.24s CPU 0.26s WALL ( 715 calls) ch_psi : 0.23s CPU 0.24s WALL ( 4081 calls) ch_psi : 0.23s CPU 0.24s WALL ( 4081 calls) h_psi : 0.38s CPU 0.43s WALL ( 6130 calls) last : 0.04s CPU 0.03s WALL ( 4081 calls) h_psi : 0.38s CPU 0.43s WALL ( 6130 calls) add_vuspsi : 0.02s CPU 0.01s WALL ( 6130 calls) incdrhoscf : 0.03s CPU 0.03s WALL ( 715 calls) General routines calbec : 0.02s CPU 0.03s WALL ( 11641 calls) fft : 0.00s CPU 0.00s WALL ( 40 calls) ffts : 0.01s CPU 0.00s WALL ( 201 calls) fftw : 0.37s CPU 0.42s WALL ( 39936 calls) davcio : 0.00s CPU 0.01s WALL ( 4002 calls) write_rec : 0.00s CPU 0.01s WALL ( 10 calls) PHONON : 2.56s CPU 2.65s WALL This run was terminated on: 14: 2: 8 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=