Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14: 2: 2 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 = -0.2500000 0.2500000 -0.2500000 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 27 434 434 129 Max 61 61 28 435 435 130 Sum 121 121 55 869 869 259 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= 240 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_2/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 0.9 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 = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 240 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_3v (3m) point group: Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 2 modes -E L_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 1.31s CPU 1.41s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 1.5 secs av.it.: 4.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.094E-02 iter # 2 total cpu time : 1.5 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.107E-01 iter # 3 total cpu time : 1.6 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.174E-07 iter # 4 total cpu time : 1.7 secs av.it.: 5.2 thresh= 7.193E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.406E-09 iter # 5 total cpu time : 1.7 secs av.it.: 5.5 thresh= 4.906E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.296E-09 iter # 6 total cpu time : 1.8 secs av.it.: 4.0 thresh= 6.555E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.216E-09 iter # 7 total cpu time : 1.8 secs av.it.: 4.1 thresh= 7.884E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.986E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 2.0 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.275E-08 iter # 2 total cpu time : 2.2 secs av.it.: 6.0 thresh= 1.810E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.070E-09 iter # 3 total cpu time : 2.3 secs av.it.: 5.7 thresh= 5.541E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.011E-11 End of self-consistent calculation Convergence has been achieved Number of q in the star = 8 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 -0.250000000 -0.250000000 3 0.250000000 -0.250000000 0.250000000 4 0.250000000 0.250000000 0.250000000 5 -0.250000000 -0.250000000 -0.250000000 6 -0.250000000 -0.250000000 0.250000000 7 -0.250000000 0.250000000 0.250000000 8 0.250000000 0.250000000 -0.250000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** freq ( 1) = 3.512797 [THz] = 117.174310 [cm-1] freq ( 2) = 3.512797 [THz] = 117.174310 [cm-1] freq ( 3) = 6.337296 [THz] = 211.389428 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: freq ( 1 - 2) = 117.2 [cm-1] --> E L_3 freq ( 3 - 3) = 211.4 [cm-1] --> A_1 L_1 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)= 0.0023 gamma= 0.04 GHz lambda( 2)= 0.0023 gamma= 0.04 GHz lambda( 3)= 0.0285 gamma= 1.47 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV lambda( 1)= 0.0202 gamma= 0.45 GHz lambda( 2)= 0.0209 gamma= 0.46 GHz lambda( 3)= 0.2321 gamma= 16.75 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV lambda( 1)= 0.0249 gamma= 0.62 GHz lambda( 2)= 0.0253 gamma= 0.63 GHz lambda( 3)= 0.2281 gamma= 18.57 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV lambda( 1)= 0.0284 gamma= 0.75 GHz lambda( 2)= 0.0282 gamma= 0.75 GHz lambda( 3)= 0.2028 gamma= 17.49 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV lambda( 1)= 0.0325 gamma= 0.89 GHz lambda( 2)= 0.0322 gamma= 0.88 GHz lambda( 3)= 0.1880 gamma= 16.80 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV lambda( 1)= 0.0369 gamma= 1.04 GHz lambda( 2)= 0.0366 gamma= 1.03 GHz lambda( 3)= 0.1840 gamma= 16.91 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV lambda( 1)= 0.0413 gamma= 1.19 GHz lambda( 2)= 0.0410 gamma= 1.19 GHz lambda( 3)= 0.1870 gamma= 17.61 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV lambda( 1)= 0.0455 gamma= 1.34 GHz lambda( 2)= 0.0452 gamma= 1.33 GHz lambda( 3)= 0.1942 gamma= 18.68 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV lambda( 1)= 0.0493 gamma= 1.48 GHz lambda( 2)= 0.0489 gamma= 1.47 GHz lambda( 3)= 0.2034 gamma= 19.92 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV lambda( 1)= 0.0526 gamma= 1.61 GHz lambda( 2)= 0.0521 gamma= 1.59 GHz lambda( 3)= 0.2131 gamma= 21.17 GHz Number of q in the star = 8 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 -0.250000000 -0.250000000 3 0.250000000 -0.250000000 0.250000000 4 0.250000000 0.250000000 0.250000000 5 -0.250000000 -0.250000000 -0.250000000 6 -0.250000000 -0.250000000 0.250000000 7 -0.250000000 0.250000000 0.250000000 8 0.250000000 0.250000000 -0.250000000 init_run : 0.01s CPU 0.01s WALL ( 1 calls) electrons : 0.84s CPU 0.92s 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 : 0.84s CPU 0.92s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 2160 calls) cegterg : 0.78s CPU 0.85s WALL ( 254 calls) Called by sum_band: Called by *egterg: h_psi : 0.72s CPU 0.87s WALL ( 12450 calls) g_psi : 0.00s CPU 0.00s WALL ( 3294 calls) cdiaghg : 0.26s CPU 0.30s WALL ( 3534 calls) Called by h_psi: h_psi:pot : 0.70s CPU 0.86s WALL ( 12450 calls) h_psi:calbec : 0.05s CPU 0.05s WALL ( 12450 calls) vloc_psi : 0.61s CPU 0.76s WALL ( 12450 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 12450 calls) General routines calbec : 0.07s CPU 0.06s WALL ( 23752 calls) fft : 0.00s CPU 0.00s WALL ( 46 calls) ffts : 0.02s CPU 0.00s WALL ( 366 calls) fftw : 0.68s CPU 0.84s WALL ( 78936 calls) davcio : 0.02s CPU 0.03s WALL ( 8581 calls) Parallel routines fft_scatter : 0.19s CPU 0.24s WALL ( 79348 calls) PHONON : 3.06s CPU 3.32s 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 0.01s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 0.84s CPU 1.00s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.84s CPU 1.00s WALL ( 1 calls) solve_linter : 0.83s CPU 0.98s WALL ( 2 calls) drhodv : 0.01s CPU 0.01s WALL ( 2 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 0.84s CPU 1.00s WALL ( 1 calls) solve_linter : 0.83s CPU 0.98s WALL ( 2 calls) solve_linter : 0.83s CPU 0.98s WALL ( 2 calls) dvqpsi_us : 0.08s CPU 0.07s WALL ( 360 calls) ortho : 0.01s CPU 0.01s WALL ( 1560 calls) cgsolve : 0.44s CPU 0.55s WALL ( 1560 calls) incdrhoscf : 0.07s CPU 0.07s WALL ( 1560 calls) vpsifft : 0.03s CPU 0.06s WALL ( 1200 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 13 calls) mix_pot : 0.00s CPU 0.00s WALL ( 10 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 10 calls) dvqpsi_us : 0.08s CPU 0.07s WALL ( 360 calls) dvqpsi_us_on : 0.00s CPU 0.01s WALL ( 360 calls) cgsolve : 0.44s CPU 0.55s WALL ( 1560 calls) ch_psi : 0.40s CPU 0.51s WALL ( 8662 calls) ch_psi : 0.40s CPU 0.51s WALL ( 8662 calls) h_psi : 0.72s CPU 0.87s WALL ( 12450 calls) last : 0.07s CPU 0.06s WALL ( 8662 calls) h_psi : 0.72s CPU 0.87s WALL ( 12450 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 12450 calls) incdrhoscf : 0.07s CPU 0.07s WALL ( 1560 calls) General routines calbec : 0.07s CPU 0.06s WALL ( 23752 calls) fft : 0.00s CPU 0.00s WALL ( 46 calls) ffts : 0.02s CPU 0.00s WALL ( 366 calls) fftw : 0.68s CPU 0.84s WALL ( 78936 calls) davcio : 0.02s CPU 0.03s WALL ( 8581 calls) write_rec : 0.00s CPU 0.01s WALL ( 12 calls) PHONON : 3.06s CPU 3.32s WALL This run was terminated on: 14: 2: 5 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=