Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14: 2:18 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 0.0000000 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 30 434 434 153 Max 61 61 31 435 435 154 Sum 121 121 61 869 869 307 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= 328 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_6/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 1.2 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 0.0000000 0.5000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 328 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_2v (mm2) point group: Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -B_1 D_3 S_3 To be done Representation 3 1 modes -B_2 D_4 S_4 To be done Alpha used in Ewald sum = 0.7000 PHONON : 1.62s CPU 1.68s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 1.8 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.825E-04 iter # 2 total cpu time : 1.9 secs av.it.: 4.9 thresh= 2.414E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.048E-03 iter # 3 total cpu time : 1.9 secs av.it.: 4.1 thresh= 4.525E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.209E-08 iter # 4 total cpu time : 2.0 secs av.it.: 5.9 thresh= 2.052E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.529E-09 iter # 5 total cpu time : 2.1 secs av.it.: 5.4 thresh= 3.910E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.516E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 2.3 secs av.it.: 3.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.784E-07 iter # 2 total cpu time : 2.4 secs av.it.: 5.2 thresh= 4.224E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.286E-08 iter # 3 total cpu time : 2.5 secs av.it.: 5.0 thresh= 1.134E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.929E-10 iter # 4 total cpu time : 2.6 secs av.it.: 5.2 thresh= 1.389E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.410E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 2.8 secs av.it.: 3.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.011E-06 iter # 2 total cpu time : 2.8 secs av.it.: 5.4 thresh= 2.239E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.309E-07 iter # 3 total cpu time : 2.9 secs av.it.: 5.3 thresh= 5.753E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.653E-09 iter # 4 total cpu time : 3.0 secs av.it.: 5.2 thresh= 5.151E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.749E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 -0.500000000 0.000000000 3 -0.500000000 0.500000000 0.000000000 4 -0.500000000 0.000000000 -0.500000000 5 -0.500000000 0.000000000 0.500000000 6 0.500000000 0.000000000 -0.500000000 7 0.000000000 0.500000000 0.500000000 8 0.000000000 0.500000000 -0.500000000 9 0.000000000 -0.500000000 -0.500000000 10 0.500000000 0.500000000 0.000000000 11 0.500000000 -0.500000000 0.000000000 12 0.000000000 -0.500000000 0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.500000000 ) ************************************************************************** freq ( 1) = 4.864099 [THz] = 162.248881 [cm-1] freq ( 2) = 6.528752 [THz] = 217.775715 [cm-1] freq ( 3) = 8.467320 [THz] = 282.439403 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: freq ( 1 - 1) = 162.2 [cm-1] --> B_1 D_3 S_3 freq ( 2 - 2) = 217.8 [cm-1] --> B_2 D_4 S_4 freq ( 3 - 3) = 282.4 [cm-1] --> A_1 D_1 S_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)= 0.0231 gamma= 0.70 GHz lambda( 2)= 0.0561 gamma= 3.06 GHz lambda( 3)= 1.3275 gamma= 121.72 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV lambda( 1)= 0.0651 gamma= 2.77 GHz lambda( 2)= 0.0805 gamma= 6.17 GHz lambda( 3)= 0.8798 gamma= 113.35 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV lambda( 1)= 0.0534 gamma= 2.56 GHz lambda( 2)= 0.1118 gamma= 9.66 GHz lambda( 3)= 0.5477 gamma= 79.62 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV lambda( 1)= 0.0427 gamma= 2.17 GHz lambda( 2)= 0.1256 gamma= 11.50 GHz lambda( 3)= 0.3882 gamma= 59.80 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV lambda( 1)= 0.0364 gamma= 1.92 GHz lambda( 2)= 0.1253 gamma= 11.88 GHz lambda( 3)= 0.3071 gamma= 48.98 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV lambda( 1)= 0.0337 gamma= 1.82 GHz lambda( 2)= 0.1246 gamma= 12.15 GHz lambda( 3)= 0.2648 gamma= 43.44 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV lambda( 1)= 0.0327 gamma= 1.82 GHz lambda( 2)= 0.1262 gamma= 12.61 GHz lambda( 3)= 0.2425 gamma= 40.76 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV lambda( 1)= 0.0327 gamma= 1.85 GHz lambda( 2)= 0.1289 gamma= 13.15 GHz lambda( 3)= 0.2299 gamma= 39.48 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV lambda( 1)= 0.0330 gamma= 1.90 GHz lambda( 2)= 0.1316 gamma= 13.68 GHz lambda( 3)= 0.2221 gamma= 38.82 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV lambda( 1)= 0.0334 gamma= 1.95 GHz lambda( 2)= 0.1340 gamma= 14.12 GHz lambda( 3)= 0.2165 gamma= 38.39 GHz Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 -0.500000000 0.000000000 3 -0.500000000 0.500000000 0.000000000 4 -0.500000000 0.000000000 -0.500000000 5 -0.500000000 0.000000000 0.500000000 6 0.500000000 0.000000000 -0.500000000 7 0.000000000 0.500000000 0.500000000 8 0.000000000 0.500000000 -0.500000000 9 0.000000000 -0.500000000 -0.500000000 10 0.500000000 0.500000000 0.000000000 11 0.500000000 -0.500000000 0.000000000 12 0.000000000 -0.500000000 0.500000000 init_run : 0.01s CPU 0.01s WALL ( 1 calls) electrons : 1.14s CPU 1.20s 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 : 1.14s CPU 1.19s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 3772 calls) cegterg : 1.06s CPU 1.11s WALL ( 338 calls) Called by sum_band: Called by *egterg: h_psi : 1.08s CPU 1.18s WALL ( 17004 calls) g_psi : 0.01s CPU 0.01s WALL ( 4401 calls) cdiaghg : 0.42s CPU 0.39s WALL ( 4729 calls) Called by h_psi: h_psi:pot : 1.05s CPU 1.16s WALL ( 17004 calls) h_psi:calbec : 0.07s CPU 0.06s WALL ( 17004 calls) vloc_psi : 0.89s CPU 1.04s WALL ( 17004 calls) add_vuspsi : 0.04s CPU 0.03s WALL ( 17004 calls) General routines calbec : 0.09s CPU 0.08s WALL ( 32549 calls) fft : 0.00s CPU 0.00s WALL ( 46 calls) ffts : 0.01s CPU 0.01s WALL ( 501 calls) fftw : 1.02s CPU 1.15s WALL ( 108358 calls) davcio : 0.04s CPU 0.04s WALL ( 13017 calls) Parallel routines fft_scatter : 0.33s CPU 0.33s WALL ( 108905 calls) PHONON : 4.24s CPU 4.46s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.02s CPU 0.02s WALL ( 1 calls) phq_init : 0.02s CPU 0.02s 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 0.01s WALL ( 1 calls) phqscf : 1.27s CPU 1.43s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 1.27s CPU 1.43s WALL ( 1 calls) solve_linter : 1.24s CPU 1.40s WALL ( 3 calls) drhodv : 0.02s CPU 0.02s WALL ( 3 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 1.27s CPU 1.43s WALL ( 1 calls) solve_linter : 1.24s CPU 1.40s WALL ( 3 calls) solve_linter : 1.24s CPU 1.40s WALL ( 3 calls) dvqpsi_us : 0.08s CPU 0.09s WALL ( 492 calls) ortho : 0.02s CPU 0.02s WALL ( 2132 calls) cgsolve : 0.70s CPU 0.76s WALL ( 2132 calls) incdrhoscf : 0.08s CPU 0.10s WALL ( 2132 calls) vpsifft : 0.07s CPU 0.08s WALL ( 1640 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 13 calls) mix_pot : 0.00s CPU 0.00s WALL ( 13 calls) psymdvscf : 0.00s CPU 0.01s WALL ( 13 calls) dvqpsi_us : 0.08s CPU 0.09s WALL ( 492 calls) dvqpsi_us_on : 0.00s CPU 0.01s WALL ( 492 calls) cgsolve : 0.70s CPU 0.76s WALL ( 2132 calls) ch_psi : 0.64s CPU 0.71s WALL ( 11937 calls) ch_psi : 0.64s CPU 0.71s WALL ( 11937 calls) h_psi : 1.08s CPU 1.18s WALL ( 17004 calls) last : 0.08s CPU 0.08s WALL ( 11937 calls) h_psi : 1.08s CPU 1.18s WALL ( 17004 calls) add_vuspsi : 0.04s CPU 0.03s WALL ( 17004 calls) incdrhoscf : 0.08s CPU 0.10s WALL ( 2132 calls) General routines calbec : 0.09s CPU 0.08s WALL ( 32549 calls) fft : 0.00s CPU 0.00s WALL ( 46 calls) ffts : 0.01s CPU 0.01s WALL ( 501 calls) fftw : 1.02s CPU 1.15s WALL ( 108358 calls) davcio : 0.04s CPU 0.04s WALL ( 13017 calls) write_rec : 0.01s CPU 0.01s WALL ( 16 calls) PHONON : 4.24s CPU 4.46s WALL This run was terminated on: 14: 2:22 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=