Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:59:58 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/aluminum.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 0.0000000 0.0000000 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 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 29 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, O_h (m-3m) point group: Atomic displacements: There are 1 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 0.7000 PHONON : 0.18s CPU 0.19s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -8.2718E-24 -2.5077E-37 Pert. # 2: Fermi energy shift (Ry) = -1.2959E-23 3.6048E-37 Pert. # 3: Fermi energy shift (Ry) = -6.8932E-25 3.1347E-38 iter # 1 total cpu time : 0.3 secs av.it.: 3.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.257E-08 Pert. # 1: Fermi energy shift (Ry) = 6.6174E-24 -1.2245E-40 Pert. # 2: Fermi energy shift (Ry) = -1.3786E-24 1.0408E-39 Pert. # 3: Fermi energy shift (Ry) = 2.8951E-24 0.0000E+00 iter # 2 total cpu time : 0.3 secs av.it.: 5.5 thresh= 1.121E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.314E-09 Pert. # 1: Fermi energy shift (Ry) = 2.3713E-23 -1.6224E-39 Pert. # 2: Fermi energy shift (Ry) = -1.2959E-23 1.1020E-39 Pert. # 3: Fermi energy shift (Ry) = 4.1359E-24 -4.2857E-40 iter # 3 total cpu time : 0.4 secs av.it.: 5.3 thresh= 3.625E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.570E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.171792 [THz] = 5.730349 [cm-1] freq ( 2) = 0.171792 [THz] = 5.730349 [cm-1] freq ( 3) = 0.171792 [THz] = 5.730349 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1 - 3) = 5.7 [cm-1] --> T_1u G_15 G_4- I 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)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 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: 0.020 Ry, ngauss= 0 DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV lambda( 1)= 0.0000 gamma= 0.02 GHz lambda( 2)= 0.0000 gamma= 0.03 GHz lambda( 3)= 0.0000 gamma= 0.03 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV lambda( 1)= 0.0000 gamma= 0.08 GHz lambda( 2)= 0.0000 gamma= 0.10 GHz lambda( 3)= 0.0000 gamma= 0.09 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV lambda( 1)= 0.0000 gamma= 0.16 GHz lambda( 2)= 0.0000 gamma= 0.19 GHz lambda( 3)= 0.0000 gamma= 0.17 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV lambda( 1)= 0.0000 gamma= 0.25 GHz lambda( 2)= 0.0000 gamma= 0.28 GHz lambda( 3)= 0.0000 gamma= 0.26 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV lambda( 1)= 0.0000 gamma= 0.35 GHz lambda( 2)= 0.0000 gamma= 0.39 GHz lambda( 3)= 0.0000 gamma= 0.37 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV lambda( 1)= 0.0000 gamma= 0.46 GHz lambda( 2)= 0.0000 gamma= 0.52 GHz lambda( 3)= 0.0000 gamma= 0.50 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV lambda( 1)= 0.0000 gamma= 0.59 GHz lambda( 2)= 0.0000 gamma= 0.66 GHz lambda( 3)= 0.0000 gamma= 0.63 GHz Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 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/aluminum.q_2/aluminum.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 aluminum.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 : 2.83s CPU 2.91s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 3.0 secs av.it.: 4.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.094E-02 iter # 2 total cpu time : 3.0 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.107E-01 iter # 3 total cpu time : 3.1 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.174E-07 iter # 4 total cpu time : 3.2 secs av.it.: 5.2 thresh= 7.193E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.406E-09 Maximum CPU time exceeded max_seconds = 3.00 elapsed seconds = 3.03 PHONON : 3.04s CPU 3.18s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 2 calls) phq_init : 0.02s CPU 0.02s WALL ( 2 calls) phq_init : 0.02s CPU 0.02s WALL ( 2 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 ( 2 calls) phqscf : 0.40s CPU 0.48s WALL ( 2 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.40s CPU 0.48s WALL ( 3 calls) solve_linter : 0.39s CPU 0.48s WALL ( 2 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 2 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 2 calls) d2ionq : 0.00s CPU 0.00s WALL ( 2 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 2 calls) phqscf : 0.40s CPU 0.48s WALL ( 4 calls) solve_linter : 0.39s CPU 0.48s WALL ( 3 calls) solve_linter : 0.39s CPU 0.48s WALL ( 4 calls) dvqpsi_us : 0.03s CPU 0.04s WALL ( 207 calls) ortho : 0.00s CPU 0.01s WALL ( 741 calls) cgsolve : 0.23s CPU 0.26s WALL ( 741 calls) incdrhoscf : 0.02s CPU 0.03s WALL ( 741 calls) vpsifft : 0.01s CPU 0.03s WALL ( 534 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 13 calls) mix_pot : 0.00s CPU 0.00s WALL ( 7 calls) ef_shift : 0.00s CPU 0.00s WALL ( 4 calls) localdos : 0.00s CPU 0.00s WALL ( 1 calls) psymdvscf : 0.04s CPU 0.04s WALL ( 7 calls) dvqpsi_us : 0.03s CPU 0.04s WALL ( 207 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 207 calls) cgsolve : 0.23s CPU 0.26s WALL ( 741 calls) ch_psi : 0.22s CPU 0.24s WALL ( 4042 calls) ch_psi : 0.22s CPU 0.24s WALL ( 4042 calls) h_psi : 0.55s CPU 0.64s WALL ( 7830 calls) last : 0.02s CPU 0.03s WALL ( 4042 calls) h_psi : 0.55s CPU 0.64s WALL ( 7830 calls) add_vuspsi : 0.01s CPU 0.02s WALL ( 7830 calls) incdrhoscf : 0.02s CPU 0.03s WALL ( 741 calls) General routines calbec : 0.02s CPU 0.04s WALL ( 13739 calls) fft : 0.00s CPU 0.00s WALL ( 65 calls) ffts : 0.00s CPU 0.00s WALL ( 262 calls) fftw : 0.46s CPU 0.56s WALL ( 53334 calls) davcio : 0.02s CPU 0.02s WALL ( 4193 calls) write_rec : 0.01s CPU 0.01s WALL ( 8 calls) PHONON : 3.04s CPU 3.18s WALL This run was terminated on: 15: 0: 1 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= ------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code.. Per user-direction, the job has been aborted. ------------------------------------------------------- -------------------------------------------------------------------------- mpirun detected that one or more processes exited with non-zero status, thus causing the job to be terminated. The first process to do so was: Process name: [[33832,1],1] Exit code: 1 --------------------------------------------------------------------------