Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:40:25 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 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Reading data from directory: /home/pietro/espresso-svn/tempdir/gold.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 file Au.rel-pz-kjpaw.UPF: wavefunction(s) 6S 6P 6P 5D renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 148 70 22 2458 784 152 Max 149 71 23 2462 787 153 Sum 595 283 91 9841 3143 609 Calculation of q = 0.0000000 0.0000000 0.0000000 phonons of Au at Gamma bravais-lattice index = 2 lattice parameter (alat) = 7.6660 a.u. unit-cell volume = 112.6280 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 35.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.66600 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 Au 196.9666 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 = 446.5799 ( 2462 G-vectors) FFT grid: ( 30, 30, 30) G cutoff = 208.4039 ( 787 G-vectors) smooth grid: ( 24, 24, 24) number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0400 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500 PseudoPot. # 1 for Au read from file: ./Au.rel-pz-kjpaw.UPF MD5 check sum: b956ecb87c50568e3ccd6514a7847638 Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Shape of augmentation charge: PSQ Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients 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 = 2.8000 PHONON : 3.52s CPU 3.86s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -5.1699E-26 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -1.5510E-25 -6.2693E-38 Pert. # 3: Fermi energy shift (Ry) = 2.2834E-25 0.0000E+00 iter # 1 total cpu time : 7.1 secs av.it.: 5.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.380E-07 Pert. # 1: Fermi energy shift (Ry) = 5.1699E-26 9.7958E-40 Pert. # 2: Fermi energy shift (Ry) = 1.2925E-26 3.6734E-39 Pert. # 3: Fermi energy shift (Ry) = -1.2817E-25 9.7958E-40 iter # 2 total cpu time : 10.6 secs av.it.: 10.2 thresh= 9.154E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.123E-09 Pert. # 1: Fermi energy shift (Ry) = 7.5394E-26 -1.2245E-40 Pert. # 2: Fermi energy shift (Ry) = -1.1713E-25 3.3673E-40 Pert. # 3: Fermi energy shift (Ry) = 7.0278E-26 -6.1224E-41 iter # 3 total cpu time : 14.4 secs av.it.: 9.9 thresh= 6.421E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.179E-10 Pert. # 1: Fermi energy shift (Ry) = 1.9387E-26 6.1224E-41 Pert. # 2: Fermi energy shift (Ry) = -6.2469E-26 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 1.0582E-25 1.5306E-41 iter # 4 total cpu time : 18.2 secs av.it.: 10.5 thresh= 1.086E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.881E-13 Pert. # 1: Fermi energy shift (Ry) = 6.0315E-26 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -2.3695E-26 3.0612E-41 Pert. # 3: Fermi energy shift (Ry) = -1.6156E-26 -1.5306E-41 iter # 5 total cpu time : 21.6 secs av.it.: 9.1 thresh= 7.669E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.387E-16 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) = -0.181272 [THz] = -6.046597 [cm-1] freq ( 2) = -0.181272 [THz] = -6.046597 [cm-1] freq ( 3) = -0.181272 [THz] = -6.046597 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1 - 3) = -6.0 [cm-1] --> T_1u G_15 G_4- I PHONON : 19.19s CPU 21.72s WALL INITIALIZATION: phq_setup : 0.02s CPU 0.02s WALL ( 1 calls) phq_init : 1.81s CPU 1.92s WALL ( 1 calls) phq_init : 1.81s CPU 1.92s WALL ( 1 calls) set_drhoc : 0.20s CPU 0.22s WALL ( 3 calls) init_vloc : 0.00s CPU 0.01s WALL ( 1 calls) init_us_1 : 0.35s CPU 0.46s WALL ( 1 calls) newd : 0.11s CPU 0.12s WALL ( 1 calls) dvanqq : 0.24s CPU 0.26s WALL ( 1 calls) drho : 1.09s CPU 1.17s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.32s CPU 0.32s WALL ( 1 calls) phqscf : 15.67s CPU 17.85s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 15.67s CPU 17.85s WALL ( 1 calls) solve_linter : 15.58s CPU 17.75s WALL ( 1 calls) drhodv : 0.08s CPU 0.10s WALL ( 1 calls) dynmat0 : 0.32s CPU 0.32s WALL ( 1 calls) dynmat_us : 0.16s CPU 0.17s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.15s CPU 0.15s WALL ( 1 calls) dynmat_us : 0.16s CPU 0.17s WALL ( 1 calls) addusdynmat : 0.02s CPU 0.02s WALL ( 1 calls) phqscf : 15.67s CPU 17.85s WALL ( 1 calls) solve_linter : 15.58s CPU 17.75s WALL ( 1 calls) solve_linter : 15.58s CPU 17.75s WALL ( 1 calls) dvqpsi_us : 0.64s CPU 0.70s WALL ( 30 calls) ortho : 0.28s CPU 0.32s WALL ( 150 calls) cgsolve : 7.99s CPU 9.24s WALL ( 150 calls) incdrhoscf : 0.58s CPU 0.69s WALL ( 150 calls) addusddens : 0.33s CPU 0.37s WALL ( 6 calls) vpsifft : 0.40s CPU 0.48s WALL ( 120 calls) dv_of_drho : 0.02s CPU 0.02s WALL ( 15 calls) mix_pot : 0.02s CPU 0.01s WALL ( 5 calls) ef_shift : 0.01s CPU 0.02s WALL ( 6 calls) localdos : 0.07s CPU 0.07s WALL ( 1 calls) psymdvscf : 0.85s CPU 0.90s WALL ( 5 calls) newdq : 0.58s CPU 0.68s WALL ( 5 calls) adddvscf : 0.11s CPU 0.13s WALL ( 120 calls) drhodvus : 0.00s CPU 0.00s WALL ( 1 calls) dvqpsi_us : 0.64s CPU 0.70s WALL ( 30 calls) dvqpsi_us_on : 0.48s CPU 0.50s WALL ( 30 calls) cgsolve : 7.99s CPU 9.24s WALL ( 150 calls) ch_psi : 7.81s CPU 9.00s WALL ( 1733 calls) ch_psi : 7.81s CPU 9.00s WALL ( 1733 calls) h_psi : 5.87s CPU 6.77s WALL ( 1733 calls) last : 1.39s CPU 1.61s WALL ( 1733 calls) h_psi : 5.87s CPU 6.77s WALL ( 1733 calls) add_vuspsi : 0.50s CPU 0.55s WALL ( 1733 calls) incdrhoscf : 0.58s CPU 0.69s WALL ( 150 calls) drhodvus : 0.00s CPU 0.00s WALL ( 1 calls) General routines calbec : 1.14s CPU 1.35s WALL ( 4026 calls) fft : 0.11s CPU 0.17s WALL ( 185 calls) ffts : 0.04s CPU 0.03s WALL ( 306 calls) fftw : 5.23s CPU 6.22s WALL ( 81808 calls) davcio : 0.04s CPU 0.03s WALL ( 657 calls) write_rec : 0.02s CPU 0.02s WALL ( 6 calls) PHONON : 19.19s CPU 21.72s WALL This run was terminated on: 16:40:47 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=