Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:58:32 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/_ph0/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 408 141 60 7592 1570 445 Max 409 142 61 7593 1573 448 Sum 817 283 121 15185 3143 893 1 / 1 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 1.000000000 0.000000000 0.000000000 Calculation of q = 1.0000000 0.0000000 0.0000000 Bands found: reading from /home/pietro/espresso-svn/tempdir/_ph0/ Reading data from directory: /home/pietro/espresso-svn/tempdir/_ph0/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 408 141 60 7592 1570 445 Max 409 142 61 7593 1573 448 Sum 817 283 121 15185 3143 893 Restart in Phonon calculation 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 = 400.0000 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 = ( 1.0000000 0.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 595.4398 ( 7593 G-vectors) FFT grid: ( 36, 36, 36) G cutoff = 208.4039 ( 1573 G-vectors) smooth grid: ( 24, 24, 24) number of k points= 40 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) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000 k( 4) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000 k( 6) = ( 1.3750000 -0.3750000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000 k( 8) = ( 1.1250000 -0.1250000 0.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 10) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 12) = ( 1.6250000 -0.1250000 0.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 14) = ( 1.3750000 0.1250000 0.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 16) = ( 0.8750000 -0.8750000 0.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000 k( 20) = ( 1.3750000 -0.3750000 1.1250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0312500 k( 22) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000 k( 23) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0312500 k( 24) = ( 1.6250000 0.3750000 -0.3750000), wk = 0.0000000 k( 25) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0312500 k( 26) = ( 1.3750000 0.1250000 -0.1250000), wk = 0.0000000 k( 27) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500 k( 28) = ( 1.6250000 0.1250000 -0.1250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 30) = ( 0.8750000 0.8750000 0.6250000), wk = 0.0000000 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 32) = ( 1.8750000 0.6250000 -0.1250000), wk = 0.0000000 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 34) = ( 1.1250000 0.6250000 0.3750000), wk = 0.0000000 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 36) = ( 1.6250000 0.3750000 0.1250000), wk = 0.0000000 k( 37) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500 k( 38) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0000000 k( 39) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0312500 k( 40) = ( 2.1250000 0.3750000 -0.3750000), wk = 0.0000000 PseudoPot. # 1 for Au read from file: /home/pietro/espresso-svn/pseudo/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, D_4h(4/mmm) point group: Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' To be done Representation 2 2 modes -E_u X_5' M_5' To be done PHONON : 7.00s CPU 7.06s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 4 total cpu time : 9.2 secs av.it.: 9.2 thresh= 5.791E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.564E-10 iter # 5 total cpu time : 11.3 secs av.it.: 8.9 thresh= 1.251E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.875E-13 iter # 6 total cpu time : 13.3 secs av.it.: 9.2 thresh= 7.665E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.126E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 16.9 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.067E-06 iter # 2 total cpu time : 20.9 secs av.it.: 10.1 thresh= 2.251E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.970E-07 iter # 3 total cpu time : 24.8 secs av.it.: 9.9 thresh= 6.301E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.139E-10 iter # 4 total cpu time : 28.7 secs av.it.: 10.2 thresh= 1.772E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.328E-12 iter # 5 total cpu time : 32.5 secs av.it.: 9.6 thresh= 1.152E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.987E-14 iter # 6 total cpu time : 36.3 secs av.it.: 9.4 thresh= 1.410E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.982E-16 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 1.000000000 0.000000000 0.000000000 2 0.000000000 0.000000000 1.000000000 3 0.000000000 1.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 2.581181 [THz] = 86.098920 [cm-1] freq ( 2) = 2.581181 [THz] = 86.098920 [cm-1] freq ( 3) = 4.656633 [THz] = 155.328561 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: freq ( 1 - 2) = 86.1 [cm-1] --> E_u X_5' M_5' freq ( 3 - 3) = 155.3 [cm-1] --> A_2u X_4' M_4' PHONON : 36.01s CPU 36.41s WALL INITIALIZATION: phq_setup : 0.02s CPU 0.01s WALL ( 1 calls) phq_init : 3.41s CPU 3.43s WALL ( 1 calls) phq_init : 3.41s CPU 3.43s WALL ( 1 calls) set_drhoc : 0.17s CPU 0.17s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 1.53s CPU 1.53s WALL ( 2 calls) newd : 0.20s CPU 0.21s WALL ( 2 calls) drho : 2.95s CPU 2.97s WALL ( 1 calls) DYNAMICAL MATRIX: phqscf : 29.00s CPU 29.34s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 29.00s CPU 29.34s WALL ( 1 calls) solve_linter : 28.79s CPU 29.13s WALL ( 2 calls) drhodv : 0.21s CPU 0.21s WALL ( 2 calls) phqscf : 29.00s CPU 29.34s WALL ( 1 calls) solve_linter : 28.79s CPU 29.13s WALL ( 2 calls) solve_linter : 28.79s CPU 29.13s WALL ( 2 calls) dvqpsi_us : 0.63s CPU 0.65s WALL ( 40 calls) ortho : 0.51s CPU 0.50s WALL ( 300 calls) cgsolve : 18.08s CPU 18.27s WALL ( 300 calls) incdrhoscf : 1.33s CPU 1.41s WALL ( 300 calls) addusddens : 1.72s CPU 1.71s WALL ( 11 calls) vpsifft : 1.02s CPU 1.05s WALL ( 260 calls) dv_of_drho : 0.03s CPU 0.02s WALL ( 15 calls) mix_pot : 0.03s CPU 0.03s WALL ( 9 calls) psymdvscf : 0.42s CPU 0.42s WALL ( 9 calls) newdq : 1.84s CPU 1.84s WALL ( 9 calls) adddvscf : 0.20s CPU 0.22s WALL ( 260 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) dvqpsi_us : 0.63s CPU 0.65s WALL ( 40 calls) dvqpsi_us_on : 0.35s CPU 0.37s WALL ( 40 calls) cgsolve : 18.08s CPU 18.27s WALL ( 300 calls) ch_psi : 17.76s CPU 17.96s WALL ( 3463 calls) ch_psi : 17.76s CPU 17.96s WALL ( 3463 calls) h_psi : 13.87s CPU 14.14s WALL ( 3463 calls) last : 2.77s CPU 2.72s WALL ( 3463 calls) h_psi : 13.87s CPU 14.14s WALL ( 3463 calls) add_vuspsi : 0.86s CPU 0.96s WALL ( 3463 calls) incdrhoscf : 1.33s CPU 1.41s WALL ( 300 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) General routines calbec : 2.53s CPU 2.49s WALL ( 7986 calls) fft : 0.11s CPU 0.13s WALL ( 159 calls) ffts : 0.02s CPU 0.02s WALL ( 87 calls) fftw : 12.57s CPU 12.85s WALL ( 164740 calls) davcio : 0.05s CPU 0.08s WALL ( 1464 calls) write_rec : 0.02s CPU 0.02s WALL ( 11 calls) PHONON : 36.01s CPU 36.41s WALL This run was terminated on: 14:59: 8 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=