Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:59:28 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/copper.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 PW PBX PBC ( 1 4 3 4 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 579 99 45 12910 917 280 Max 580 100 46 12911 920 281 Sum 1159 199 91 25821 1837 561 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/copper.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 PW PBX PBC ( 1 4 3 4 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 579 99 45 12910 917 280 Max 580 100 46 12911 920 281 Sum 1159 199 91 25821 1837 561 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 6.9000 a.u. unit-cell volume = 82.1273 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 30.0000 Ry charge density cut-off = 700.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) celldm(1)= 6.90000 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 Cu 63.5460 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 1.0000000 0.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 844.1828 ( 12911 G-vectors) FFT grid: ( 45, 45, 45) G cutoff = 144.7170 ( 920 G-vectors) smooth grid: ( 18, 18, 18) number of k points= 128 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 PseudoPot. # 1 for Cu read from file: /home/pietro/espresso-svn/pseudo/Cu.pbe-kjpaw.UPF MD5 check sum: 92cd914fcb04cfd737edc2091ad11b5d Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1199 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 0 l(4) = 0 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients Atomic displacements: There are 3 irreducible representations Representation 1 1 modes - Not done in this run Representation 2 1 modes - To be done Representation 3 1 modes - Not done in this run Compute atoms: 1, PHONON : 3.50s CPU 3.55s WALL Representation # 2 mode # 2 Self-consistent Calculation iter # 6 total cpu time : 4.9 secs av.it.: 8.6 thresh= 3.540E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.100E-15 End of self-consistent calculation Convergence has been achieved Dynamical matrix: 2 1 0.000000 0.000000 2 2 0.133578 0.000000 2 3 0.000000 0.000000 PHONON : 4.88s CPU 4.98s WALL INITIALIZATION: phq_setup : 0.10s CPU 0.10s WALL ( 1 calls) phq_init : 1.03s CPU 1.04s WALL ( 1 calls) phq_init : 1.03s CPU 1.04s WALL ( 1 calls) set_drhoc : 0.28s CPU 0.29s WALL ( 1 calls) init_vloc : 0.02s CPU 0.02s WALL ( 2 calls) init_us_1 : 0.97s CPU 0.97s WALL ( 2 calls) newd : 0.07s CPU 0.08s WALL ( 2 calls) drho : 0.44s CPU 0.45s WALL ( 1 calls) DYNAMICAL MATRIX: phqscf : 1.38s CPU 1.43s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 1.38s CPU 1.43s WALL ( 1 calls) solve_linter : 1.36s CPU 1.41s WALL ( 1 calls) drhodv : 0.02s CPU 0.02s WALL ( 1 calls) phqscf : 1.38s CPU 1.43s WALL ( 1 calls) solve_linter : 1.36s CPU 1.41s WALL ( 1 calls) solve_linter : 1.36s CPU 1.41s WALL ( 1 calls) ortho : 0.00s CPU 0.01s WALL ( 64 calls) cgsolve : 0.50s CPU 0.51s WALL ( 64 calls) incdrhoscf : 0.02s CPU 0.04s WALL ( 64 calls) addusddens : 0.32s CPU 0.33s WALL ( 4 calls) vpsifft : 0.04s CPU 0.04s WALL ( 64 calls) dv_of_drho : 0.01s CPU 0.02s WALL ( 1 calls) mix_pot : 0.00s CPU 0.00s WALL ( 1 calls) psymdvscf : 0.02s CPU 0.02s WALL ( 1 calls) newdq : 0.07s CPU 0.07s WALL ( 1 calls) adddvscf : 0.01s CPU 0.00s WALL ( 64 calls) drhodvus : 0.00s CPU 0.00s WALL ( 1 calls) cgsolve : 0.50s CPU 0.51s WALL ( 64 calls) ch_psi : 0.48s CPU 0.50s WALL ( 706 calls) ch_psi : 0.48s CPU 0.50s WALL ( 706 calls) h_psi : 0.43s CPU 0.43s WALL ( 706 calls) last : 0.02s CPU 0.04s WALL ( 706 calls) h_psi : 0.43s CPU 0.43s WALL ( 706 calls) add_vuspsi : 0.00s CPU 0.02s WALL ( 706 calls) incdrhoscf : 0.02s CPU 0.04s WALL ( 64 calls) addusdbec : 0.00s CPU 0.01s WALL ( 256 calls) drhodvus : 0.00s CPU 0.00s WALL ( 1 calls) General routines calbec : 0.06s CPU 0.08s WALL ( 2500 calls) fft : 0.04s CPU 0.06s WALL ( 63 calls) ffts : 0.00s CPU 0.00s WALL ( 13 calls) fftw : 0.44s CPU 0.47s WALL ( 9636 calls) davcio : 0.00s CPU 0.01s WALL ( 711 calls) write_rec : 0.00s CPU 0.00s WALL ( 2 calls) PHONON : 4.88s CPU 4.98s WALL This run was terminated on: 14:59:33 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=