Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:57:52 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/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 36 12910 917 205 Max 580 100 37 12911 920 206 Sum 1159 199 73 25821 1837 411 Calculation of q = 0.0000000 0.0000000 0.0000000 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 = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with 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= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 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 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 : 2.49s CPU 2.51s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 2.1541E-26 3.1347E-38 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 -1.5673E-38 iter # 1 total cpu time : 5.1 secs av.it.: 5.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.989E-07 Pert. # 1: Fermi energy shift (Ry) = -8.6165E-27 2.4489E-40 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 -4.8979E-40 Pert. # 3: Fermi energy shift (Ry) = -1.2925E-26 3.6734E-40 iter # 2 total cpu time : 7.9 secs av.it.: 10.2 thresh= 9.481E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.825E-08 Maximum CPU time exceeded max_seconds = 5.00 elapsed seconds = 6.74 PHONON : 7.78s CPU 7.88s WALL INITIALIZATION: phq_setup : 0.10s CPU 0.10s WALL ( 1 calls) phq_init : 1.26s CPU 1.27s WALL ( 1 calls) phq_init : 1.26s CPU 1.27s WALL ( 1 calls) set_drhoc : 0.68s CPU 0.69s WALL ( 3 calls) init_vloc : 0.01s CPU 0.01s WALL ( 1 calls) init_us_1 : 0.58s CPU 0.58s WALL ( 1 calls) newd : 0.04s CPU 0.04s WALL ( 1 calls) dvanqq : 0.18s CPU 0.19s WALL ( 1 calls) drho : 0.12s CPU 0.12s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.50s CPU 0.50s WALL ( 1 calls) phqscf : 5.29s CPU 5.37s WALL ( 1 calls) phqscf : 5.29s CPU 5.37s WALL ( 2 calls) solve_linter : 5.29s CPU 5.37s WALL ( 1 calls) dynmat0 : 0.50s CPU 0.50s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.49s CPU 0.49s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.01s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 5.29s CPU 5.37s WALL ( 3 calls) solve_linter : 5.29s CPU 5.37s WALL ( 2 calls) solve_linter : 5.29s CPU 5.37s WALL ( 3 calls) dvqpsi_us : 0.04s CPU 0.05s WALL ( 30 calls) ortho : 0.01s CPU 0.01s WALL ( 60 calls) cgsolve : 0.42s CPU 0.47s WALL ( 60 calls) incdrhoscf : 0.05s CPU 0.04s WALL ( 60 calls) addusddens : 0.19s CPU 0.19s WALL ( 3 calls) vpsifft : 0.03s CPU 0.02s WALL ( 30 calls) dv_of_drho : 0.10s CPU 0.10s WALL ( 6 calls) mix_pot : 0.01s CPU 0.02s WALL ( 2 calls) ef_shift : 0.01s CPU 0.01s WALL ( 2 calls) localdos : 0.04s CPU 0.04s WALL ( 1 calls) psymdvscf : 0.90s CPU 0.91s WALL ( 2 calls) newdq : 0.20s CPU 0.21s WALL ( 2 calls) adddvscf : 0.00s CPU 0.00s WALL ( 30 calls) dvqpsi_us : 0.04s CPU 0.05s WALL ( 30 calls) dvqpsi_us_on : 0.02s CPU 0.01s WALL ( 30 calls) cgsolve : 0.42s CPU 0.47s WALL ( 60 calls) ch_psi : 0.41s CPU 0.46s WALL ( 598 calls) ch_psi : 0.41s CPU 0.46s WALL ( 598 calls) h_psi : 0.37s CPU 0.40s WALL ( 598 calls) last : 0.02s CPU 0.04s WALL ( 598 calls) h_psi : 0.37s CPU 0.40s WALL ( 598 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 598 calls) incdrhoscf : 0.05s CPU 0.04s WALL ( 60 calls) addusdbec : 0.00s CPU 0.00s WALL ( 90 calls) General routines calbec : 0.03s CPU 0.04s WALL ( 1456 calls) fft : 0.15s CPU 0.15s WALL ( 142 calls) ffts : 0.01s CPU 0.01s WALL ( 107 calls) fftw : 0.37s CPU 0.38s WALL ( 7501 calls) davcio : 0.00s CPU 0.01s WALL ( 227 calls) write_rec : 0.00s CPU 0.00s WALL ( 2 calls) PHONON : 7.78s CPU 7.88s WALL This run was terminated on: 14:58: 0 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: [[33956,1],1] Exit code: 1 --------------------------------------------------------------------------