Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:59:14 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 = 1.0000000 0.0000000 0.0000000 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 579 99 45 12910 917 280 Max 580 100 46 12911 920 281 Sum 1159 199 91 25821 1837 561 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 number of electrons = 11.00 number of Kohn-Sham states= 10 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 700.0000 Ry Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) celldm(1)= 6.900000 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 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 species valence mass pseudopotential Cu 11.00 63.54600 Cu( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 128 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 25821 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 1837 G-vectors FFT dimensions: ( 18, 18, 18) Estimated max dynamical RAM per process > 4.81MB Estimated total allocated dynamical RAM > 9.63MB The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/_ph0/copper.save/charge-density.dat Starting wfc are 9 atomic + 1 random wfc Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 9.09E-11, avg # of iterations = 13.0 total cpu time spent up to now is 3.2 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 14.8840 ev Writing output data file copper.save 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, Alpha used in Ewald sum = 2.8000 PHONON : 6.82s CPU 6.95s WALL Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 8.2 secs av.it.: 6.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.044E-05 iter # 2 total cpu time : 9.7 secs av.it.: 10.1 thresh= 4.521E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.895E-07 iter # 3 total cpu time : 11.1 secs av.it.: 9.2 thresh= 6.997E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.347E-08 iter # 4 total cpu time : 12.4 secs av.it.: 7.9 thresh= 1.829E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.808E-11 iter # 5 total cpu time : 13.7 secs av.it.: 9.1 thresh= 5.299E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.253E-13 Maximum CPU time exceeded max_seconds = 12.00 elapsed seconds = 12.57 PHONON : 13.46s CPU 13.75s WALL INITIALIZATION: phq_setup : 0.10s CPU 0.10s WALL ( 1 calls) phq_init : 2.27s CPU 2.29s WALL ( 1 calls) phq_init : 2.27s CPU 2.29s WALL ( 1 calls) set_drhoc : 0.84s CPU 0.84s WALL ( 3 calls) init_vloc : 0.02s CPU 0.02s WALL ( 2 calls) init_us_1 : 0.95s CPU 0.95s WALL ( 2 calls) newd : 0.08s CPU 0.08s WALL ( 2 calls) dvanqq : 0.60s CPU 0.60s WALL ( 1 calls) drho : 0.46s CPU 0.47s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.61s CPU 0.61s WALL ( 1 calls) phqscf : 6.64s CPU 6.80s WALL ( 1 calls) phqscf : 6.64s CPU 6.80s WALL ( 2 calls) solve_linter : 6.64s CPU 6.80s WALL ( 1 calls) dynmat0 : 0.61s CPU 0.61s WALL ( 1 calls) dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.56s CPU 0.57s WALL ( 1 calls) dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 6.64s CPU 6.80s WALL ( 3 calls) solve_linter : 6.64s CPU 6.80s WALL ( 2 calls) solve_linter : 6.64s CPU 6.80s WALL ( 3 calls) dvqpsi_us : 0.10s CPU 0.10s WALL ( 64 calls) ortho : 0.04s CPU 0.04s WALL ( 320 calls) cgsolve : 2.38s CPU 2.48s WALL ( 320 calls) incdrhoscf : 0.20s CPU 0.20s WALL ( 320 calls) addusddens : 0.63s CPU 0.63s WALL ( 8 calls) vpsifft : 0.14s CPU 0.15s WALL ( 256 calls) dv_of_drho : 0.07s CPU 0.08s WALL ( 5 calls) mix_pot : 0.01s CPU 0.02s WALL ( 5 calls) psymdvscf : 0.09s CPU 0.09s WALL ( 5 calls) newdq : 0.36s CPU 0.35s WALL ( 5 calls) adddvscf : 0.04s CPU 0.02s WALL ( 256 calls) dvqpsi_us : 0.10s CPU 0.10s WALL ( 64 calls) dvqpsi_us_on : 0.02s CPU 0.03s WALL ( 64 calls) cgsolve : 2.38s CPU 2.48s WALL ( 320 calls) ch_psi : 2.33s CPU 2.43s WALL ( 3484 calls) ch_psi : 2.33s CPU 2.43s WALL ( 3484 calls) h_psi : 3.77s CPU 3.79s WALL ( 5402 calls) last : 0.15s CPU 0.22s WALL ( 3484 calls) h_psi : 3.77s CPU 3.79s WALL ( 5402 calls) add_vuspsi : 0.12s CPU 0.13s WALL ( 5402 calls) incdrhoscf : 0.20s CPU 0.20s WALL ( 320 calls) addusdbec : 0.04s CPU 0.03s WALL ( 512 calls) General routines calbec : 0.27s CPU 0.29s WALL ( 10614 calls) fft : 0.12s CPU 0.12s WALL ( 125 calls) ffts : 0.02s CPU 0.01s WALL ( 82 calls) fftw : 3.22s CPU 3.24s WALL ( 66034 calls) davcio : 0.01s CPU 0.04s WALL ( 2094 calls) write_rec : 0.00s CPU 0.01s WALL ( 5 calls) PHONON : 13.46s CPU 13.75s WALL This run was terminated on: 14:59:28 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: [[34014,1],0] Exit code: 1 --------------------------------------------------------------------------