Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:57:37 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/silicon.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 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 126 126 42 1365 1365 264 Max 127 127 43 1368 1368 267 Sum 253 253 85 2733 2733 531 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (alat) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 18.0000 Ry charge density cut-off = 72.0000 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) celldm(1)= 10.20000 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 Si 28.0800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 28.0800 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 189.7462 ( 1365 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000 k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000 k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000 k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000 k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000 k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000 k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000 PseudoPot. # 1 for Si read from file: /home/pietro/espresso-svn/pseudo/Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, O_h (m-3m) point group: Electric field: Dielectric constant Born effective charges as d Force / d E Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2g G_25' G_5+ To be done Representation 2 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 0.7000 PHONON : 0.14s CPU 0.16s WALL Electric Fields Calculation iter # 1 total cpu time : 0.4 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.876E-07 iter # 2 total cpu time : 0.5 secs av.it.: 9.3 thresh= 9.421E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.365E-08 iter # 3 total cpu time : 0.6 secs av.it.: 9.2 thresh= 1.834E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.539E-10 iter # 4 total cpu time : 0.7 secs av.it.: 9.3 thresh= 1.881E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.517E-12 iter # 5 total cpu time : 0.8 secs av.it.: 9.1 thresh= 1.231E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.883E-15 End of electric fields calculation Dielectric constant in cartesian axis ( 13.806445116 -0.000000000 -0.000000000 ) ( -0.000000000 13.806445116 -0.000000000 ) ( -0.000000000 -0.000000000 13.806445116 ) Effective charges (d Force / dE) in cartesian axis atom 1 Si Ex ( -0.07569 0.00000 -0.00000 ) Ey ( 0.00000 -0.07569 0.00000 ) Ez ( -0.00000 0.00000 -0.07569 ) atom 2 Si Ex ( -0.07569 -0.00000 -0.00000 ) Ey ( -0.00000 -0.07569 0.00000 ) Ez ( -0.00000 0.00000 -0.07569 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 0.9 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.895E-07 iter # 2 total cpu time : 1.0 secs av.it.: 9.5 thresh= 4.353E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.273E-09 iter # 3 total cpu time : 1.2 secs av.it.: 9.5 thresh= 5.721E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.325E-11 Maximum CPU time exceeded max_seconds = 1.00 elapsed seconds = 1.03 PHONON : 1.09s CPU 1.15s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.02s CPU 0.02s WALL ( 1 calls) phq_init : 0.02s CPU 0.02s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 0.62s CPU 0.66s WALL ( 1 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls) zstar_eu : 0.02s CPU 0.02s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 0.30s CPU 0.32s WALL ( 1 calls) phqscf : 0.30s CPU 0.32s WALL ( 2 calls) solve_linter : 0.30s CPU 0.32s WALL ( 1 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 0.30s CPU 0.32s WALL ( 3 calls) solve_linter : 0.30s CPU 0.32s WALL ( 2 calls) solve_linter : 0.30s CPU 0.32s WALL ( 3 calls) dvqpsi_us : 0.02s CPU 0.03s WALL ( 90 calls) ortho : 0.02s CPU 0.00s WALL ( 270 calls) cgsolve : 0.64s CPU 0.67s WALL ( 270 calls) incdrhoscf : 0.03s CPU 0.04s WALL ( 240 calls) vpsifft : 0.00s CPU 0.01s WALL ( 60 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 24 calls) mix_pot : 0.00s CPU 0.01s WALL ( 8 calls) psymdvscf : 0.08s CPU 0.08s WALL ( 3 calls) dvqpsi_us : 0.02s CPU 0.03s WALL ( 90 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 90 calls) cgsolve : 0.64s CPU 0.67s WALL ( 270 calls) ch_psi : 0.61s CPU 0.63s WALL ( 2935 calls) ch_psi : 0.61s CPU 0.63s WALL ( 2935 calls) h_psi : 0.52s CPU 0.55s WALL ( 2935 calls) last : 0.08s CPU 0.07s WALL ( 2935 calls) h_psi : 0.52s CPU 0.55s WALL ( 2935 calls) add_vuspsi : 0.02s CPU 0.03s WALL ( 2935 calls) incdrhoscf : 0.03s CPU 0.04s WALL ( 240 calls) General routines calbec : 0.10s CPU 0.06s WALL ( 6000 calls) fft : 0.00s CPU 0.00s WALL ( 76 calls) ffts : 0.00s CPU 0.00s WALL ( 90 calls) fftw : 0.42s CPU 0.48s WALL ( 25238 calls) davcio : 0.00s CPU 0.01s WALL ( 1112 calls) write_rec : 0.00s CPU 0.01s WALL ( 8 calls) PHONON : 1.09s CPU 1.16s WALL This run was terminated on: 14:57:38 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: [[34647,1],1] Exit code: 1 --------------------------------------------------------------------------