Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14: 2:51 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/5.5/alas.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 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 Bands found: reading from /home/pietro/espresso-svn/tempdir/5.5/_ph0/alas.q_5/ Reading data from directory: /home/pietro/espresso-svn/tempdir/5.5/_ph0/alas.q_5/alas.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 120 120 48 1221 1221 322 Max 121 121 49 1224 1224 323 Sum 241 241 97 2445 2445 645 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 10.50000 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 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, C_s (m) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' To be done Representation 6 1 modes -A'' Not done in this run Compute atoms: 1, PHONON : 0.29s CPU 0.30s WALL Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 0.3 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.374E-06 iter # 2 total cpu time : 0.4 secs av.it.: 8.4 thresh= 1.172E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.983E-07 iter # 3 total cpu time : 0.5 secs av.it.: 8.2 thresh= 4.453E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.741E-10 iter # 4 total cpu time : 0.5 secs av.it.: 7.8 thresh= 2.596E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.802E-11 iter # 5 total cpu time : 0.6 secs av.it.: 7.5 thresh= 4.245E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.469E-15 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.54s CPU 0.57s 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 ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.24s CPU 0.26s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.24s CPU 0.26s WALL ( 1 calls) solve_linter : 0.24s CPU 0.26s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.24s CPU 0.26s WALL ( 1 calls) solve_linter : 0.24s CPU 0.26s WALL ( 1 calls) solve_linter : 0.24s CPU 0.26s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 100 calls) cgsolve : 0.19s CPU 0.20s WALL ( 100 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 100 calls) vpsifft : 0.00s CPU 0.02s WALL ( 80 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 5 calls) mix_pot : 0.00s CPU 0.00s WALL ( 5 calls) psymdvscf : 0.00s CPU 0.00s WALL ( 5 calls) dvqpsi_us : 0.00s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.19s CPU 0.20s WALL ( 100 calls) ch_psi : 0.18s CPU 0.19s WALL ( 904 calls) ch_psi : 0.18s CPU 0.19s WALL ( 904 calls) h_psi : 0.16s CPU 0.17s WALL ( 904 calls) last : 0.02s CPU 0.02s WALL ( 904 calls) h_psi : 0.16s CPU 0.17s WALL ( 904 calls) add_vuspsi : 0.00s CPU 0.01s WALL ( 904 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 100 calls) General routines calbec : 0.00s CPU 0.02s WALL ( 1968 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 26 calls) fftw : 0.14s CPU 0.15s WALL ( 7762 calls) davcio : 0.02s CPU 0.00s WALL ( 608 calls) write_rec : 0.01s CPU 0.01s WALL ( 6 calls) PHONON : 0.54s CPU 0.57s WALL This run was terminated on: 14: 2:52 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=