Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14: 2:41 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/2.1/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 2 to 2: 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 = -0.2500000 0.2500000 -0.2500000 Bands found: reading from /home/pietro/espresso-svn/tempdir/2.1/_ph0/alas.q_2/ Reading data from directory: /home/pietro/espresso-svn/tempdir/2.1/_ph0/alas.q_2/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 264 Max 121 121 43 1224 1224 267 Sum 241 241 85 2445 2445 531 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 = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 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_3v (3m) point group: Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 1 modes -A_1 L_1 Not done in this run Representation 3 2 modes -E L_3 Not done in this run Representation 4 2 modes -E L_3 Not done in this run Compute atoms: 2, PHONON : 0.24s CPU 0.26s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 0.3 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.084E-03 iter # 2 total cpu time : 0.3 secs av.it.: 7.6 thresh= 5.554E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.965E-02 iter # 3 total cpu time : 0.3 secs av.it.: 6.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.334E-06 iter # 4 total cpu time : 0.4 secs av.it.: 7.2 thresh= 2.517E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.380E-07 iter # 5 total cpu time : 0.4 secs av.it.: 7.6 thresh= 3.714E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.454E-09 iter # 6 total cpu time : 0.4 secs av.it.: 7.0 thresh= 6.674E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.717E-10 iter # 7 total cpu time : 0.4 secs av.it.: 7.2 thresh= 2.172E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.731E-11 iter # 8 total cpu time : 0.5 secs av.it.: 7.2 thresh= 6.108E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.132E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done PHONON : 0.44s CPU 0.48s 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 : 0.01s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.19s CPU 0.22s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.19s CPU 0.22s WALL ( 1 calls) solve_linter : 0.19s CPU 0.21s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.19s CPU 0.22s WALL ( 1 calls) solve_linter : 0.19s CPU 0.21s WALL ( 1 calls) solve_linter : 0.19s CPU 0.21s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 10 calls) ortho : 0.00s CPU 0.00s WALL ( 80 calls) cgsolve : 0.14s CPU 0.15s WALL ( 80 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 80 calls) vpsifft : 0.01s CPU 0.01s WALL ( 70 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 8 calls) mix_pot : 0.00s CPU 0.00s WALL ( 8 calls) psymdvscf : 0.01s CPU 0.02s WALL ( 8 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 10 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 10 calls) cgsolve : 0.14s CPU 0.15s WALL ( 80 calls) ch_psi : 0.13s CPU 0.14s WALL ( 679 calls) ch_psi : 0.13s CPU 0.14s WALL ( 679 calls) h_psi : 0.12s CPU 0.12s WALL ( 679 calls) last : 0.01s CPU 0.02s WALL ( 679 calls) h_psi : 0.12s CPU 0.12s WALL ( 679 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 679 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 80 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 1438 calls) fft : 0.00s CPU 0.00s WALL ( 30 calls) ffts : 0.00s CPU 0.00s WALL ( 16 calls) fftw : 0.11s CPU 0.11s WALL ( 6074 calls) davcio : 0.00s CPU 0.00s WALL ( 504 calls) write_rec : 0.01s CPU 0.01s WALL ( 9 calls) PHONON : 0.44s CPU 0.48s WALL This run was terminated on: 14: 2:41 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=