Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:29: 5 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 4 processors path-images division: nimage = 2 R & G space division: proc/nbgrp/npool/nimage = 2 Reading data from directory: /home/pietro/espresso-svn/tempdir/_ph0/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 Image parallelization. There are 2 images and 38 representations The estimated total work is 336 self-consistent (scf) runs I am image number 0 and my work is about 165 scf runs. I calculate: q point number 1, representations: 0 1 2 q point number 2, representations: 0 1 2 3 4 q point number 3, representations: 0 1 2 3 4 q point number 4, representations: 0 1 2 3 4 5 6 q point number 5, representations: 0 1 2 3 4 4 / 8 q-points for this run, from 5 to 8: 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/_ph0/ Reading data from directory: /home/pietro/espresso-svn/tempdir/_ph0/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 Restart in Phonon calculation 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' To be done Representation 2 1 modes -A' To be done Representation 3 1 modes -A' To be done Representation 4 1 modes -A' To be done Representation 5 1 modes -A'' Done Representation 6 1 modes -A'' Done Compute atoms: 1, 2, PHONON : 0.43s CPU 0.46s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 3 total cpu time : 0.5 secs av.it.: 7.8 thresh= 1.520E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.033E-06 iter # 4 total cpu time : 0.6 secs av.it.: 8.5 thresh= 1.017E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.459E-09 iter # 5 total cpu time : 0.7 secs av.it.: 8.7 thresh= 8.636E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.044E-10 iter # 6 total cpu time : 0.8 secs av.it.: 8.6 thresh= 2.459E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.956E-12 iter # 7 total cpu time : 0.9 secs av.it.: 8.6 thresh= 3.155E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.216E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 1.0 secs av.it.: 5.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.249E-05 iter # 2 total cpu time : 1.1 secs av.it.: 8.8 thresh= 5.700E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.416E-05 iter # 3 total cpu time : 1.2 secs av.it.: 7.8 thresh= 8.010E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.653E-07 iter # 4 total cpu time : 1.3 secs av.it.: 8.2 thresh= 5.151E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.893E-09 iter # 5 total cpu time : 1.4 secs av.it.: 8.5 thresh= 6.240E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.760E-10 iter # 6 total cpu time : 1.5 secs av.it.: 8.7 thresh= 1.661E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.660E-11 iter # 7 total cpu time : 1.5 secs av.it.: 8.7 thresh= 4.074E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.743E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 1.6 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.537E-04 iter # 2 total cpu time : 1.7 secs av.it.: 8.7 thresh= 1.240E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.325E-04 iter # 3 total cpu time : 1.8 secs av.it.: 7.8 thresh= 1.824E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.125E-06 iter # 4 total cpu time : 1.9 secs av.it.: 8.4 thresh= 1.061E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.383E-09 iter # 5 total cpu time : 2.0 secs av.it.: 8.8 thresh= 7.990E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.601E-10 iter # 6 total cpu time : 2.1 secs av.it.: 8.5 thresh= 2.367E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.256E-11 iter # 7 total cpu time : 2.1 secs av.it.: 8.4 thresh= 3.545E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.821E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 2.2 secs av.it.: 5.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.536E-06 iter # 2 total cpu time : 2.4 secs av.it.: 8.9 thresh= 3.088E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.109E-05 iter # 3 total cpu time : 2.5 secs av.it.: 8.2 thresh= 3.330E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.916E-07 iter # 4 total cpu time : 2.6 secs av.it.: 8.2 thresh= 6.258E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.967E-09 iter # 5 total cpu time : 2.7 secs av.it.: 8.6 thresh= 5.447E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.110E-10 iter # 6 total cpu time : 2.8 secs av.it.: 8.7 thresh= 1.453E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.069E-11 iter # 7 total cpu time : 2.9 secs av.it.: 8.7 thresh= 3.269E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.710E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 -0.750000000 -0.250000000 -0.750000000 3 0.250000000 -0.750000000 0.750000000 4 -0.750000000 0.250000000 0.750000000 5 0.750000000 0.250000000 -0.750000000 6 0.750000000 0.750000000 -0.250000000 7 -0.750000000 -0.750000000 -0.250000000 8 -0.750000000 0.750000000 0.250000000 9 -0.250000000 0.750000000 0.750000000 10 0.250000000 0.750000000 -0.750000000 11 -0.250000000 -0.750000000 -0.750000000 12 0.750000000 -0.750000000 0.250000000 In addition there is the -q list: 1 -0.750000000 0.250000000 -0.750000000 2 0.750000000 0.250000000 0.750000000 3 -0.250000000 0.750000000 -0.750000000 4 0.750000000 -0.250000000 -0.750000000 5 -0.750000000 -0.250000000 0.750000000 6 -0.750000000 -0.750000000 0.250000000 7 0.750000000 0.750000000 0.250000000 8 0.750000000 -0.750000000 -0.250000000 9 0.250000000 -0.750000000 -0.750000000 10 -0.250000000 -0.750000000 0.750000000 11 0.250000000 0.750000000 0.750000000 12 -0.750000000 0.750000000 -0.250000000 Diagonalizing the dynamical matrix q = ( 0.750000000 -0.250000000 0.750000000 ) ************************************************************************** freq ( 1) = 2.620970 [THz] = 87.426142 [cm-1] freq ( 2) = 3.804496 [THz] = 126.904325 [cm-1] freq ( 3) = 5.902946 [THz] = 196.901089 [cm-1] freq ( 4) = 10.568994 [THz] = 352.543690 [cm-1] freq ( 5) = 10.588743 [THz] = 353.202445 [cm-1] freq ( 6) = 11.478003 [THz] = 382.864955 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1 - 1) = 87.4 [cm-1] --> A'' freq ( 2 - 2) = 126.9 [cm-1] --> A' freq ( 3 - 3) = 196.9 [cm-1] --> A' freq ( 4 - 4) = 352.5 [cm-1] --> A'' freq ( 5 - 5) = 353.2 [cm-1] --> A' freq ( 6 - 6) = 382.9 [cm-1] --> A' PHONON : 2.60s CPU 2.88s 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 : 0.01s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 2.16s CPU 2.41s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 2.16s CPU 2.41s WALL ( 1 calls) solve_linter : 2.14s CPU 2.39s WALL ( 4 calls) drhodv : 0.00s CPU 0.01s WALL ( 4 calls) phqscf : 2.16s CPU 2.41s WALL ( 1 calls) solve_linter : 2.14s CPU 2.39s WALL ( 4 calls) solve_linter : 2.14s CPU 2.39s WALL ( 4 calls) dvqpsi_us : 0.04s CPU 0.03s WALL ( 60 calls) ortho : 0.02s CPU 0.02s WALL ( 520 calls) cgsolve : 1.72s CPU 1.90s WALL ( 520 calls) incdrhoscf : 0.14s CPU 0.16s WALL ( 520 calls) vpsifft : 0.12s CPU 0.15s WALL ( 460 calls) dv_of_drho : 0.00s CPU 0.01s WALL ( 26 calls) mix_pot : 0.01s CPU 0.01s WALL ( 26 calls) psymdvscf : 0.03s CPU 0.03s WALL ( 26 calls) dvqpsi_us : 0.04s CPU 0.03s WALL ( 60 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 60 calls) cgsolve : 1.72s CPU 1.90s WALL ( 520 calls) ch_psi : 1.60s CPU 1.80s WALL ( 4888 calls) ch_psi : 1.60s CPU 1.80s WALL ( 4888 calls) h_psi : 1.41s CPU 1.54s WALL ( 4888 calls) last : 0.17s CPU 0.22s WALL ( 4888 calls) h_psi : 1.41s CPU 1.54s WALL ( 4888 calls) add_vuspsi : 0.09s CPU 0.08s WALL ( 4888 calls) incdrhoscf : 0.14s CPU 0.16s WALL ( 520 calls) General routines calbec : 0.18s CPU 0.21s WALL ( 10176 calls) fft : 0.00s CPU 0.01s WALL ( 84 calls) ffts : 0.00s CPU 0.00s WALL ( 84 calls) fftw : 1.22s CPU 1.38s WALL ( 43694 calls) davcio : 0.02s CPU 0.02s WALL ( 2852 calls) write_rec : 0.04s CPU 0.04s WALL ( 30 calls) PHONON : 2.60s CPU 2.88s WALL This run was terminated on: 14:29: 7 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=