Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14: 1:43 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/7/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 Dynamical matrices for ( 4, 4, 4) uniform grid of q-points ( 8q-points): 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 = 0.0000000 -1.0000000 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 120 120 45 1221 1221 304 Max 121 121 46 1224 1224 305 Sum 241 241 91 2445 2445 609 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 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 10.500000 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 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 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.5000000 k( 6) = ( 0.2500000 -1.7500000 -0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Estimated max dynamical RAM per process > 0.51MB Estimated total allocated dynamical RAM > 1.02MB The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/7/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 0.0 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-1.7500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 highest occupied level (ev): 4.6970 Writing output data file alas.save 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 = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 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, D_2d (-42m) point group: Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 To be done Representation 2 1 modes -B_2 X_3 W_2 To be done Representation 3 2 modes -E X_5 W_3 To be done Representation 4 2 modes -E X_5 W_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 0.24s CPU 0.26s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 0.3 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.534E-04 iter # 2 total cpu time : 0.3 secs av.it.: 8.7 thresh= 1.238E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.475E-04 iter # 3 total cpu time : 0.3 secs av.it.: 8.3 thresh= 1.573E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.934E-09 iter # 4 total cpu time : 0.3 secs av.it.: 8.7 thresh= 5.417E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.225E-10 iter # 5 total cpu time : 0.3 secs av.it.: 8.3 thresh= 1.107E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.510E-12 iter # 6 total cpu time : 0.3 secs av.it.: 8.3 thresh= 2.551E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.576E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 0.3 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.353E-05 iter # 2 total cpu time : 0.4 secs av.it.: 8.7 thresh= 3.678E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.591E-06 iter # 3 total cpu time : 0.4 secs av.it.: 8.3 thresh= 2.755E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.765E-08 iter # 4 total cpu time : 0.4 secs av.it.: 8.3 thresh= 1.329E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.752E-10 iter # 5 total cpu time : 0.4 secs av.it.: 8.0 thresh= 1.324E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.474E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 0.4 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.671E-06 iter # 2 total cpu time : 0.4 secs av.it.: 9.5 thresh= 1.916E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.374E-07 iter # 3 total cpu time : 0.5 secs av.it.: 9.3 thresh= 9.151E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.063E-10 iter # 4 total cpu time : 0.5 secs av.it.: 9.3 thresh= 1.031E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.043E-12 iter # 5 total cpu time : 0.5 secs av.it.: 9.2 thresh= 1.429E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.093E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 0.5 secs av.it.: 5.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.813E-07 iter # 2 total cpu time : 0.6 secs av.it.: 9.5 thresh= 7.624E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.262E-07 iter # 3 total cpu time : 0.6 secs av.it.: 9.3 thresh= 3.552E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.822E-10 iter # 4 total cpu time : 0.6 secs av.it.: 9.2 thresh= 1.350E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.772E-12 iter # 5 total cpu time : 0.6 secs av.it.: 9.3 thresh= 1.331E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.733E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 0.000000000 0.000000000 -1.000000000 3 -1.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 2.844807 [THz] = 94.892546 [cm-1] freq ( 2) = 2.844807 [THz] = 94.892546 [cm-1] freq ( 3) = 6.564952 [THz] = 218.983219 [cm-1] freq ( 4) = 10.442928 [THz] = 348.338568 [cm-1] freq ( 5) = 10.442928 [THz] = 348.338568 [cm-1] freq ( 6) = 12.210622 [THz] = 407.302500 [cm-1] ************************************************************************** Mode symmetry, D_2d (-42m) point group: freq ( 1 - 2) = 94.9 [cm-1] --> E X_5 W_3 freq ( 3 - 3) = 219.0 [cm-1] --> A_1 X_1 W_1 freq ( 4 - 5) = 348.3 [cm-1] --> E X_5 W_3 freq ( 6 - 6) = 407.3 [cm-1] --> B_2 X_3 W_2 init_run : 0.02s CPU 0.02s WALL ( 1 calls) electrons : 0.02s CPU 0.03s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.02s CPU 0.03s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 87 calls) cegterg : 0.02s CPU 0.02s WALL ( 6 calls) Called by sum_band: Called by *egterg: h_psi : 0.16s CPU 0.19s WALL ( 965 calls) g_psi : 0.00s CPU 0.00s WALL ( 70 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 76 calls) Called by h_psi: h_psi:pot : 0.16s CPU 0.19s WALL ( 965 calls) h_psi:calbec : 0.00s CPU 0.01s WALL ( 965 calls) vloc_psi : 0.14s CPU 0.17s WALL ( 965 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 965 calls) General routines calbec : 0.02s CPU 0.02s WALL ( 1950 calls) fft : 0.00s CPU 0.00s WALL ( 100 calls) ffts : 0.00s CPU 0.00s WALL ( 42 calls) fftw : 0.13s CPU 0.17s WALL ( 8606 calls) davcio : 0.01s CPU 0.01s WALL ( 536 calls) Parallel routines fft_scatter : 0.05s CPU 0.06s WALL ( 8748 calls) PHONON : 0.56s CPU 0.63s 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: dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 0.32s CPU 0.37s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.32s CPU 0.37s WALL ( 1 calls) solve_linter : 0.31s CPU 0.36s WALL ( 4 calls) drhodv : 0.00s CPU 0.00s WALL ( 4 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 : 0.32s CPU 0.37s WALL ( 1 calls) solve_linter : 0.31s CPU 0.36s WALL ( 4 calls) solve_linter : 0.31s CPU 0.36s WALL ( 4 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 18 calls) ortho : 0.00s CPU 0.00s WALL ( 93 calls) cgsolve : 0.19s CPU 0.21s WALL ( 93 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 93 calls) vpsifft : 0.00s CPU 0.02s WALL ( 75 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 31 calls) mix_pot : 0.01s CPU 0.01s WALL ( 21 calls) psymdvscf : 0.08s CPU 0.07s WALL ( 21 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 18 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 18 calls) cgsolve : 0.19s CPU 0.21s WALL ( 93 calls) ch_psi : 0.18s CPU 0.20s WALL ( 883 calls) ch_psi : 0.18s CPU 0.20s WALL ( 883 calls) h_psi : 0.16s CPU 0.19s WALL ( 965 calls) last : 0.03s CPU 0.02s WALL ( 883 calls) h_psi : 0.16s CPU 0.19s WALL ( 965 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 965 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 93 calls) General routines calbec : 0.02s CPU 0.02s WALL ( 1950 calls) fft : 0.00s CPU 0.00s WALL ( 100 calls) ffts : 0.00s CPU 0.00s WALL ( 42 calls) fftw : 0.13s CPU 0.17s WALL ( 8606 calls) davcio : 0.01s CPU 0.01s WALL ( 536 calls) write_rec : 0.02s CPU 0.02s WALL ( 25 calls) PHONON : 0.56s CPU 0.63s WALL This run was terminated on: 14: 1:44 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=