Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14: 1:44 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/8/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 = -0.5000000 -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= 16 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 8) = ( -0.7500000 -1.2500000 0.7500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 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/8/_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 = 11.8 total cpu time spent up to now is 0.1 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 =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.7500-1.2500-0.2500 ( 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 =-0.7500-1.2500 0.7500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.7500 0.2500 0.2500 ( 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 =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.7500-1.2500-0.7500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 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 = 0.7500-0.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-1.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 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 = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 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, S_4 (-4) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 To be done Representation 2 1 modes -B W_3 To be done Representation 3 1 modes -B W_3 To be done Representation 4 1 modes -E W_4 To be done Representation 5 1 modes -E W_4 To be done Representation 6 1 modes -E* W_2 To be done Alpha used in Ewald sum = 0.7000 PHONON : 0.30s CPU 0.30s 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 = 6.988E-05 iter # 2 total cpu time : 0.4 secs av.it.: 9.0 thresh= 8.360E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.444E-05 iter # 3 total cpu time : 0.4 secs av.it.: 8.1 thresh= 8.628E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.872E-10 iter # 4 total cpu time : 0.4 secs av.it.: 9.0 thresh= 2.806E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.957E-11 iter # 5 total cpu time : 0.4 secs av.it.: 8.2 thresh= 8.920E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.962E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 0.5 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.006E-05 iter # 2 total cpu time : 0.5 secs av.it.: 9.0 thresh= 7.075E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.096E-05 iter # 3 total cpu time : 0.5 secs av.it.: 8.2 thresh= 5.565E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.228E-10 iter # 4 total cpu time : 0.5 secs av.it.: 8.5 thresh= 2.286E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.884E-11 iter # 5 total cpu time : 0.6 secs av.it.: 8.2 thresh= 6.989E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.725E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 0.6 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.890E-06 iter # 2 total cpu time : 0.6 secs av.it.: 9.0 thresh= 2.427E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.647E-06 iter # 3 total cpu time : 0.6 secs av.it.: 8.2 thresh= 1.910E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.513E-10 iter # 4 total cpu time : 0.6 secs av.it.: 7.9 thresh= 2.918E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.622E-11 iter # 5 total cpu time : 0.7 secs av.it.: 8.0 thresh= 7.498E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.043E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 0.7 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.732E-06 iter # 2 total cpu time : 0.7 secs av.it.: 9.1 thresh= 2.781E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.397E-06 iter # 3 total cpu time : 0.7 secs av.it.: 8.2 thresh= 1.843E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.855E-10 iter # 4 total cpu time : 0.8 secs av.it.: 8.2 thresh= 3.139E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.626E-11 iter # 5 total cpu time : 0.8 secs av.it.: 8.2 thresh= 4.033E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.686E-14 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 0.8 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.824E-05 iter # 2 total cpu time : 0.8 secs av.it.: 9.2 thresh= 5.314E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.352E-05 iter # 3 total cpu time : 0.9 secs av.it.: 8.2 thresh= 3.677E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.565E-09 iter # 4 total cpu time : 0.9 secs av.it.: 8.8 thresh= 3.957E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.691E-11 iter # 5 total cpu time : 0.9 secs av.it.: 8.8 thresh= 7.544E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.165E-13 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 0.9 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.943E-06 iter # 2 total cpu time : 1.0 secs av.it.: 8.8 thresh= 2.990E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.126E-06 iter # 3 total cpu time : 1.0 secs av.it.: 8.2 thresh= 2.475E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.920E-09 iter # 4 total cpu time : 1.0 secs av.it.: 8.2 thresh= 8.319E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.020E-11 iter # 5 total cpu time : 1.0 secs av.it.: 8.0 thresh= 8.955E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.132E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.500000000 1.000000000 0.000000000 3 0.000000000 -1.000000000 -0.500000000 4 0.000000000 1.000000000 0.500000000 5 0.000000000 -0.500000000 -1.000000000 6 0.000000000 0.500000000 1.000000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 3.747049 [THz] = 124.988113 [cm-1] freq ( 2) = 4.016742 [THz] = 133.984088 [cm-1] freq ( 3) = 5.965593 [THz] = 198.990747 [cm-1] freq ( 4) = 10.537211 [THz] = 351.483528 [cm-1] freq ( 5) = 10.644715 [THz] = 355.069465 [cm-1] freq ( 6) = 10.758903 [THz] = 358.878363 [cm-1] ************************************************************************** Mode symmetry, S_4 (-4) point group: freq ( 1 - 1) = 125.0 [cm-1] --> B W_3 freq ( 2 - 2) = 134.0 [cm-1] --> E W_4 freq ( 3 - 3) = 199.0 [cm-1] --> A W_1 freq ( 4 - 4) = 351.5 [cm-1] --> B W_3 freq ( 5 - 5) = 355.1 [cm-1] --> E* W_2 freq ( 6 - 6) = 358.9 [cm-1] --> E W_4 init_run : 0.02s CPU 0.02s WALL ( 1 calls) electrons : 0.06s CPU 0.07s 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 : 0.06s CPU 0.07s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 320 calls) cegterg : 0.05s CPU 0.06s WALL ( 16 calls) Called by sum_band: Called by *egterg: h_psi : 0.43s CPU 0.47s WALL ( 2412 calls) g_psi : 0.00s CPU 0.00s WALL ( 188 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 204 calls) Called by h_psi: h_psi:pot : 0.42s CPU 0.46s WALL ( 2412 calls) h_psi:calbec : 0.03s CPU 0.03s WALL ( 2412 calls) vloc_psi : 0.38s CPU 0.41s WALL ( 2412 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 2412 calls) General routines calbec : 0.05s CPU 0.05s WALL ( 4876 calls) fft : 0.00s CPU 0.00s WALL ( 97 calls) ffts : 0.00s CPU 0.00s WALL ( 84 calls) fftw : 0.39s CPU 0.42s WALL ( 21526 calls) davcio : 0.02s CPU 0.01s WALL ( 1396 calls) Parallel routines fft_scatter : 0.13s CPU 0.14s WALL ( 21707 calls) PHONON : 0.96s CPU 1.04s 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 : 0.66s CPU 0.73s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.66s CPU 0.73s WALL ( 1 calls) solve_linter : 0.65s CPU 0.72s WALL ( 6 calls) drhodv : 0.00s CPU 0.01s WALL ( 6 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 : 0.66s CPU 0.73s WALL ( 1 calls) solve_linter : 0.65s CPU 0.72s WALL ( 6 calls) solve_linter : 0.65s CPU 0.72s WALL ( 6 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 48 calls) ortho : 0.01s CPU 0.00s WALL ( 240 calls) cgsolve : 0.46s CPU 0.52s WALL ( 240 calls) incdrhoscf : 0.05s CPU 0.05s WALL ( 240 calls) vpsifft : 0.03s CPU 0.04s WALL ( 192 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 30 calls) mix_pot : 0.01s CPU 0.01s WALL ( 30 calls) psymdvscf : 0.04s CPU 0.04s WALL ( 30 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 48 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 48 calls) cgsolve : 0.46s CPU 0.52s WALL ( 240 calls) ch_psi : 0.43s CPU 0.49s WALL ( 2192 calls) ch_psi : 0.43s CPU 0.49s WALL ( 2192 calls) h_psi : 0.43s CPU 0.47s WALL ( 2412 calls) last : 0.04s CPU 0.06s WALL ( 2192 calls) h_psi : 0.43s CPU 0.47s WALL ( 2412 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 2412 calls) incdrhoscf : 0.05s CPU 0.05s WALL ( 240 calls) General routines calbec : 0.05s CPU 0.05s WALL ( 4876 calls) fft : 0.00s CPU 0.00s WALL ( 97 calls) ffts : 0.00s CPU 0.00s WALL ( 84 calls) fftw : 0.39s CPU 0.42s WALL ( 21526 calls) davcio : 0.02s CPU 0.01s WALL ( 1396 calls) write_rec : 0.03s CPU 0.03s WALL ( 36 calls) PHONON : 0.96s CPU 1.04s WALL This run was terminated on: 14: 1:45 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=