Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14: 0:59 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/2.2/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 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 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 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 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= 20 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1875000 k( 12) = ( -0.5000000 0.5000000 -1.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), 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/2.2/_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 = 11.0 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 = 0.0000 0.5000 0.0000 ( 311 PWs) bands (ev): -6.1430 1.9396 3.7847 3.7847 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.0000 0.5000 0.5000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.5000 0.5000-0.5000 ( 302 PWs) bands (ev): -5.4218 -0.6403 4.3483 4.3483 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.5000 0.0000-0.5000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev): -6.9797 5.1761 5.1761 5.1761 k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.5000 0.5000-1.0000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-1.0000 0.0000 0.0000 ( 302 PWs) bands (ev): -4.8217 -0.4470 2.9274 2.9274 k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.5000 0.0000-1.0000 ( 308 PWs) bands (ev): -4.7852 -0.0517 1.7949 2.1910 k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.0000 0.0000 0.5000 ( 311 PWs) bands (ev): -6.1430 1.9396 3.7847 3.7847 k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.5000 0.5000 0.5000 ( 302 PWs) bands (ev): -5.4218 -0.6403 4.3483 4.3483 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 = ( -0.2500000 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 Not done in this run Representation 2 1 modes -A_1 L_1 To be done 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: 1, PHONON : 0.27s CPU 0.27s WALL Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 0.3 secs av.it.: 5.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.514E-04 iter # 2 total cpu time : 0.3 secs av.it.: 7.6 thresh= 2.552E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.928E-03 iter # 3 total cpu time : 0.3 secs av.it.: 6.2 thresh= 7.699E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.208E-07 iter # 4 total cpu time : 0.4 secs av.it.: 8.2 thresh= 4.699E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.970E-09 iter # 5 total cpu time : 0.4 secs av.it.: 8.1 thresh= 8.348E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.212E-10 iter # 6 total cpu time : 0.4 secs av.it.: 7.4 thresh= 2.283E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.038E-09 iter # 7 total cpu time : 0.5 secs av.it.: 6.9 thresh= 3.223E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.551E-11 iter # 8 total cpu time : 0.5 secs av.it.: 7.6 thresh= 3.938E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.433E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done init_run : 0.02s CPU 0.02s WALL ( 1 calls) electrons : 0.08s CPU 0.08s 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 : 0.08s CPU 0.08s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.00s WALL ( 120 calls) cegterg : 0.06s CPU 0.07s WALL ( 20 calls) Called by sum_band: Called by *egterg: h_psi : 0.15s CPU 0.18s WALL ( 949 calls) g_psi : 0.00s CPU 0.00s WALL ( 220 calls) cdiaghg : 0.02s CPU 0.01s WALL ( 240 calls) Called by h_psi: h_psi:pot : 0.15s CPU 0.17s WALL ( 949 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 949 calls) vloc_psi : 0.13s CPU 0.15s WALL ( 949 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 949 calls) General routines calbec : 0.03s CPU 0.02s WALL ( 1718 calls) fft : 0.00s CPU 0.00s WALL ( 30 calls) ffts : 0.00s CPU 0.00s WALL ( 16 calls) fftw : 0.13s CPU 0.15s WALL ( 8148 calls) davcio : 0.01s CPU 0.00s WALL ( 502 calls) Parallel routines fft_scatter : 0.04s CPU 0.04s WALL ( 8194 calls) PHONON : 0.48s CPU 0.49s 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 : 0.21s CPU 0.22s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.21s CPU 0.22s WALL ( 1 calls) solve_linter : 0.20s CPU 0.21s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.21s CPU 0.22s WALL ( 1 calls) solve_linter : 0.20s CPU 0.21s WALL ( 1 calls) solve_linter : 0.20s CPU 0.21s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.00s WALL ( 10 calls) ortho : 0.00s CPU 0.00s WALL ( 80 calls) cgsolve : 0.13s CPU 0.15s WALL ( 80 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 80 calls) vpsifft : 0.02s 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 : 0.01s CPU 0.00s WALL ( 10 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 10 calls) cgsolve : 0.13s CPU 0.15s WALL ( 80 calls) ch_psi : 0.12s CPU 0.14s WALL ( 689 calls) ch_psi : 0.12s CPU 0.14s WALL ( 689 calls) h_psi : 0.15s CPU 0.18s WALL ( 949 calls) last : 0.01s CPU 0.02s WALL ( 689 calls) h_psi : 0.15s CPU 0.18s WALL ( 949 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 949 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 80 calls) General routines calbec : 0.03s CPU 0.02s WALL ( 1718 calls) fft : 0.00s CPU 0.00s WALL ( 30 calls) ffts : 0.00s CPU 0.00s WALL ( 16 calls) fftw : 0.13s CPU 0.15s WALL ( 8148 calls) davcio : 0.01s CPU 0.00s WALL ( 502 calls) write_rec : 0.01s CPU 0.01s WALL ( 9 calls) PHONON : 0.48s CPU 0.49s WALL This run was terminated on: 14: 1: 0 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=