Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:36:14 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/al.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 60 60 21 434 434 90 Max 61 61 22 435 435 91 Sum 121 121 43 869 869 181 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 Image parallelization. There are 2 images and 17 representations The estimated total work is 256 self-consistent (scf) runs I am image number 0 and my work is about 124 scf runs. I calculate: q point number 1, representations: 0 1 q point number 2, representations: 0 1 2 q point number 3, representations: 0 1 2 q point number 4, representations: 0 1 2 q point number 5, representations: 0 1 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 7.50000 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 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 29 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 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 Mode symmetry, O_h (m-3m) point group: Atomic displacements: There are 1 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 0.7000 PHONON : 0.26s CPU 0.27s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -8.2718E-24 -2.5077E-37 Pert. # 2: Fermi energy shift (Ry) = -1.2959E-23 3.6048E-37 Pert. # 3: Fermi energy shift (Ry) = -6.8932E-25 3.1347E-38 iter # 1 total cpu time : 0.4 secs av.it.: 3.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.257E-08 Pert. # 1: Fermi energy shift (Ry) = 6.6174E-24 -1.2245E-40 Pert. # 2: Fermi energy shift (Ry) = -1.3786E-24 1.0408E-39 Pert. # 3: Fermi energy shift (Ry) = 2.8951E-24 0.0000E+00 iter # 2 total cpu time : 0.5 secs av.it.: 5.5 thresh= 1.121E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.314E-09 Pert. # 1: Fermi energy shift (Ry) = 2.3713E-23 -1.6224E-39 Pert. # 2: Fermi energy shift (Ry) = -1.2959E-23 1.1020E-39 Pert. # 3: Fermi energy shift (Ry) = 4.1359E-24 -4.2857E-40 iter # 3 total cpu time : 0.5 secs av.it.: 5.3 thresh= 3.625E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.570E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.171792 [THz] = 5.730349 [cm-1] freq ( 2) = 0.171792 [THz] = 5.730349 [cm-1] freq ( 3) = 0.171792 [THz] = 5.730349 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1 - 3) = 5.7 [cm-1] --> T_1u G_15 G_4- I 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 60 60 27 434 434 129 Max 61 61 28 435 435 130 Sum 121 121 55 869 869 259 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 7.500000 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 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 240 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 0.22MB Estimated total allocated dynamical RAM > 0.43MB The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/_ph0/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.7 total cpu time spent up to now is 1.4 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1776 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 7.50000 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 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 240 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 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 Mode symmetry, C_3v (3m) point group: Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 2 modes -E L_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 2.21s CPU 2.38s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 2.5 secs av.it.: 4.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.094E-02 iter # 2 total cpu time : 2.6 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.107E-01 iter # 3 total cpu time : 2.7 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.174E-07 iter # 4 total cpu time : 2.8 secs av.it.: 5.2 thresh= 7.193E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.406E-09 iter # 5 total cpu time : 2.9 secs av.it.: 5.5 thresh= 4.906E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.296E-09 iter # 6 total cpu time : 3.0 secs av.it.: 4.0 thresh= 6.555E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.216E-09 iter # 7 total cpu time : 3.1 secs av.it.: 4.1 thresh= 7.884E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.986E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 3.3 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.275E-08 iter # 2 total cpu time : 3.5 secs av.it.: 6.0 thresh= 1.810E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.070E-09 iter # 3 total cpu time : 3.7 secs av.it.: 5.7 thresh= 5.541E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.011E-11 End of self-consistent calculation Convergence has been achieved Number of q in the star = 8 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 -0.250000000 -0.250000000 3 0.250000000 -0.250000000 0.250000000 4 0.250000000 0.250000000 0.250000000 5 -0.250000000 -0.250000000 -0.250000000 6 -0.250000000 -0.250000000 0.250000000 7 -0.250000000 0.250000000 0.250000000 8 0.250000000 0.250000000 -0.250000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** freq ( 1) = 3.512797 [THz] = 117.174310 [cm-1] freq ( 2) = 3.512797 [THz] = 117.174310 [cm-1] freq ( 3) = 6.337296 [THz] = 211.389428 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: freq ( 1 - 2) = 117.2 [cm-1] --> E L_3 freq ( 3 - 3) = 211.4 [cm-1] --> A_1 L_1 Calculation of q = 0.5000000 -0.5000000 0.5000000 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 60 60 30 434 434 165 Max 61 61 31 435 435 166 Sum 121 121 61 869 869 331 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 7.500000 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 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 130 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 0.22MB Estimated total allocated dynamical RAM > 0.43MB The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/_ph0/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.8 total cpu time spent up to now is 2.6 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1776 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 7.50000 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 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 13 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 130 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 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 Mode symmetry, D_3d (-3m) point group: Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u L_2' To be done Representation 2 2 modes -E_u L_3' To be done Alpha used in Ewald sum = 0.7000 PHONON : 4.27s CPU 4.72s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 4.8 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.394E-04 iter # 2 total cpu time : 4.8 secs av.it.: 5.5 thresh= 1.547E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.812E-04 iter # 3 total cpu time : 4.9 secs av.it.: 5.0 thresh= 1.677E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.328E-09 iter # 4 total cpu time : 5.0 secs av.it.: 5.5 thresh= 7.955E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.941E-10 iter # 5 total cpu time : 5.0 secs av.it.: 5.1 thresh= 1.715E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.496E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 5.1 secs av.it.: 3.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.601E-08 iter # 2 total cpu time : 5.3 secs av.it.: 5.8 thresh= 1.898E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.165E-09 iter # 3 total cpu time : 5.4 secs av.it.: 5.5 thresh= 5.626E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.781E-11 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 0.500000000 0.500000000 0.500000000 3 -0.500000000 0.500000000 0.500000000 4 0.500000000 0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 0.500000000 ) ************************************************************************** freq ( 1) = 4.438899 [THz] = 148.065741 [cm-1] freq ( 2) = 4.438899 [THz] = 148.065741 [cm-1] freq ( 3) = 9.422584 [THz] = 314.303586 [cm-1] ************************************************************************** Mode symmetry, D_3d (-3m) point group: freq ( 1 - 2) = 148.1 [cm-1] --> E_u L_3' freq ( 3 - 3) = 314.3 [cm-1] --> A_2u L_2' Calculation of q = 0.0000000 0.5000000 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 60 60 27 434 434 129 Max 61 61 28 435 435 130 Sum 121 121 55 869 869 259 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 7.500000 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 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 200 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 0.22MB Estimated total allocated dynamical RAM > 0.43MB The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/_ph0/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.3 total cpu time spent up to now is 4.0 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1776 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 7.50000 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 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 8 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 200 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 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 Mode symmetry, C_4v (4mm) point group: Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_1 G_1 D_1 To be done Representation 2 2 modes -E G_5 D_5 To be done Alpha used in Ewald sum = 0.7000 PHONON : 6.27s CPU 6.91s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 7.0 secs av.it.: 3.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.373E-03 iter # 2 total cpu time : 7.1 secs av.it.: 4.5 thresh= 9.151E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.998E-01 iter # 3 total cpu time : 7.2 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.924E-08 iter # 4 total cpu time : 7.3 secs av.it.: 5.5 thresh= 2.434E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.217E-09 iter # 5 total cpu time : 7.3 secs av.it.: 5.0 thresh= 4.709E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.721E-10 iter # 6 total cpu time : 7.4 secs av.it.: 4.3 thresh= 1.312E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.996E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 7.6 secs av.it.: 3.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.930E-08 iter # 2 total cpu time : 7.8 secs av.it.: 6.1 thresh= 2.988E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.127E-09 iter # 3 total cpu time : 7.9 secs av.it.: 5.6 thresh= 5.592E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.753E-10 iter # 4 total cpu time : 8.1 secs av.it.: 5.4 thresh= 1.324E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.766E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.000000000 0.500000000 0.000000000 2 0.000000000 -0.500000000 0.000000000 3 0.500000000 0.000000000 0.000000000 4 0.000000000 0.000000000 0.500000000 5 0.000000000 0.000000000 -0.500000000 6 -0.500000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.500000000 0.000000000 ) ************************************************************************** freq ( 1) = 4.200462 [THz] = 140.112341 [cm-1] freq ( 2) = 4.200462 [THz] = 140.112341 [cm-1] freq ( 3) = 6.478673 [THz] = 216.105255 [cm-1] ************************************************************************** Mode symmetry, C_4v (4mm) point group: freq ( 1 - 2) = 140.1 [cm-1] --> E G_5 D_5 freq ( 3 - 3) = 216.1 [cm-1] --> A_1 G_1 D_1 Calculation of q = 0.7500000 -0.2500000 0.7500000 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 60 60 30 434 434 168 Max 61 61 31 435 435 171 Sum 121 121 61 869 869 339 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 7.500000 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 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 576 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 0.22MB Estimated total allocated dynamical RAM > 0.43MB The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/_ph0/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.5 total cpu time spent up to now is 7.7 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1776 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 7.50000 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 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 576 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 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 Mode symmetry, C_s (m) point group: Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A'' Not done in this run Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 11.38s CPU 12.41s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 12.7 secs av.it.: 4.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.561E-04 iter # 2 total cpu time : 12.9 secs av.it.: 5.4 thresh= 1.250E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.316E-04 iter # 3 total cpu time : 13.2 secs av.it.: 4.7 thresh= 1.522E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.117E-07 iter # 4 total cpu time : 13.4 secs av.it.: 5.7 thresh= 3.342E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.666E-09 iter # 5 total cpu time : 13.7 secs av.it.: 5.6 thresh= 5.164E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.506E-10 iter # 6 total cpu time : 13.9 secs av.it.: 5.6 thresh= 1.227E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.689E-12 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done init_run : 0.03s CPU 0.04s WALL ( 4 calls) electrons : 6.21s CPU 6.68s WALL ( 4 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 4 calls) potinit : 0.01s CPU 0.00s WALL ( 4 calls) Called by electrons: c_bands : 6.20s CPU 6.67s WALL ( 4 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.12s WALL ( 7801 calls) cegterg : 5.78s CPU 6.20s WALL ( 1194 calls) Called by sum_band: Called by *egterg: h_psi : 5.43s CPU 5.80s WALL ( 50213 calls) g_psi : 0.04s CPU 0.04s WALL ( 15534 calls) cdiaghg : 1.88s CPU 2.07s WALL ( 16680 calls) Called by h_psi: h_psi:pot : 5.36s CPU 5.71s WALL ( 50213 calls) h_psi:calbec : 0.27s CPU 0.31s WALL ( 50213 calls) vloc_psi : 4.72s CPU 5.10s WALL ( 50213 calls) add_vuspsi : 0.18s CPU 0.16s WALL ( 50213 calls) General routines calbec : 0.40s CPU 0.44s WALL ( 93521 calls) fft : 0.00s CPU 0.01s WALL ( 197 calls) ffts : 0.02s CPU 0.03s WALL ( 1306 calls) fftw : 4.64s CPU 5.11s WALL ( 309694 calls) davcio : 0.12s CPU 0.13s WALL ( 29322 calls) Parallel routines fft_scatter : 1.24s CPU 1.36s WALL ( 311197 calls) PHONON : 12.71s CPU 13.93s WALL INITIALIZATION: phq_setup : 0.02s CPU 0.02s WALL ( 5 calls) phq_init : 0.10s CPU 0.11s WALL ( 5 calls) phq_init : 0.10s CPU 0.11s WALL ( 5 calls) init_vloc : 0.00s CPU 0.00s WALL ( 5 calls) init_us_1 : 0.00s CPU 0.01s WALL ( 5 calls) DYNAMICAL MATRIX: dynmat0 : 0.06s CPU 0.06s WALL ( 5 calls) phqscf : 4.32s CPU 5.01s WALL ( 5 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 5 calls) phqscf : 4.32s CPU 5.01s WALL ( 5 calls) solve_linter : 4.24s CPU 4.92s WALL ( 8 calls) drhodv : 0.06s CPU 0.07s WALL ( 8 calls) dynmat0 : 0.06s CPU 0.06s WALL ( 5 calls) dynmat_us : 0.05s CPU 0.06s WALL ( 5 calls) d2ionq : 0.00s CPU 0.00s WALL ( 5 calls) dynmat_us : 0.05s CPU 0.06s WALL ( 5 calls) phqscf : 4.32s CPU 5.01s WALL ( 5 calls) solve_linter : 4.24s CPU 4.92s WALL ( 8 calls) solve_linter : 4.24s CPU 4.92s WALL ( 8 calls) dvqpsi_us : 0.32s CPU 0.38s WALL ( 1230 calls) ortho : 0.03s CPU 0.07s WALL ( 5664 calls) cgsolve : 2.93s CPU 3.28s WALL ( 5664 calls) incdrhoscf : 0.30s CPU 0.41s WALL ( 5664 calls) vpsifft : 0.26s CPU 0.34s WALL ( 4434 calls) dv_of_drho : 0.00s CPU 0.01s WALL ( 53 calls) mix_pot : 0.01s CPU 0.01s WALL ( 37 calls) ef_shift : 0.00s CPU 0.00s WALL ( 4 calls) localdos : 0.00s CPU 0.00s WALL ( 1 calls) psymdvscf : 0.11s CPU 0.12s WALL ( 37 calls) dvqpsi_us : 0.32s CPU 0.38s WALL ( 1230 calls) dvqpsi_us_on : 0.02s CPU 0.04s WALL ( 1230 calls) cgsolve : 2.93s CPU 3.28s WALL ( 5664 calls) ch_psi : 2.70s CPU 3.02s WALL ( 32339 calls) ch_psi : 2.70s CPU 3.02s WALL ( 32339 calls) h_psi : 5.43s CPU 5.80s WALL ( 50213 calls) last : 0.31s CPU 0.34s WALL ( 32339 calls) h_psi : 5.43s CPU 5.80s WALL ( 50213 calls) add_vuspsi : 0.18s CPU 0.16s WALL ( 50213 calls) incdrhoscf : 0.30s CPU 0.41s WALL ( 5664 calls) General routines calbec : 0.40s CPU 0.44s WALL ( 93521 calls) fft : 0.00s CPU 0.01s WALL ( 197 calls) ffts : 0.02s CPU 0.03s WALL ( 1306 calls) fftw : 4.64s CPU 5.11s WALL ( 309694 calls) davcio : 0.12s CPU 0.13s WALL ( 29322 calls) write_rec : 0.07s CPU 0.06s WALL ( 45 calls) PHONON : 12.71s CPU 13.94s WALL This run was terminated on: 14:36:28 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=