Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:36:30 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 Dynamical matrices for q-points given in input ( 17q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 0.250000000 0.000000000 0.000000000 3 0.500000000 0.000000000 0.000000000 4 0.750000000 0.000000000 0.000000000 5 1.000000000 0.000000000 0.000000000 6 1.000000000 0.250000000 0.000000000 7 1.000000000 0.500000000 0.000000000 8 1.000000000 0.750000000 0.000000000 9 1.000000000 1.000000000 0.000000000 10 0.750000000 0.750000000 0.000000000 11 0.500000000 0.500000000 0.000000000 12 0.250000000 0.250000000 0.000000000 13 0.000000000 0.000000000 0.000000000 14 0.125000000 0.125000000 0.125000000 15 0.250000000 0.250000000 0.250000000 16 0.375000000 0.375000000 0.375000000 17 0.500000000 0.500000000 0.500000000 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 Image parallelization. There are 2 images and 37 representations The estimated total work is 480 self-consistent (scf) runs I am image number 0 and my work is about 244 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 2 q point number 6, representations: 0 1 2 3 q point number 7, representations: 0 1 2 q point number 8, representations: 0 1 2 3 q point number 9, representations: 0 1 2 q point number 10, 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 : 0.30s CPU 0.32s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -8.2718E-24 1.2539E-37 Pert. # 2: Fermi energy shift (Ry) = 5.2388E-24 1.0971E-37 Pert. # 3: Fermi energy shift (Ry) = 2.6194E-24 -4.3885E-37 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) = -1.6544E-24 3.6734E-40 Pert. # 2: Fermi energy shift (Ry) = 4.6874E-24 -9.1835E-40 Pert. # 3: Fermi energy shift (Ry) = -4.1359E-24 6.1224E-40 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) = -3.3087E-24 5.8162E-40 Pert. # 2: Fermi energy shift (Ry) = 4.1359E-24 3.6734E-40 Pert. # 3: Fermi energy shift (Ry) = -6.3417E-24 5.5101E-40 iter # 3 total cpu time : 0.6 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 0.0000000 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 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 1.2 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 0.0000000 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 : 1.99s CPU 2.11s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 2.2 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.161E-01 iter # 2 total cpu time : 2.3 secs av.it.: 5.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.508E+02 iter # 3 total cpu time : 2.4 secs av.it.: 5.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.040E-03 iter # 4 total cpu time : 2.4 secs av.it.: 2.3 thresh= 3.224E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.618E-09 iter # 5 total cpu time : 2.5 secs av.it.: 6.0 thresh= 4.022E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.313E-10 iter # 6 total cpu time : 2.6 secs av.it.: 4.7 thresh= 2.704E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.981E-08 iter # 7 total cpu time : 2.7 secs av.it.: 2.2 thresh= 1.995E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.187E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 2.8 secs av.it.: 3.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.756E-08 iter # 2 total cpu time : 3.0 secs av.it.: 5.8 thresh= 1.938E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.112E-09 iter # 3 total cpu time : 3.2 secs av.it.: 5.6 thresh= 5.578E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.518E-11 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.250000000 0.000000000 0.000000000 2 0.000000000 0.000000000 -0.250000000 3 -0.250000000 0.000000000 0.000000000 4 0.000000000 -0.250000000 0.000000000 5 0.000000000 0.250000000 0.000000000 6 0.000000000 0.000000000 0.250000000 Diagonalizing the dynamical matrix q = ( 0.250000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 2.295395 [THz] = 76.566129 [cm-1] freq ( 2) = 2.295395 [THz] = 76.566129 [cm-1] freq ( 3) = 4.004705 [THz] = 133.582571 [cm-1] ************************************************************************** Mode symmetry, C_4v (4mm) point group: freq ( 1 - 2) = 76.6 [cm-1] --> E G_5 D_5 freq ( 3 - 3) = 133.6 [cm-1] --> A_1 G_1 D_1 Calculation of q = 0.5000000 0.0000000 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 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 = 13.5 total cpu time spent up to now is 2.7 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 = ( 0.5000000 0.0000000 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 : 4.34s CPU 4.72s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 4.8 secs av.it.: 3.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.373E-03 iter # 2 total cpu time : 4.9 secs av.it.: 4.5 thresh= 9.151E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.998E-01 iter # 3 total cpu time : 5.0 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.885E-08 iter # 4 total cpu time : 5.1 secs av.it.: 5.5 thresh= 2.426E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.249E-09 iter # 5 total cpu time : 5.1 secs av.it.: 4.9 thresh= 4.743E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.779E-10 iter # 6 total cpu time : 5.2 secs av.it.: 4.3 thresh= 1.334E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.222E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 5.4 secs av.it.: 3.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.924E-08 iter # 2 total cpu time : 5.6 secs av.it.: 6.0 thresh= 2.987E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.125E-09 iter # 3 total cpu time : 5.8 secs av.it.: 5.5 thresh= 5.590E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.744E-10 iter # 4 total cpu time : 5.9 secs av.it.: 5.3 thresh= 1.320E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.784E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.500000000 0.000000000 0.000000000 2 0.000000000 0.000000000 -0.500000000 3 -0.500000000 0.000000000 0.000000000 4 0.000000000 -0.500000000 0.000000000 5 0.000000000 0.500000000 0.000000000 6 0.000000000 0.000000000 0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 4.200425 [THz] = 140.111088 [cm-1] freq ( 2) = 4.200425 [THz] = 140.111088 [cm-1] freq ( 3) = 6.478473 [THz] = 216.098606 [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 0.0000000 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 60 60 27 434 434 141 Max 61 61 28 435 435 142 Sum 121 121 55 869 869 283 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 = 13.5 total cpu time spent up to now is 4.1 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 0.0000000 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 : 6.80s CPU 7.45s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 7.5 secs av.it.: 3.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.116E-04 iter # 2 total cpu time : 7.6 secs av.it.: 4.9 thresh= 2.029E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.169E-03 iter # 3 total cpu time : 7.7 secs av.it.: 4.2 thresh= 3.419E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.792E-08 iter # 4 total cpu time : 7.8 secs av.it.: 5.6 thresh= 1.947E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.369E-09 iter # 5 total cpu time : 7.9 secs av.it.: 5.1 thresh= 3.700E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.800E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 8.1 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.058E-07 iter # 2 total cpu time : 8.3 secs av.it.: 6.0 thresh= 4.537E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.203E-09 iter # 3 total cpu time : 8.4 secs av.it.: 5.4 thresh= 5.660E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.160E-10 iter # 4 total cpu time : 8.6 secs av.it.: 5.4 thresh= 1.778E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.258E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.750000000 0.000000000 0.000000000 2 0.000000000 0.000000000 -0.750000000 3 -0.750000000 0.000000000 0.000000000 4 0.000000000 -0.750000000 0.000000000 5 0.000000000 0.750000000 0.000000000 6 0.000000000 0.000000000 0.750000000 Diagonalizing the dynamical matrix q = ( 0.750000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 5.476312 [THz] = 182.670089 [cm-1] freq ( 2) = 5.476312 [THz] = 182.670089 [cm-1] freq ( 3) = 8.602178 [THz] = 286.937782 [cm-1] ************************************************************************** Mode symmetry, C_4v (4mm) point group: freq ( 1 - 2) = 182.7 [cm-1] --> E G_5 D_5 freq ( 3 - 3) = 286.9 [cm-1] --> A_1 G_1 D_1 Calculation of q = 1.0000000 0.0000000 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 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= 118 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 = 13.4 total cpu time spent up to now is 5.2 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 = ( 1.0000000 0.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 118 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_4h(4/mmm) point group: Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' To be done Representation 2 2 modes -E_u X_5' M_5' To be done Alpha used in Ewald sum = 0.7000 PHONON : 8.68s CPU 9.53s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 9.6 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.091E-05 iter # 2 total cpu time : 9.6 secs av.it.: 5.1 thresh= 7.804E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.345E-05 iter # 3 total cpu time : 9.7 secs av.it.: 4.9 thresh= 4.843E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.559E-09 iter # 4 total cpu time : 9.7 secs av.it.: 5.1 thresh= 6.752E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.523E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 9.9 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.777E-07 iter # 2 total cpu time : 10.0 secs av.it.: 5.9 thresh= 5.269E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.915E-09 iter # 3 total cpu time : 10.1 secs av.it.: 5.6 thresh= 6.257E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.695E-10 iter # 4 total cpu time : 10.2 secs av.it.: 5.3 thresh= 1.922E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.621E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 1.000000000 0.000000000 0.000000000 2 0.000000000 1.000000000 0.000000000 3 0.000000000 0.000000000 -1.000000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 6.062755 [THz] = 202.231743 [cm-1] freq ( 2) = 6.062755 [THz] = 202.231743 [cm-1] freq ( 3) = 9.881079 [THz] = 329.597334 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: freq ( 1 - 2) = 202.2 [cm-1] --> E_u X_5' M_5' freq ( 3 - 3) = 329.6 [cm-1] --> A_2u X_4' M_4' Calculation of q = 1.0000000 0.2500000 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 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= 328 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 = 13.2 total cpu time spent up to now is 7.4 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 = ( 1.0000000 0.2500000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 328 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_2v (mm2) point group: Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -B_1 D_3 S_3 To be done Representation 3 1 modes -B_2 D_4 S_4 To be done Alpha used in Ewald sum = 0.7000 PHONON : 11.75s CPU 12.82s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 13.0 secs av.it.: 3.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.672E-06 iter # 2 total cpu time : 13.2 secs av.it.: 5.6 thresh= 2.161E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.620E-07 iter # 3 total cpu time : 13.3 secs av.it.: 5.4 thresh= 9.284E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.647E-08 iter # 4 total cpu time : 13.5 secs av.it.: 5.4 thresh= 1.283E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.309E-10 iter # 5 total cpu time : 13.6 secs av.it.: 5.3 thresh= 2.512E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.005E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 13.8 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.976E-05 iter # 2 total cpu time : 14.0 secs av.it.: 5.2 thresh= 7.054E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.931E-05 iter # 3 total cpu time : 14.2 secs av.it.: 5.0 thresh= 4.394E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.531E-09 iter # 4 total cpu time : 14.3 secs av.it.: 5.2 thresh= 6.731E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.994E-11 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 14.5 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.954E-06 iter # 2 total cpu time : 14.7 secs av.it.: 5.3 thresh= 1.989E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.065E-07 iter # 3 total cpu time : 14.8 secs av.it.: 5.2 thresh= 4.544E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.498E-09 iter # 4 total cpu time : 15.0 secs av.it.: 5.2 thresh= 4.998E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.269E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 1.000000000 0.250000000 0.000000000 2 1.000000000 -0.250000000 0.000000000 3 1.000000000 0.000000000 0.250000000 4 1.000000000 0.000000000 -0.250000000 5 0.250000000 1.000000000 0.000000000 6 -0.250000000 0.000000000 -1.000000000 7 0.250000000 0.000000000 -1.000000000 8 0.000000000 -1.000000000 -0.250000000 9 0.000000000 -1.000000000 0.250000000 10 0.000000000 -0.250000000 1.000000000 11 0.000000000 0.250000000 1.000000000 12 -0.250000000 -1.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.250000000 0.000000000 ) ************************************************************************** freq ( 1) = 6.481377 [THz] = 216.195467 [cm-1] freq ( 2) = 6.670031 [THz] = 222.488274 [cm-1] freq ( 3) = 8.841775 [THz] = 294.929884 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: freq ( 1 - 1) = 216.2 [cm-1] --> A_1 D_1 S_1 freq ( 2 - 2) = 222.5 [cm-1] --> B_2 D_4 S_4 freq ( 3 - 3) = 294.9 [cm-1] --> B_1 D_3 S_3 Calculation of q = 1.0000000 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 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= 174 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 9.1 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 = ( 1.0000000 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= 174 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_2d (-42m) point group: Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -B_2 X_3 W_2 To be done Representation 2 2 modes -E X_5 W_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 15.08s CPU 16.49s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 16.6 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.362E-06 iter # 2 total cpu time : 16.7 secs av.it.: 5.5 thresh= 2.892E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.288E-06 iter # 3 total cpu time : 16.8 secs av.it.: 5.4 thresh= 1.135E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.421E-09 iter # 4 total cpu time : 16.9 secs av.it.: 5.3 thresh= 5.849E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.830E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 17.0 secs av.it.: 3.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.832E-06 iter # 2 total cpu time : 17.2 secs av.it.: 6.0 thresh= 2.198E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.026E-06 iter # 3 total cpu time : 17.4 secs av.it.: 5.8 thresh= 1.013E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.296E-10 iter # 4 total cpu time : 17.6 secs av.it.: 5.7 thresh= 3.049E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.360E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 1.000000000 0.500000000 0.000000000 2 -1.000000000 -0.500000000 0.000000000 3 -1.000000000 0.000000000 0.500000000 4 -1.000000000 0.000000000 -0.500000000 5 0.500000000 1.000000000 0.000000000 6 0.500000000 0.000000000 -1.000000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.500000000 0.000000000 ) ************************************************************************** freq ( 1) = 6.453909 [THz] = 215.279215 [cm-1] freq ( 2) = 7.608237 [THz] = 253.783484 [cm-1] freq ( 3) = 7.608237 [THz] = 253.783484 [cm-1] ************************************************************************** Mode symmetry, D_2d (-42m) point group: freq ( 1 - 1) = 215.3 [cm-1] --> B_2 X_3 W_2 freq ( 2 - 3) = 253.8 [cm-1] --> E X_5 W_3 Calculation of q = 1.0000000 0.7500000 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 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= 328 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 = 13.2 total cpu time spent up to now is 11.6 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 = ( 1.0000000 0.7500000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 328 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_2v (mm2) point group: Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -B_1 D_3 S_3 To be done Representation 3 1 modes -B_2 D_4 S_4 To be done Alpha used in Ewald sum = 0.7000 PHONON : 18.69s CPU 20.35s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 20.5 secs av.it.: 3.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.672E-06 iter # 2 total cpu time : 20.7 secs av.it.: 5.6 thresh= 2.162E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.622E-07 iter # 3 total cpu time : 20.8 secs av.it.: 5.4 thresh= 9.286E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.646E-08 iter # 4 total cpu time : 21.0 secs av.it.: 5.4 thresh= 1.283E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.309E-10 iter # 5 total cpu time : 21.2 secs av.it.: 5.3 thresh= 2.512E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.984E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 21.3 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.954E-06 iter # 2 total cpu time : 21.5 secs av.it.: 5.3 thresh= 1.989E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.065E-07 iter # 3 total cpu time : 21.7 secs av.it.: 5.2 thresh= 4.545E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.498E-09 iter # 4 total cpu time : 21.8 secs av.it.: 5.2 thresh= 4.998E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.275E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 22.0 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.976E-05 iter # 2 total cpu time : 22.2 secs av.it.: 5.2 thresh= 7.054E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.931E-05 iter # 3 total cpu time : 22.3 secs av.it.: 5.0 thresh= 4.394E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.530E-09 iter # 4 total cpu time : 22.5 secs av.it.: 5.2 thresh= 6.730E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.989E-11 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 1.000000000 0.750000000 0.000000000 2 0.000000000 -0.750000000 1.000000000 3 -1.000000000 -0.750000000 0.000000000 4 -1.000000000 0.000000000 0.750000000 5 -1.000000000 0.000000000 -0.750000000 6 0.750000000 1.000000000 0.000000000 7 -0.750000000 0.000000000 -1.000000000 8 0.750000000 0.000000000 -1.000000000 9 0.000000000 -1.000000000 -0.750000000 10 0.000000000 -1.000000000 0.750000000 11 0.000000000 0.750000000 1.000000000 12 -0.750000000 -1.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.750000000 0.000000000 ) ************************************************************************** freq ( 1) = 6.481362 [THz] = 216.194975 [cm-1] freq ( 2) = 6.670012 [THz] = 222.487636 [cm-1] freq ( 3) = 8.841733 [THz] = 294.928453 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: freq ( 1 - 1) = 216.2 [cm-1] --> A_1 D_1 S_1 freq ( 2 - 2) = 222.5 [cm-1] --> B_1 D_3 S_3 freq ( 3 - 3) = 294.9 [cm-1] --> B_2 D_4 S_4 Calculation of q = 1.0000000 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 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= 118 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 = 13.1 total cpu time spent up to now is 12.9 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 = ( 1.0000000 1.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 118 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_4h(4/mmm) point group: Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' To be done Representation 2 2 modes -E_u X_5' M_5' To be done Alpha used in Ewald sum = 0.7000 PHONON : 21.56s CPU 23.54s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 23.6 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.091E-05 iter # 2 total cpu time : 23.7 secs av.it.: 5.1 thresh= 7.804E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.345E-05 iter # 3 total cpu time : 23.7 secs av.it.: 4.9 thresh= 4.843E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.559E-09 iter # 4 total cpu time : 23.8 secs av.it.: 5.1 thresh= 6.752E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.523E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 23.9 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.775E-07 iter # 2 total cpu time : 24.1 secs av.it.: 5.9 thresh= 5.268E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.908E-09 iter # 3 total cpu time : 24.2 secs av.it.: 5.6 thresh= 6.251E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.692E-10 iter # 4 total cpu time : 24.3 secs av.it.: 5.4 thresh= 1.921E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.671E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 1.000000000 1.000000000 0.000000000 2 0.000000000 -1.000000000 -1.000000000 3 -1.000000000 0.000000000 -1.000000000 Diagonalizing the dynamical matrix q = ( 1.000000000 1.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 6.062728 [THz] = 202.230827 [cm-1] freq ( 2) = 6.062728 [THz] = 202.230827 [cm-1] freq ( 3) = 9.881073 [THz] = 329.597120 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: freq ( 1 - 2) = 202.2 [cm-1] --> E_u X_5' M_5' freq ( 3 - 3) = 329.6 [cm-1] --> A_2u X_4' M_4' Calculation of q = 0.7500000 0.7500000 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 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= 328 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 = 13.4 total cpu time spent up to now is 15.3 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 0.7500000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 328 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_2v (mm2) point group: Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -B_1 D_3 S_3 Not done in this run Representation 3 1 modes -B_2 D_4 S_4 Not done in this run Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 24.80s CPU 27.01s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 27.2 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.094E-05 iter # 2 total cpu time : 27.3 secs av.it.: 5.5 thresh= 4.576E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.968E-06 iter # 3 total cpu time : 27.5 secs av.it.: 5.3 thresh= 2.229E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.982E-09 iter # 4 total cpu time : 27.6 secs av.it.: 5.7 thresh= 7.058E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.542E-10 iter # 5 total cpu time : 27.8 secs av.it.: 5.5 thresh= 2.746E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.309E-12 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done init_run : 0.08s CPU 0.09s WALL ( 9 calls) electrons : 11.57s CPU 12.29s WALL ( 9 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 9 calls) potinit : 0.00s CPU 0.01s WALL ( 9 calls) Called by electrons: c_bands : 11.55s CPU 12.27s WALL ( 9 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.28s WALL ( 15973 calls) cegterg : 10.75s CPU 11.40s WALL ( 2081 calls) Called by sum_band: Called by *egterg: h_psi : 10.32s CPU 11.71s WALL ( 98185 calls) g_psi : 0.07s CPU 0.07s WALL ( 26566 calls) cdiaghg : 3.53s CPU 3.81s WALL ( 28560 calls) Called by h_psi: h_psi:pot : 10.12s CPU 11.51s WALL ( 98185 calls) h_psi:calbec : 0.59s CPU 0.65s WALL ( 98185 calls) vloc_psi : 9.02s CPU 10.24s WALL ( 98185 calls) add_vuspsi : 0.29s CPU 0.33s WALL ( 98185 calls) General routines calbec : 0.85s CPU 0.92s WALL ( 187018 calls) fft : 0.01s CPU 0.01s WALL ( 406 calls) ffts : 0.05s CPU 0.06s WALL ( 2862 calls) fftw : 9.22s CPU 10.51s WALL ( 595044 calls) davcio : 0.27s CPU 0.29s WALL ( 60425 calls) Parallel routines fft_scatter : 2.50s CPU 2.81s WALL ( 598312 calls) PHONON : 25.44s CPU 27.81s WALL INITIALIZATION: phq_setup : 0.02s CPU 0.03s WALL ( 10 calls) phq_init : 0.16s CPU 0.20s WALL ( 10 calls) phq_init : 0.16s CPU 0.20s WALL ( 10 calls) init_vloc : 0.01s CPU 0.00s WALL ( 10 calls) init_us_1 : 0.02s CPU 0.03s WALL ( 10 calls) DYNAMICAL MATRIX: dynmat0 : 0.10s CPU 0.11s WALL ( 10 calls) phqscf : 9.82s CPU 11.37s WALL ( 10 calls) dynmatrix : 0.02s CPU 0.02s WALL ( 10 calls) phqscf : 9.82s CPU 11.37s WALL ( 10 calls) solve_linter : 9.61s CPU 11.14s WALL ( 20 calls) drhodv : 0.17s CPU 0.18s WALL ( 20 calls) dynmat0 : 0.10s CPU 0.11s WALL ( 10 calls) dynmat_us : 0.09s CPU 0.10s WALL ( 10 calls) d2ionq : 0.00s CPU 0.00s WALL ( 10 calls) dynmat_us : 0.09s CPU 0.10s WALL ( 10 calls) phqscf : 9.82s CPU 11.37s WALL ( 10 calls) solve_linter : 9.61s CPU 11.14s WALL ( 20 calls) solve_linter : 9.61s CPU 11.14s WALL ( 20 calls) dvqpsi_us : 0.85s CPU 0.89s WALL ( 2750 calls) ortho : 0.13s CPU 0.16s WALL ( 11805 calls) cgsolve : 6.32s CPU 7.39s WALL ( 11805 calls) incdrhoscf : 0.82s CPU 0.95s WALL ( 11805 calls) vpsifft : 0.58s CPU 0.77s WALL ( 9055 calls) dv_of_drho : 0.01s CPU 0.01s WALL ( 116 calls) mix_pot : 0.04s CPU 0.02s WALL ( 87 calls) ef_shift : 0.00s CPU 0.00s WALL ( 4 calls) localdos : 0.00s CPU 0.00s WALL ( 1 calls) psymdvscf : 0.25s CPU 0.25s WALL ( 87 calls) dvqpsi_us : 0.85s CPU 0.89s WALL ( 2750 calls) dvqpsi_us_on : 0.08s CPU 0.08s WALL ( 2750 calls) cgsolve : 6.32s CPU 7.39s WALL ( 11805 calls) ch_psi : 5.81s CPU 6.80s WALL ( 67544 calls) ch_psi : 5.81s CPU 6.80s WALL ( 67544 calls) h_psi : 10.32s CPU 11.71s WALL ( 98185 calls) last : 0.67s CPU 0.77s WALL ( 67544 calls) h_psi : 10.32s CPU 11.71s WALL ( 98185 calls) add_vuspsi : 0.29s CPU 0.33s WALL ( 98185 calls) incdrhoscf : 0.82s CPU 0.95s WALL ( 11805 calls) General routines calbec : 0.85s CPU 0.92s WALL ( 187018 calls) fft : 0.01s CPU 0.01s WALL ( 406 calls) ffts : 0.05s CPU 0.06s WALL ( 2862 calls) fftw : 9.22s CPU 10.51s WALL ( 595044 calls) davcio : 0.27s CPU 0.29s WALL ( 60425 calls) write_rec : 0.14s CPU 0.17s WALL ( 107 calls) PHONON : 25.44s CPU 27.81s WALL This run was terminated on: 14:36:58 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=