Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:44:23 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 R & G space division: proc/nbgrp/npool/nimage = 4 Reading data from directory: /home/pietro/espresso-svn/tempdir/aluminum.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 30 30 10 216 216 45 Max 31 31 11 218 218 46 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 Calculation of q = 0.0000000 0.0000000 0.0000000 Phonon dispersions for Al 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 ( 217 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: ./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 : 0.17s CPU 0.21s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 5.5145E-25 -2.5077E-37 Pert. # 2: Fermi energy shift (Ry) = -2.3437E-24 3.6048E-37 Pert. # 3: Fermi energy shift (Ry) = -1.3097E-24 3.1347E-38 iter # 1 total cpu time : 0.3 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) = -3.3087E-24 1.3469E-39 Pert. # 2: Fermi energy shift (Ry) = -2.7573E-25 6.7346E-40 Pert. # 3: Fermi energy shift (Ry) = 3.2398E-24 6.1224E-40 iter # 2 total cpu time : 0.4 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) = -1.3786E-24 -1.6224E-39 Pert. # 2: Fermi energy shift (Ry) = 6.8932E-25 1.1020E-39 Pert. # 3: Fermi energy shift (Ry) = 2.0680E-25 -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) = 0.173268 [THz] = 5.779601 [cm-1] freq ( 2) = 0.173268 [THz] = 5.779601 [cm-1] freq ( 3) = 0.173268 [THz] = 5.779601 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1 - 3) = 5.8 [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 30 30 13 216 216 64 Max 31 31 14 218 218 65 Sum 121 121 55 869 869 259 Title: Phonon dispersions for Al 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: ./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 > 0.12Mb Estimated total allocated dynamical RAM > 0.47Mb The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/_ph0/aluminum.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 1.3 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 aluminum.save Phonon dispersions for Al 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 ( 218 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: ./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 : 1.84s CPU 2.13s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 2.2 secs av.it.: 4.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.094E-02 iter # 2 total cpu time : 2.3 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.107E-01 iter # 3 total cpu time : 2.4 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.162E-07 iter # 4 total cpu time : 2.5 secs av.it.: 5.2 thresh= 7.185E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.353E-09 iter # 5 total cpu time : 2.6 secs av.it.: 5.4 thresh= 4.851E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.600E-10 iter # 6 total cpu time : 2.7 secs av.it.: 5.2 thresh= 1.265E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.187E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 2.9 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.275E-08 iter # 2 total cpu time : 3.1 secs av.it.: 6.0 thresh= 1.810E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.070E-09 iter # 3 total cpu time : 3.3 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) = 3.512771 [THz] = 117.173427 [cm-1] freq ( 2) = 3.512771 [THz] = 117.173427 [cm-1] freq ( 3) = 6.338040 [THz] = 211.414258 [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 30 30 15 216 216 82 Max 31 31 16 218 218 83 Sum 121 121 61 869 869 331 Title: Phonon dispersions for Al 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: ./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 > 0.12Mb Estimated total allocated dynamical RAM > 0.47Mb The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/_ph0/aluminum.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 2.4 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 aluminum.save Phonon dispersions for Al 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 ( 218 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: ./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 : 3.59s CPU 4.29s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 4.4 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.394E-04 iter # 2 total cpu time : 4.4 secs av.it.: 5.5 thresh= 1.547E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.813E-04 iter # 3 total cpu time : 4.5 secs av.it.: 5.0 thresh= 1.677E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.318E-09 iter # 4 total cpu time : 4.5 secs av.it.: 5.5 thresh= 7.949E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.940E-10 iter # 5 total cpu time : 4.6 secs av.it.: 5.1 thresh= 1.715E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.672E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 4.7 secs av.it.: 3.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.601E-08 iter # 2 total cpu time : 4.8 secs av.it.: 5.9 thresh= 1.898E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.165E-09 iter # 3 total cpu time : 4.9 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) = 4.438882 [THz] = 148.065163 [cm-1] freq ( 2) = 4.438882 [THz] = 148.065163 [cm-1] freq ( 3) = 9.422553 [THz] = 314.302524 [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 30 30 13 216 216 64 Max 31 31 14 218 218 65 Sum 121 121 55 869 869 259 Title: Phonon dispersions for Al 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: ./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 > 0.12Mb Estimated total allocated dynamical RAM > 0.47Mb The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/_ph0/aluminum.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 3.6 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 aluminum.save Phonon dispersions for Al 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 ( 218 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: ./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 : 5.26s CPU 6.32s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 6.4 secs av.it.: 3.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.373E-03 iter # 2 total cpu time : 6.5 secs av.it.: 4.5 thresh= 9.151E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.998E-01 iter # 3 total cpu time : 6.6 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.925E-08 iter # 4 total cpu time : 6.6 secs av.it.: 5.5 thresh= 2.434E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.217E-09 iter # 5 total cpu time : 6.7 secs av.it.: 5.0 thresh= 4.709E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.721E-10 iter # 6 total cpu time : 6.8 secs av.it.: 4.3 thresh= 1.312E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.106E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 7.0 secs av.it.: 3.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.929E-08 iter # 2 total cpu time : 7.2 secs av.it.: 6.1 thresh= 2.988E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.127E-09 iter # 3 total cpu time : 7.3 secs av.it.: 5.6 thresh= 5.592E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.752E-10 iter # 4 total cpu time : 7.5 secs av.it.: 5.4 thresh= 1.324E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.767E-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) = 4.200435 [THz] = 140.111422 [cm-1] freq ( 2) = 4.200435 [THz] = 140.111422 [cm-1] freq ( 3) = 6.478556 [THz] = 216.101363 [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 30 30 15 216 216 84 Max 31 31 16 218 218 87 Sum 121 121 61 869 869 339 Title: Phonon dispersions for Al 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: ./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 > 0.12Mb Estimated total allocated dynamical RAM > 0.47Mb The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/_ph0/aluminum.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 7.1 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 aluminum.save Phonon dispersions for Al 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 ( 218 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: ./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' To be done Representation 3 1 modes -A'' To be done Alpha used in Ewald sum = 0.7000 PHONON : 9.55s CPU 11.32s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 11.6 secs av.it.: 4.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.561E-04 iter # 2 total cpu time : 11.8 secs av.it.: 5.4 thresh= 1.250E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.316E-04 iter # 3 total cpu time : 12.0 secs av.it.: 4.7 thresh= 1.522E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.117E-07 iter # 4 total cpu time : 12.3 secs av.it.: 5.7 thresh= 3.343E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.666E-09 iter # 5 total cpu time : 12.5 secs av.it.: 5.6 thresh= 5.163E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.501E-10 iter # 6 total cpu time : 12.8 secs av.it.: 5.6 thresh= 1.225E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.883E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 13.1 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.262E-05 iter # 2 total cpu time : 13.3 secs av.it.: 5.7 thresh= 5.711E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.558E-05 iter # 3 total cpu time : 13.5 secs av.it.: 5.0 thresh= 5.965E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.597E-07 iter # 4 total cpu time : 13.8 secs av.it.: 5.4 thresh= 6.780E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.987E-09 iter # 5 total cpu time : 14.0 secs av.it.: 5.7 thresh= 4.457E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.539E-11 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 14.3 secs av.it.: 3.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.876E-07 iter # 2 total cpu time : 14.5 secs av.it.: 5.4 thresh= 6.983E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.225E-08 iter # 3 total cpu time : 14.7 secs av.it.: 4.8 thresh= 1.107E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.339E-10 iter # 4 total cpu time : 15.0 secs av.it.: 4.9 thresh= 3.056E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.374E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 24 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 0.750000000 -0.250000000 -0.750000000 3 -0.750000000 -0.250000000 -0.750000000 4 -0.750000000 -0.250000000 0.750000000 5 -0.750000000 0.250000000 -0.750000000 6 -0.250000000 0.750000000 -0.750000000 7 -0.750000000 0.750000000 -0.250000000 8 0.750000000 0.250000000 0.750000000 9 -0.750000000 0.250000000 0.750000000 10 0.750000000 0.250000000 -0.750000000 11 -0.750000000 0.750000000 0.250000000 12 -0.250000000 0.750000000 0.750000000 13 0.250000000 0.750000000 -0.750000000 14 -0.250000000 -0.750000000 -0.750000000 15 0.750000000 0.750000000 -0.250000000 16 0.750000000 -0.750000000 0.250000000 17 -0.750000000 -0.750000000 -0.250000000 18 0.250000000 -0.750000000 0.750000000 19 -0.750000000 -0.750000000 0.250000000 20 0.250000000 0.750000000 0.750000000 21 -0.250000000 -0.750000000 0.750000000 22 0.750000000 0.750000000 0.250000000 23 0.250000000 -0.750000000 -0.750000000 24 0.750000000 -0.750000000 -0.250000000 Diagonalizing the dynamical matrix q = ( 0.750000000 -0.250000000 0.750000000 ) ************************************************************************** freq ( 1) = 5.392336 [THz] = 179.868957 [cm-1] freq ( 2) = 6.727093 [THz] = 224.391665 [cm-1] freq ( 3) = 8.791383 [THz] = 293.248982 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1 - 1) = 179.9 [cm-1] --> A'' freq ( 2 - 2) = 224.4 [cm-1] --> A' freq ( 3 - 3) = 293.2 [cm-1] --> A' Calculation of q = 0.5000000 0.0000000 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 30 30 15 217 217 76 Max 31 31 16 218 218 77 Sum 121 121 61 869 869 307 Title: Phonon dispersions for Al 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: ./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 > 0.12Mb Estimated total allocated dynamical RAM > 0.47Mb The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/_ph0/aluminum.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 9.5 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 aluminum.save Phonon dispersions for Al 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 0.5000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 217 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: ./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 : 14.37s CPU 17.20s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 17.4 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.825E-04 iter # 2 total cpu time : 17.5 secs av.it.: 4.9 thresh= 2.414E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.048E-03 iter # 3 total cpu time : 17.6 secs av.it.: 4.1 thresh= 4.525E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.208E-08 iter # 4 total cpu time : 17.8 secs av.it.: 5.9 thresh= 2.051E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.527E-09 iter # 5 total cpu time : 17.9 secs av.it.: 5.4 thresh= 3.908E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.511E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 18.1 secs av.it.: 3.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.784E-07 iter # 2 total cpu time : 18.2 secs av.it.: 5.2 thresh= 4.224E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.286E-08 iter # 3 total cpu time : 18.3 secs av.it.: 5.0 thresh= 1.134E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.929E-10 iter # 4 total cpu time : 18.4 secs av.it.: 5.2 thresh= 1.389E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.413E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 18.6 secs av.it.: 3.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.011E-06 iter # 2 total cpu time : 18.7 secs av.it.: 5.4 thresh= 2.239E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.310E-07 iter # 3 total cpu time : 18.9 secs av.it.: 5.3 thresh= 5.753E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.653E-09 iter # 4 total cpu time : 19.0 secs av.it.: 5.2 thresh= 5.151E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.745E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 0.000000000 0.500000000 3 -0.500000000 0.000000000 -0.500000000 4 0.500000000 0.000000000 -0.500000000 5 0.000000000 0.500000000 -0.500000000 6 -0.500000000 0.500000000 0.000000000 7 0.000000000 0.500000000 0.500000000 8 0.000000000 -0.500000000 -0.500000000 9 0.500000000 0.500000000 0.000000000 10 0.500000000 -0.500000000 0.000000000 11 -0.500000000 -0.500000000 0.000000000 12 0.000000000 -0.500000000 0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.500000000 ) ************************************************************************** freq ( 1) = 4.864075 [THz] = 162.248094 [cm-1] freq ( 2) = 6.528731 [THz] = 217.775011 [cm-1] freq ( 3) = 8.467305 [THz] = 282.438904 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: freq ( 1 - 1) = 162.2 [cm-1] --> B_1 D_3 S_3 freq ( 2 - 2) = 217.8 [cm-1] --> B_2 D_4 S_4 freq ( 3 - 3) = 282.4 [cm-1] --> A_1 D_1 S_1 Calculation of q = 0.0000000 -1.0000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 30 15 216 216 82 Max 31 31 16 218 218 83 Sum 121 121 61 869 869 331 Title: Phonon dispersions for Al 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: ./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 > 0.12Mb Estimated total allocated dynamical RAM > 0.47Mb The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/_ph0/aluminum.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 10.4 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 aluminum.save Phonon dispersions for Al 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 -1.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 218 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: ./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 : 16.47s CPU 19.83s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 19.9 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.091E-05 iter # 2 total cpu time : 19.9 secs av.it.: 5.1 thresh= 7.804E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.345E-05 iter # 3 total cpu time : 20.0 secs av.it.: 4.9 thresh= 4.843E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.559E-09 iter # 4 total cpu time : 20.0 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 : 20.1 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.779E-07 iter # 2 total cpu time : 20.2 secs av.it.: 5.9 thresh= 5.271E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.926E-09 iter # 3 total cpu time : 20.4 secs av.it.: 5.5 thresh= 6.266E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.700E-10 iter # 4 total cpu time : 20.5 secs av.it.: 5.4 thresh= 1.923E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.519E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 -1.000000000 0.000000000 0.000000000 3 0.000000000 0.000000000 -1.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 6.062697 [THz] = 202.229809 [cm-1] freq ( 2) = 6.062697 [THz] = 202.229809 [cm-1] freq ( 3) = 9.881070 [THz] = 329.597010 [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 = -0.5000000 -1.0000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 30 15 216 216 82 Max 31 31 16 218 218 83 Sum 121 121 61 869 869 331 Title: Phonon dispersions for Al 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: ./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 > 0.12Mb Estimated total allocated dynamical RAM > 0.47Mb The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/_ph0/aluminum.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 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 aluminum.save Phonon dispersions for Al 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 -1.0000000 0.0000000 ) 8 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 218 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: ./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 : 17.98s CPU 21.66s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 21.7 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.363E-06 iter # 2 total cpu time : 21.8 secs av.it.: 5.5 thresh= 2.892E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.288E-06 iter # 3 total cpu time : 21.9 secs av.it.: 5.4 thresh= 1.135E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.421E-09 iter # 4 total cpu time : 21.9 secs av.it.: 5.3 thresh= 5.849E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.815E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 22.1 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.840E-06 iter # 2 total cpu time : 22.3 secs av.it.: 5.9 thresh= 2.200E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.031E-06 iter # 3 total cpu time : 22.4 secs av.it.: 5.8 thresh= 1.015E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.253E-10 iter # 4 total cpu time : 22.6 secs av.it.: 5.8 thresh= 3.042E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.860E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.000000000 1.000000000 0.500000000 3 0.000000000 -1.000000000 -0.500000000 4 0.500000000 1.000000000 0.000000000 5 -1.000000000 -0.500000000 0.000000000 6 0.000000000 -0.500000000 -1.000000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 6.453881 [THz] = 215.278296 [cm-1] freq ( 2) = 7.605739 [THz] = 253.700152 [cm-1] freq ( 3) = 7.605739 [THz] = 253.700152 [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) = 253.7 [cm-1] --> E X_5 W_3 init_run : 0.03s CPU 0.05s WALL ( 7 calls) electrons : 8.24s CPU 9.62s WALL ( 7 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 7 calls) potinit : 0.00s CPU 0.01s WALL ( 7 calls) Called by electrons: c_bands : 8.22s CPU 9.60s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.17s WALL ( 16173 calls) cegterg : 7.61s CPU 8.95s WALL ( 1847 calls) Called by sum_band: Called by *egterg: h_psi : 7.22s CPU 9.00s WALL ( 96516 calls) g_psi : 0.02s CPU 0.04s WALL ( 23871 calls) cdiaghg : 2.94s CPU 3.56s WALL ( 25637 calls) Called by h_psi: h_psi:pot : 7.05s CPU 8.82s WALL ( 96516 calls) h_psi:calbec : 0.67s CPU 0.79s WALL ( 96516 calls) vloc_psi : 5.99s CPU 7.47s WALL ( 96516 calls) add_vuspsi : 0.17s CPU 0.24s WALL ( 96516 calls) General routines calbec : 0.88s CPU 1.18s WALL ( 185641 calls) fft : 0.01s CPU 0.02s WALL ( 344 calls) ffts : 0.03s CPU 0.04s WALL ( 2839 calls) fftw : 6.53s CPU 7.90s WALL ( 573102 calls) davcio : 0.21s CPU 0.25s WALL ( 61636 calls) Parallel routines fft_scatter : 2.49s CPU 3.44s WALL ( 576285 calls) PHONON : 18.68s CPU 22.59s WALL INITIALIZATION: phq_setup : 0.02s CPU 0.03s WALL ( 8 calls) phq_init : 0.12s CPU 0.17s WALL ( 8 calls) phq_init : 0.12s CPU 0.17s WALL ( 8 calls) init_vloc : 0.00s CPU 0.00s WALL ( 8 calls) init_us_1 : 0.01s CPU 0.02s WALL ( 8 calls) DYNAMICAL MATRIX: dynmat0 : 0.07s CPU 0.12s WALL ( 8 calls) phqscf : 8.02s CPU 10.36s WALL ( 8 calls) dynmatrix : 0.01s CPU 0.02s WALL ( 8 calls) phqscf : 8.02s CPU 10.36s WALL ( 8 calls) solve_linter : 7.86s CPU 10.16s WALL ( 17 calls) drhodv : 0.13s CPU 0.15s WALL ( 17 calls) dynmat0 : 0.07s CPU 0.12s WALL ( 8 calls) dynmat_us : 0.06s CPU 0.11s WALL ( 8 calls) d2ionq : 0.00s CPU 0.00s WALL ( 8 calls) dynmat_us : 0.06s CPU 0.11s WALL ( 8 calls) phqscf : 8.02s CPU 10.36s WALL ( 8 calls) solve_linter : 7.86s CPU 10.16s WALL ( 17 calls) solve_linter : 7.86s CPU 10.16s WALL ( 17 calls) dvqpsi_us : 0.54s CPU 0.68s WALL ( 2736 calls) ortho : 0.16s CPU 0.20s WALL ( 12020 calls) cgsolve : 5.32s CPU 7.07s WALL ( 12020 calls) incdrhoscf : 0.57s CPU 0.71s WALL ( 12020 calls) vpsifft : 0.54s CPU 0.61s WALL ( 9284 calls) dv_of_drho : 0.01s CPU 0.03s WALL ( 98 calls) mix_pot : 0.01s CPU 0.01s WALL ( 74 calls) ef_shift : 0.00s CPU 0.00s WALL ( 4 calls) localdos : 0.00s CPU 0.00s WALL ( 1 calls) psymdvscf : 0.18s CPU 0.20s WALL ( 74 calls) dvqpsi_us : 0.54s CPU 0.68s WALL ( 2736 calls) dvqpsi_us_on : 0.04s CPU 0.07s WALL ( 2736 calls) cgsolve : 5.32s CPU 7.07s WALL ( 12020 calls) ch_psi : 4.62s CPU 6.18s WALL ( 69032 calls) ch_psi : 4.62s CPU 6.18s WALL ( 69032 calls) h_psi : 7.22s CPU 9.00s WALL ( 96516 calls) last : 0.74s CPU 1.02s WALL ( 69032 calls) h_psi : 7.22s CPU 9.00s WALL ( 96516 calls) add_vuspsi : 0.17s CPU 0.24s WALL ( 96516 calls) incdrhoscf : 0.57s CPU 0.71s WALL ( 12020 calls) General routines calbec : 0.88s CPU 1.18s WALL ( 185641 calls) fft : 0.01s CPU 0.02s WALL ( 344 calls) ffts : 0.03s CPU 0.04s WALL ( 2839 calls) fftw : 6.53s CPU 7.90s WALL ( 573102 calls) davcio : 0.21s CPU 0.25s WALL ( 61636 calls) write_rec : 0.12s CPU 0.14s WALL ( 91 calls) PHONON : 18.68s CPU 22.59s WALL This run was terminated on: 16:44:46 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=