Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:44:46 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 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/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 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 : 0.22s CPU 0.25s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -5.5145E-25 1.2539E-37 Pert. # 2: Fermi energy shift (Ry) = -5.3767E-24 1.0971E-37 Pert. # 3: Fermi energy shift (Ry) = 3.1019E-24 -4.3885E-37 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) = 2.2058E-24 1.2245E-40 Pert. # 2: Fermi energy shift (Ry) = -1.3786E-24 -1.2857E-39 Pert. # 3: Fermi energy shift (Ry) = -4.8942E-24 -2.4489E-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) = 1.9301E-24 5.8162E-40 Pert. # 2: Fermi energy shift (Ry) = 1.9301E-24 3.6734E-40 Pert. # 3: Fermi energy shift (Ry) = 1.7922E-24 5.5101E-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 0.0000000 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 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 = 13.3 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 0.0000000 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= 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 : 1.61s CPU 2.06s 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 : 2.2 secs av.it.: 5.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.508E+02 iter # 3 total cpu time : 2.3 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= 3.225E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.605E-09 iter # 5 total cpu time : 2.5 secs av.it.: 6.0 thresh= 4.006E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.573E-10 iter # 6 total cpu time : 2.5 secs av.it.: 4.6 thresh= 2.564E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.938E-09 iter # 7 total cpu time : 2.6 secs av.it.: 1.9 thresh= 6.276E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.814E-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 : 2.9 secs av.it.: 5.8 thresh= 1.938E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.112E-09 iter # 3 total cpu time : 3.1 secs av.it.: 5.6 thresh= 5.578E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.517E-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) = 2.295340 [THz] = 76.564292 [cm-1] freq ( 2) = 2.295340 [THz] = 76.564292 [cm-1] freq ( 3) = 4.003114 [THz] = 133.529518 [cm-1] ************************************************************************** Mode symmetry, C_4v (4mm) point group: freq ( 1 - 2) = 76.6 [cm-1] --> E G_5 D_5 freq ( 3 - 3) = 133.5 [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 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 2.6 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1776 ev Writing output data file 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 0.0000000 ) 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 : 3.52s CPU 4.48s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 4.6 secs av.it.: 3.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.373E-03 iter # 2 total cpu time : 4.6 secs av.it.: 4.5 thresh= 9.151E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.998E-01 iter # 3 total cpu time : 4.7 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.921E-08 iter # 4 total cpu time : 4.8 secs av.it.: 5.5 thresh= 2.433E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.233E-09 iter # 5 total cpu time : 4.9 secs av.it.: 5.0 thresh= 4.725E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.755E-10 iter # 6 total cpu time : 4.9 secs av.it.: 4.3 thresh= 1.325E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.299E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 5.1 secs av.it.: 3.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.925E-08 iter # 2 total cpu time : 5.3 secs av.it.: 6.0 thresh= 2.987E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.125E-09 iter # 3 total cpu time : 5.4 secs av.it.: 5.5 thresh= 5.590E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.745E-10 iter # 4 total cpu time : 5.6 secs av.it.: 5.3 thresh= 1.321E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.782E-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) = 4.200405 [THz] = 140.110420 [cm-1] freq ( 2) = 4.200405 [THz] = 140.110420 [cm-1] freq ( 3) = 6.477521 [THz] = 216.066843 [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 30 30 13 216 216 70 Max 31 31 14 218 218 71 Sum 121 121 55 869 869 283 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 4.0 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1776 ev Writing output data file 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 0.0000000 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= 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 : 5.50s CPU 6.98s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 7.1 secs av.it.: 3.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.116E-04 iter # 2 total cpu time : 7.1 secs av.it.: 4.9 thresh= 2.029E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.169E-03 iter # 3 total cpu time : 7.2 secs av.it.: 4.2 thresh= 3.419E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.795E-08 iter # 4 total cpu time : 7.3 secs av.it.: 5.6 thresh= 1.948E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.370E-09 iter # 5 total cpu time : 7.4 secs av.it.: 5.1 thresh= 3.701E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.803E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 7.6 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.058E-07 iter # 2 total cpu time : 7.8 secs av.it.: 6.0 thresh= 4.537E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.203E-09 iter # 3 total cpu time : 8.0 secs av.it.: 5.4 thresh= 5.660E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.160E-10 iter # 4 total cpu time : 8.1 secs av.it.: 5.4 thresh= 1.778E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.256E-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) = 5.476292 [THz] = 182.669434 [cm-1] freq ( 2) = 5.476292 [THz] = 182.669434 [cm-1] freq ( 3) = 8.602188 [THz] = 286.938116 [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 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 4.9 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 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 = ( 1.0000000 0.0000000 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 : 7.14s CPU 9.02s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 9.1 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.091E-05 iter # 2 total cpu time : 9.1 secs av.it.: 5.1 thresh= 7.804E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.345E-05 iter # 3 total cpu time : 9.2 secs av.it.: 4.9 thresh= 4.843E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.558E-09 iter # 4 total cpu time : 9.2 secs av.it.: 5.1 thresh= 6.752E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.522E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 9.4 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.777E-07 iter # 2 total cpu time : 9.5 secs av.it.: 5.9 thresh= 5.269E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.915E-09 iter # 3 total cpu time : 9.6 secs av.it.: 5.6 thresh= 6.257E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.696E-10 iter # 4 total cpu time : 9.7 secs av.it.: 5.4 thresh= 1.922E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.624E-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) = 6.062737 [THz] = 202.231147 [cm-1] freq ( 2) = 6.062737 [THz] = 202.231147 [cm-1] freq ( 3) = 9.881054 [THz] = 329.596486 [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 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= 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 = 13.3 total cpu time spent up to now is 7.0 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1776 ev Writing output data file 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 = ( 1.0000000 0.2500000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 218 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 : 9.57s CPU 12.02s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 12.2 secs av.it.: 3.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.672E-06 iter # 2 total cpu time : 12.3 secs av.it.: 5.6 thresh= 2.162E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.624E-07 iter # 3 total cpu time : 12.5 secs av.it.: 5.4 thresh= 9.286E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.646E-08 iter # 4 total cpu time : 12.6 secs av.it.: 5.4 thresh= 1.283E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.309E-10 iter # 5 total cpu time : 12.7 secs av.it.: 5.3 thresh= 2.512E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.983E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 12.9 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.976E-05 iter # 2 total cpu time : 13.0 secs av.it.: 5.2 thresh= 7.054E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.931E-05 iter # 3 total cpu time : 13.2 secs av.it.: 5.0 thresh= 4.394E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.531E-09 iter # 4 total cpu time : 13.3 secs av.it.: 5.2 thresh= 6.732E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.998E-11 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 13.5 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.954E-06 iter # 2 total cpu time : 13.6 secs av.it.: 5.3 thresh= 1.989E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.065E-07 iter # 3 total cpu time : 13.8 secs av.it.: 5.2 thresh= 4.544E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.498E-09 iter # 4 total cpu time : 13.9 secs av.it.: 5.1 thresh= 4.998E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.267E-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) = 6.481361 [THz] = 216.194946 [cm-1] freq ( 2) = 6.670018 [THz] = 222.487860 [cm-1] freq ( 3) = 8.841809 [THz] = 294.930986 [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 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 = 13.4 total cpu time spent up to now is 8.3 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 = ( 1.0000000 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= 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 : 12.00s CPU 15.13s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 15.2 secs av.it.: 3.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.362E-06 iter # 2 total cpu time : 15.3 secs av.it.: 5.5 thresh= 2.892E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.288E-06 iter # 3 total cpu time : 15.4 secs av.it.: 5.4 thresh= 1.135E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.422E-09 iter # 4 total cpu time : 15.4 secs av.it.: 5.3 thresh= 5.850E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.893E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 15.6 secs av.it.: 3.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.832E-06 iter # 2 total cpu time : 15.8 secs av.it.: 6.0 thresh= 2.198E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.025E-06 iter # 3 total cpu time : 16.0 secs av.it.: 5.7 thresh= 1.013E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.298E-10 iter # 4 total cpu time : 16.1 secs av.it.: 5.7 thresh= 3.049E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.381E-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) = 6.453937 [THz] = 215.280174 [cm-1] freq ( 2) = 7.608321 [THz] = 253.786285 [cm-1] freq ( 3) = 7.608321 [THz] = 253.786285 [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 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= 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 = 13.3 total cpu time spent up to now is 10.5 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 = ( 1.0000000 0.7500000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 218 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 : 14.82s CPU 18.55s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 18.7 secs av.it.: 3.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.672E-06 iter # 2 total cpu time : 18.9 secs av.it.: 5.6 thresh= 2.161E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.616E-07 iter # 3 total cpu time : 19.0 secs av.it.: 5.4 thresh= 9.282E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.647E-08 iter # 4 total cpu time : 19.2 secs av.it.: 5.4 thresh= 1.283E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.308E-10 iter # 5 total cpu time : 19.3 secs av.it.: 5.3 thresh= 2.512E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.030E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 19.5 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.954E-06 iter # 2 total cpu time : 19.6 secs av.it.: 5.3 thresh= 1.989E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.065E-07 iter # 3 total cpu time : 19.8 secs av.it.: 5.2 thresh= 4.545E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.498E-09 iter # 4 total cpu time : 19.9 secs av.it.: 5.2 thresh= 4.998E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.271E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 20.1 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.976E-05 iter # 2 total cpu time : 20.3 secs av.it.: 5.2 thresh= 7.054E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.931E-05 iter # 3 total cpu time : 20.4 secs av.it.: 5.0 thresh= 4.394E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.530E-09 iter # 4 total cpu time : 20.6 secs av.it.: 5.2 thresh= 6.731E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.991E-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) = 6.481356 [THz] = 216.194754 [cm-1] freq ( 2) = 6.669994 [THz] = 222.487064 [cm-1] freq ( 3) = 8.841737 [THz] = 294.928605 [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 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 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 = ( 1.0000000 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 : 17.21s CPU 21.53s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 21.6 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.091E-05 iter # 2 total cpu time : 21.6 secs av.it.: 5.1 thresh= 7.804E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.345E-05 iter # 3 total cpu time : 21.7 secs av.it.: 4.9 thresh= 4.843E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.559E-09 iter # 4 total cpu time : 21.8 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 : 21.9 secs av.it.: 3.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.776E-07 iter # 2 total cpu time : 22.0 secs av.it.: 5.9 thresh= 5.268E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.909E-09 iter # 3 total cpu time : 22.1 secs av.it.: 5.6 thresh= 6.252E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.693E-10 iter # 4 total cpu time : 22.3 secs av.it.: 5.4 thresh= 1.922E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.664E-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) = 6.062706 [THz] = 202.230114 [cm-1] freq ( 2) = 6.062706 [THz] = 202.230114 [cm-1] freq ( 3) = 9.881061 [THz] = 329.596719 [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 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= 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 13.9 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 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 0.7500000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 218 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 : 19.86s CPU 24.73s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 24.9 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.094E-05 iter # 2 total cpu time : 25.0 secs av.it.: 5.5 thresh= 4.576E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.968E-06 iter # 3 total cpu time : 25.2 secs av.it.: 5.3 thresh= 2.229E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.982E-09 iter # 4 total cpu time : 25.4 secs av.it.: 5.7 thresh= 7.058E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.547E-10 iter # 5 total cpu time : 25.5 secs av.it.: 5.5 thresh= 2.747E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.312E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 25.7 secs av.it.: 3.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.187E-07 iter # 2 total cpu time : 25.8 secs av.it.: 5.4 thresh= 7.866E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.231E-08 iter # 3 total cpu time : 26.0 secs av.it.: 4.7 thresh= 1.109E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.092E-09 iter # 4 total cpu time : 26.1 secs av.it.: 4.9 thresh= 3.304E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.088E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 26.3 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.224E-05 iter # 2 total cpu time : 26.4 secs av.it.: 5.4 thresh= 5.678E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.716E-06 iter # 3 total cpu time : 26.6 secs av.it.: 5.1 thresh= 2.952E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.071E-09 iter # 4 total cpu time : 26.7 secs av.it.: 5.3 thresh= 6.381E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.030E-11 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.750000000 0.750000000 0.000000000 2 -0.750000000 -0.750000000 0.000000000 3 -0.750000000 0.750000000 0.000000000 4 0.750000000 -0.750000000 0.000000000 5 0.000000000 -0.750000000 -0.750000000 6 -0.750000000 0.000000000 -0.750000000 7 0.750000000 0.000000000 -0.750000000 8 -0.750000000 0.000000000 0.750000000 9 0.750000000 0.000000000 0.750000000 10 0.000000000 -0.750000000 0.750000000 11 0.000000000 0.750000000 -0.750000000 12 0.000000000 0.750000000 0.750000000 Diagonalizing the dynamical matrix q = ( 0.750000000 0.750000000 0.000000000 ) ************************************************************************** freq ( 1) = 5.871361 [THz] = 195.847507 [cm-1] freq ( 2) = 7.858271 [THz] = 262.123697 [cm-1] freq ( 3) = 8.953420 [THz] = 298.653933 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: freq ( 1 - 1) = 195.8 [cm-1] --> B_1 D_3 S_3 freq ( 2 - 2) = 262.1 [cm-1] --> A_1 D_1 S_1 freq ( 3 - 3) = 298.7 [cm-1] --> B_2 D_4 S_4 Calculation of q = 0.5000000 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 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 = 13.6 total cpu time spent up to now is 16.3 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 = ( 0.5000000 0.5000000 0.0000000 ) 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 : 23.46s CPU 29.20s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 29.4 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.825E-04 iter # 2 total cpu time : 29.5 secs av.it.: 4.9 thresh= 2.414E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.048E-03 iter # 3 total cpu time : 29.6 secs av.it.: 4.1 thresh= 4.525E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.209E-08 iter # 4 total cpu time : 29.8 secs av.it.: 5.9 thresh= 2.052E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.526E-09 iter # 5 total cpu time : 29.9 secs av.it.: 5.4 thresh= 3.906E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.514E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 30.1 secs av.it.: 3.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.785E-07 iter # 2 total cpu time : 30.2 secs av.it.: 5.3 thresh= 4.225E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.287E-08 iter # 3 total cpu time : 30.4 secs av.it.: 5.0 thresh= 1.134E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.929E-10 iter # 4 total cpu time : 30.5 secs av.it.: 5.2 thresh= 1.389E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.412E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 30.7 secs av.it.: 3.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.011E-06 iter # 2 total cpu time : 30.8 secs av.it.: 5.4 thresh= 2.239E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.309E-07 iter # 3 total cpu time : 31.0 secs av.it.: 5.3 thresh= 5.752E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.653E-09 iter # 4 total cpu time : 31.1 secs av.it.: 5.2 thresh= 5.151E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.754E-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 0.500000000 0.000000000 2 -0.500000000 -0.500000000 0.000000000 3 -0.500000000 0.500000000 0.000000000 4 0.500000000 -0.500000000 0.000000000 5 0.000000000 -0.500000000 -0.500000000 6 -0.500000000 0.000000000 -0.500000000 7 0.500000000 0.000000000 -0.500000000 8 -0.500000000 0.000000000 0.500000000 9 0.500000000 0.000000000 0.500000000 10 0.000000000 -0.500000000 0.500000000 11 0.000000000 0.500000000 -0.500000000 12 0.000000000 0.500000000 0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.500000000 0.000000000 ) ************************************************************************** freq ( 1) = 4.864076 [THz] = 162.248119 [cm-1] freq ( 2) = 6.528746 [THz] = 217.775537 [cm-1] freq ( 3) = 8.467287 [THz] = 282.438288 [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 = 0.2500000 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 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= 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 18.6 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 = ( 0.2500000 0.2500000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 218 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 : 27.02s CPU 33.55s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 33.7 secs av.it.: 4.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.456E-02 iter # 2 total cpu time : 33.9 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.610E+00 iter # 3 total cpu time : 34.0 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.327E-06 iter # 4 total cpu time : 34.1 secs av.it.: 4.1 thresh= 2.308E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.709E-09 iter # 5 total cpu time : 34.3 secs av.it.: 5.1 thresh= 5.205E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.675E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 34.4 secs av.it.: 3.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.126E-07 iter # 2 total cpu time : 34.6 secs av.it.: 4.9 thresh= 3.355E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.186E-08 iter # 3 total cpu time : 34.7 secs av.it.: 4.6 thresh= 1.089E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.339E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 34.9 secs av.it.: 3.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.245E-07 iter # 2 total cpu time : 35.0 secs av.it.: 5.5 thresh= 5.696E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.208E-08 iter # 3 total cpu time : 35.1 secs av.it.: 4.8 thresh= 1.099E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.403E-10 iter # 4 total cpu time : 35.3 secs av.it.: 4.8 thresh= 2.721E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.037E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.250000000 0.250000000 0.000000000 2 -0.250000000 -0.250000000 0.000000000 3 -0.250000000 0.250000000 0.000000000 4 0.250000000 -0.250000000 0.000000000 5 0.000000000 -0.250000000 -0.250000000 6 -0.250000000 0.000000000 -0.250000000 7 0.250000000 0.000000000 -0.250000000 8 -0.250000000 0.000000000 0.250000000 9 0.250000000 0.000000000 0.250000000 10 0.000000000 -0.250000000 0.250000000 11 0.000000000 0.250000000 -0.250000000 12 0.000000000 0.250000000 0.250000000 Diagonalizing the dynamical matrix q = ( 0.250000000 0.250000000 0.000000000 ) ************************************************************************** freq ( 1) = 3.022788 [THz] = 100.829351 [cm-1] freq ( 2) = 3.330044 [THz] = 111.078304 [cm-1] freq ( 3) = 5.522415 [THz] = 184.207921 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: freq ( 1 - 1) = 100.8 [cm-1] --> B_1 D_3 S_3 freq ( 2 - 2) = 111.1 [cm-1] --> B_2 D_4 S_4 freq ( 3 - 3) = 184.2 [cm-1] --> A_1 D_1 S_1 Calculation of q = 0.0000000 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 30 30 10 216 216 45 Max 31 31 11 218 218 46 Sum 121 121 43 869 869 181 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= 29 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500 k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0312500 k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 7) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0937500 k( 8) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0937500 k( 9) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0937500 k( 10) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0937500 k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0937500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0468750 k( 13) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0234375 k( 14) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0937500 k( 15) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0937500 k( 16) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0937500 k( 17) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0468750 k( 18) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0234375 k( 19) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0937500 k( 20) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0468750 k( 21) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0117188 k( 22) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0937500 k( 23) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.1875000 k( 24) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0937500 k( 25) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0937500 k( 26) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 27) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0937500 k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0468750 k( 29) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0234375 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 = 13.6 total cpu time spent up to now is 19.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1905 21.1791 21.1791 21.1791 22.5559 22.5559 k =-0.1250 0.1250-0.1250 ( 107 PWs) bands (ev): -2.7432 16.7424 20.1788 20.1788 23.2673 24.1714 k =-0.2500 0.2500-0.2500 ( 104 PWs) bands (ev): -1.4192 11.7921 19.3971 19.3971 22.9597 23.3426 k =-0.3750 0.3750-0.3750 ( 99 PWs) bands (ev): 0.7472 7.4148 19.3063 19.3063 21.3010 21.3010 k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8201 19.8996 19.8996 19.9675 19.9675 k = 0.0000 0.2500 0.0000 ( 109 PWs) bands (ev): -2.5963 18.3809 18.3809 18.5807 21.4898 23.2598 k =-0.1250 0.3750-0.1250 ( 105 PWs) bands (ev): -1.5646 13.6745 17.3092 18.8466 20.1249 22.7024 k =-0.2500 0.5000-0.2500 ( 100 PWs) bands (ev): 0.3184 9.1428 16.9626 17.6720 18.7359 24.8907 k = 0.6250-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0030 5.2356 16.0319 17.3393 19.1716 23.3119 k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0232 6.4566 15.1468 18.4483 20.3702 22.4444 k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev): -0.4008 10.5631 15.0570 20.2786 22.2917 22.3016 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0061 14.8067 16.1745 22.3349 22.5311 23.9983 k = 0.0000 0.5000 0.0000 ( 101 PWs) bands (ev): -0.8352 15.7883 15.9791 15.9791 16.6948 19.6305 k =-0.1250 0.6250-0.1250 ( 102 PWs) bands (ev): 0.7484 11.5552 13.9819 15.3797 16.8431 20.9945 k = 0.7500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1397 7.5222 12.0332 15.5077 17.2170 24.6967 k = 0.6250-0.1250 0.6250 ( 101 PWs) bands (ev): 4.1106 6.2837 10.9030 16.3666 18.2368 26.3744 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4600 9.5229 11.1704 17.9584 19.9899 25.7819 k = 0.0000 0.7500 0.0000 ( 104 PWs) bands (ev): 2.0191 10.9279 14.0595 14.5356 14.5356 18.2072 k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0824 8.6644 10.5465 14.4188 15.7415 20.0602 k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3730 6.8679 7.9529 15.0260 16.6758 24.2856 k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev): 5.3322 6.6439 13.4761 14.0562 14.0562 17.6954 k =-0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2570 12.1642 13.7101 17.2559 20.6545 22.4777 k = 0.6250-0.3750 0.8750 ( 103 PWs) bands (ev): 1.8823 8.4268 12.9754 15.1041 21.3116 23.4584 k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6528 4.9627 13.3015 13.9658 21.8092 22.3648 k = 0.7500-0.2500 1.0000 ( 102 PWs) bands (ev): 2.5825 10.5748 11.2912 12.4298 19.1119 21.2514 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1677 7.3413 9.7861 12.0722 20.3586 24.5659 k = 0.5000 0.0000 0.7500 ( 108 PWs) bands (ev): 4.2439 7.9410 9.5098 13.1695 21.6037 24.9640 k =-0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8512 7.2029 10.0444 11.7573 18.5864 20.8033 k =-0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4162 7.4162 8.3730 9.6362 24.4638 24.4638 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 0.0000000 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 : 28.56s CPU 35.61s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -1.3442E-24 8.1501E-37 Pert. # 2: Fermi energy shift (Ry) = 4.4806E-25 -1.2539E-36 Pert. # 3: Fermi energy shift (Ry) = 2.7831E-24 -1.8808E-37 iter # 1 total cpu time : 35.7 secs av.it.: 3.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.256E-08 Pert. # 1: Fermi energy shift (Ry) = 1.9301E-24 -2.4489E-40 Pert. # 2: Fermi energy shift (Ry) = 3.9980E-24 -9.7958E-40 Pert. # 3: Fermi energy shift (Ry) = -2.1024E-24 -3.6734E-40 iter # 2 total cpu time : 35.8 secs av.it.: 5.6 thresh= 1.121E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.314E-09 Pert. # 1: Fermi energy shift (Ry) = -2.5505E-24 -7.3468E-40 Pert. # 2: Fermi energy shift (Ry) = -2.8951E-24 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 7.9271E-25 -1.2245E-39 iter # 3 total cpu time : 35.9 secs av.it.: 5.3 thresh= 3.625E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.554E-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) = 0.172187 [THz] = 5.743551 [cm-1] freq ( 2) = 0.172187 [THz] = 5.743551 [cm-1] freq ( 3) = 0.172187 [THz] = 5.743551 [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 = 0.1250000 0.1250000 0.1250000 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 = 13.8 total cpu time spent up to now is 20.8 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 = ( 0.1250000 0.1250000 0.1250000 ) 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 : 30.34s CPU 37.74s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 37.9 secs av.it.: 4.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.595E+00 iter # 2 total cpu time : 38.0 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E+03 iter # 3 total cpu time : 38.1 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.908E-03 iter # 4 total cpu time : 38.1 secs av.it.: 1.9 thresh= 9.954E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.005E-08 iter # 5 total cpu time : 38.3 secs av.it.: 5.8 thresh= 2.451E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.678E-06 iter # 6 total cpu time : 38.3 secs av.it.: 1.8 thresh= 1.296E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.152E-08 iter # 7 total cpu time : 38.4 secs av.it.: 3.8 thresh= 2.038E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.477E-09 iter # 8 total cpu time : 38.5 secs av.it.: 3.2 thresh= 4.977E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.790E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 38.7 secs av.it.: 3.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.964E-08 iter # 2 total cpu time : 38.9 secs av.it.: 5.9 thresh= 1.722E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.002E-09 iter # 3 total cpu time : 39.1 secs av.it.: 5.7 thresh= 5.479E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.852E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 8 List of q in the star: 1 0.125000000 0.125000000 0.125000000 2 -0.125000000 0.125000000 -0.125000000 3 0.125000000 -0.125000000 -0.125000000 4 0.125000000 -0.125000000 0.125000000 5 -0.125000000 0.125000000 0.125000000 6 -0.125000000 -0.125000000 -0.125000000 7 -0.125000000 -0.125000000 0.125000000 8 0.125000000 0.125000000 -0.125000000 Diagonalizing the dynamical matrix q = ( 0.125000000 0.125000000 0.125000000 ) ************************************************************************** freq ( 1) = 1.899650 [THz] = 63.365514 [cm-1] freq ( 2) = 1.899650 [THz] = 63.365514 [cm-1] freq ( 3) = 3.437348 [THz] = 114.657580 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: freq ( 1 - 2) = 63.4 [cm-1] --> E L_3 freq ( 3 - 3) = 114.7 [cm-1] --> A_1 L_1 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 = 13.8 total cpu time spent up to now is 22.6 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 = ( 0.2500000 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 : 33.01s CPU 40.95s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 41.1 secs av.it.: 4.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.094E-02 iter # 2 total cpu time : 41.2 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.107E-01 iter # 3 total cpu time : 41.3 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.175E-07 iter # 4 total cpu time : 41.4 secs av.it.: 5.2 thresh= 7.194E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.409E-09 iter # 5 total cpu time : 41.5 secs av.it.: 5.5 thresh= 4.908E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.852E-09 iter # 6 total cpu time : 41.6 secs av.it.: 3.9 thresh= 6.965E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.639E-09 iter # 7 total cpu time : 41.6 secs av.it.: 4.1 thresh= 7.509E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.924E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 41.9 secs av.it.: 3.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.277E-08 iter # 2 total cpu time : 42.1 secs av.it.: 6.0 thresh= 1.810E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.070E-09 iter # 3 total cpu time : 42.4 secs av.it.: 5.7 thresh= 5.541E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.014E-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) = 3.512898 [THz] = 117.177649 [cm-1] freq ( 2) = 3.512898 [THz] = 117.177649 [cm-1] freq ( 3) = 6.337256 [THz] = 211.388107 [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 = 0.3750000 0.3750000 0.3750000 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 70 Max 31 31 14 218 218 71 Sum 121 121 55 869 869 283 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 24.8 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 = ( 0.3750000 0.3750000 0.3750000 ) 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 : 35.71s CPU 44.59s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 44.7 secs av.it.: 4.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.339E-03 iter # 2 total cpu time : 44.8 secs av.it.: 5.2 thresh= 3.660E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.044E-03 iter # 3 total cpu time : 44.9 secs av.it.: 4.0 thresh= 9.510E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.139E-06 iter # 4 total cpu time : 45.0 secs av.it.: 5.6 thresh= 1.067E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.577E-09 iter # 5 total cpu time : 45.1 secs av.it.: 5.4 thresh= 9.261E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.459E-10 iter # 6 total cpu time : 45.2 secs av.it.: 5.4 thresh= 1.568E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.145E-10 iter # 7 total cpu time : 45.3 secs av.it.: 4.2 thresh= 1.070E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.099E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 45.5 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.500E-08 iter # 2 total cpu time : 45.8 secs av.it.: 6.0 thresh= 1.871E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.127E-09 iter # 3 total cpu time : 46.0 secs av.it.: 5.7 thresh= 5.592E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.590E-11 End of self-consistent calculation Convergence has been achieved Number of q in the star = 8 List of q in the star: 1 0.375000000 0.375000000 0.375000000 2 -0.375000000 0.375000000 -0.375000000 3 0.375000000 -0.375000000 -0.375000000 4 0.375000000 -0.375000000 0.375000000 5 -0.375000000 0.375000000 0.375000000 6 -0.375000000 -0.375000000 -0.375000000 7 -0.375000000 -0.375000000 0.375000000 8 0.375000000 0.375000000 -0.375000000 Diagonalizing the dynamical matrix q = ( 0.375000000 0.375000000 0.375000000 ) ************************************************************************** freq ( 1) = 4.374772 [THz] = 145.926672 [cm-1] freq ( 2) = 4.374772 [THz] = 145.926672 [cm-1] freq ( 3) = 8.491881 [THz] = 283.258654 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: freq ( 1 - 2) = 145.9 [cm-1] --> E L_3 freq ( 3 - 3) = 283.3 [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 15 217 217 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= 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 = 13.7 total cpu time spent up to now is 25.9 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 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 ( 217 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 : 37.66s CPU 47.05s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 47.1 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.394E-04 iter # 2 total cpu time : 47.2 secs av.it.: 5.5 thresh= 1.547E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.812E-04 iter # 3 total cpu time : 47.2 secs av.it.: 5.0 thresh= 1.677E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.321E-09 iter # 4 total cpu time : 47.3 secs av.it.: 5.5 thresh= 7.950E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.939E-10 iter # 5 total cpu time : 47.4 secs av.it.: 5.1 thresh= 1.714E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.712E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 47.5 secs av.it.: 3.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.602E-08 iter # 2 total cpu time : 47.6 secs av.it.: 5.9 thresh= 1.898E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.166E-09 iter # 3 total cpu time : 47.8 secs av.it.: 5.7 thresh= 5.626E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.784E-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) = 4.438902 [THz] = 148.065820 [cm-1] freq ( 2) = 4.438902 [THz] = 148.065820 [cm-1] freq ( 3) = 9.422550 [THz] = 314.302429 [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' init_run : 0.08s CPU 0.13s WALL ( 16 calls) electrons : 17.41s CPU 21.33s WALL ( 16 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 16 calls) potinit : 0.01s CPU 0.03s WALL ( 16 calls) Called by electrons: c_bands : 17.38s CPU 21.29s WALL ( 16 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.35s WALL ( 31031 calls) cegterg : 16.26s CPU 19.81s WALL ( 3694 calls) Called by sum_band: Called by *egterg: h_psi : 14.61s CPU 18.84s WALL ( 183475 calls) g_psi : 0.04s CPU 0.09s WALL ( 47583 calls) cdiaghg : 6.56s CPU 7.87s WALL ( 51112 calls) Called by h_psi: h_psi:pot : 14.32s CPU 18.48s WALL ( 183475 calls) h_psi:calbec : 1.20s CPU 1.76s WALL ( 183475 calls) vloc_psi : 12.22s CPU 15.60s WALL ( 183475 calls) add_vuspsi : 0.40s CPU 0.50s WALL ( 183475 calls) General routines calbec : 1.80s CPU 2.57s WALL ( 351978 calls) fft : 0.04s CPU 0.04s WALL ( 731 calls) ffts : 0.09s CPU 0.11s WALL ( 5639 calls) fftw : 12.81s CPU 16.54s WALL ( 1104740 calls) davcio : 0.40s CPU 0.50s WALL ( 117832 calls) Parallel routines fft_scatter : 5.40s CPU 7.68s WALL ( 1111110 calls) PHONON : 38.21s CPU 47.77s WALL INITIALIZATION: phq_setup : 0.06s CPU 0.06s WALL ( 17 calls) phq_init : 0.24s CPU 0.30s WALL ( 17 calls) phq_init : 0.24s CPU 0.30s WALL ( 17 calls) init_vloc : 0.00s CPU 0.00s WALL ( 17 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 17 calls) DYNAMICAL MATRIX: dynmat0 : 0.15s CPU 0.19s WALL ( 17 calls) phqscf : 15.56s CPU 20.94s WALL ( 17 calls) dynmatrix : 0.03s CPU 0.05s WALL ( 17 calls) phqscf : 15.56s CPU 20.94s WALL ( 17 calls) solve_linter : 15.21s CPU 20.48s WALL ( 37 calls) drhodv : 0.28s CPU 0.36s WALL ( 37 calls) dynmat0 : 0.15s CPU 0.19s WALL ( 17 calls) dynmat_us : 0.14s CPU 0.16s WALL ( 17 calls) d2ionq : 0.00s CPU 0.00s WALL ( 17 calls) dynmat_us : 0.14s CPU 0.16s WALL ( 17 calls) phqscf : 15.56s CPU 20.94s WALL ( 17 calls) solve_linter : 15.21s CPU 20.48s WALL ( 37 calls) solve_linter : 15.21s CPU 20.48s WALL ( 37 calls) dvqpsi_us : 1.08s CPU 1.40s WALL ( 5424 calls) ortho : 0.28s CPU 0.41s WALL ( 22993 calls) cgsolve : 10.40s CPU 14.16s WALL ( 22993 calls) incdrhoscf : 1.08s CPU 1.49s WALL ( 22993 calls) vpsifft : 0.84s CPU 1.19s WALL ( 17569 calls) dv_of_drho : 0.04s CPU 0.04s WALL ( 209 calls) mix_pot : 0.01s CPU 0.03s WALL ( 162 calls) ef_shift : 0.00s CPU 0.00s WALL ( 8 calls) localdos : 0.01s CPU 0.00s WALL ( 2 calls) psymdvscf : 0.42s CPU 0.44s WALL ( 162 calls) dvqpsi_us : 1.08s CPU 1.40s WALL ( 5424 calls) dvqpsi_us_on : 0.12s CPU 0.14s WALL ( 5424 calls) cgsolve : 10.40s CPU 14.16s WALL ( 22993 calls) ch_psi : 9.22s CPU 12.47s WALL ( 128669 calls) ch_psi : 9.22s CPU 12.47s WALL ( 128669 calls) h_psi : 14.61s CPU 18.84s WALL ( 183475 calls) last : 1.35s CPU 2.11s WALL ( 128669 calls) h_psi : 14.61s CPU 18.84s WALL ( 183475 calls) add_vuspsi : 0.40s CPU 0.50s WALL ( 183475 calls) incdrhoscf : 1.08s CPU 1.49s WALL ( 22993 calls) General routines calbec : 1.80s CPU 2.57s WALL ( 351978 calls) fft : 0.04s CPU 0.04s WALL ( 731 calls) ffts : 0.09s CPU 0.11s WALL ( 5639 calls) fftw : 12.81s CPU 16.54s WALL ( 1104740 calls) davcio : 0.40s CPU 0.50s WALL ( 117832 calls) write_rec : 0.22s CPU 0.33s WALL ( 199 calls) PHONON : 38.21s CPU 47.77s WALL This run was terminated on: 16:45:34 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=