Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 10:43: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Reading data from directory: /home/pietro/espresso-svn/tempdir/aluminum.save Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 30 10 216 216 45 Max 31 31 11 218 218 46 Sum 121 121 43 869 869 181 Dynamical matrices for ( 4, 4, 4) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 Electron-phonon coefficients for Al bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 217 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 29 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: ./Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, O_h (m-3m) point group: Atomic displacements: There are 1 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 0.7000 PHONON : 0.17s CPU 0.19s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 5.5145E-25 -2.5077E-37 Pert. # 2: Fermi energy shift (Ry) = -2.3437E-24 3.6048E-37 Pert. # 3: Fermi energy shift (Ry) = -1.3097E-24 3.1347E-38 iter # 1 total cpu time : 0.3 secs av.it.: 3.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.257E-08 Pert. # 1: Fermi energy shift (Ry) = -3.3087E-24 1.3469E-39 Pert. # 2: Fermi energy shift (Ry) = -2.7573E-25 6.7346E-40 Pert. # 3: Fermi energy shift (Ry) = 3.2398E-24 6.1224E-40 iter # 2 total cpu time : 0.4 secs av.it.: 5.5 thresh= 1.121E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.314E-09 Pert. # 1: Fermi energy shift (Ry) = -1.3786E-24 -1.6224E-39 Pert. # 2: Fermi energy shift (Ry) = 6.8932E-25 1.1020E-39 Pert. # 3: Fermi energy shift (Ry) = 2.0680E-25 -4.2857E-40 iter # 3 total cpu time : 0.5 secs av.it.: 5.3 thresh= 3.625E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.570E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.173268 [THz] = 5.779601 [cm-1] freq ( 2) = 0.173268 [THz] = 5.779601 [cm-1] freq ( 3) = 0.173268 [THz] = 5.779601 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1 - 3) = 5.8 [cm-1] --> T_1u G_15 G_4- I electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321793 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV lambda( 1)= 0.0000 gamma= 0.02 GHz lambda( 2)= 0.0000 gamma= 0.03 GHz lambda( 3)= 0.0000 gamma= 0.03 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV lambda( 1)= 0.0000 gamma= 0.08 GHz lambda( 2)= 0.0000 gamma= 0.09 GHz lambda( 3)= 0.0000 gamma= 0.09 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV lambda( 1)= 0.0000 gamma= 0.16 GHz lambda( 2)= 0.0000 gamma= 0.18 GHz lambda( 3)= 0.0000 gamma= 0.18 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV lambda( 1)= 0.0000 gamma= 0.25 GHz lambda( 2)= 0.0000 gamma= 0.27 GHz lambda( 3)= 0.0000 gamma= 0.27 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299955 eV lambda( 1)= 0.0000 gamma= 0.35 GHz lambda( 2)= 0.0000 gamma= 0.38 GHz lambda( 3)= 0.0000 gamma= 0.38 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV lambda( 1)= 0.0000 gamma= 0.48 GHz lambda( 2)= 0.0000 gamma= 0.50 GHz lambda( 3)= 0.0000 gamma= 0.50 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV lambda( 1)= 0.0000 gamma= 0.61 GHz lambda( 2)= 0.0000 gamma= 0.63 GHz lambda( 3)= 0.0000 gamma= 0.64 GHz Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 30 13 216 216 64 Max 31 31 14 218 218 65 Sum 121 121 55 869 869 259 Title: Electron-phonon coefficients 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.q_2/aluminum.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.7 total cpu time spent up to now is 1.2 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1776 ev Writing output data file aluminum.save Electron-phonon coefficients 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 : 3.67s CPU 3.94s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 4.0 secs av.it.: 4.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.094E-02 iter # 2 total cpu time : 4.1 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.107E-01 iter # 3 total cpu time : 4.2 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.162E-07 iter # 4 total cpu time : 4.3 secs av.it.: 5.2 thresh= 7.185E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.353E-09 iter # 5 total cpu time : 4.4 secs av.it.: 5.4 thresh= 4.851E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.600E-10 iter # 6 total cpu time : 4.5 secs av.it.: 5.2 thresh= 1.265E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.187E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 4.7 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.275E-08 iter # 2 total cpu time : 4.9 secs av.it.: 6.0 thresh= 1.810E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.070E-09 iter # 3 total cpu time : 5.1 secs av.it.: 5.7 thresh= 5.541E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.011E-11 End of self-consistent calculation Convergence has been achieved Number of q in the star = 8 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 -0.250000000 -0.250000000 3 0.250000000 -0.250000000 0.250000000 4 0.250000000 0.250000000 0.250000000 5 -0.250000000 -0.250000000 -0.250000000 6 -0.250000000 -0.250000000 0.250000000 7 -0.250000000 0.250000000 0.250000000 8 0.250000000 0.250000000 -0.250000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** freq ( 1) = 3.512771 [THz] = 117.173427 [cm-1] freq ( 2) = 3.512771 [THz] = 117.173427 [cm-1] freq ( 3) = 6.338040 [THz] = 211.414258 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: freq ( 1 - 2) = 117.2 [cm-1] --> E L_3 freq ( 3 - 3) = 211.4 [cm-1] --> A_1 L_1 electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321793 eV lambda( 1)= 0.0023 gamma= 0.04 GHz lambda( 2)= 0.0023 gamma= 0.04 GHz lambda( 3)= 0.0285 gamma= 1.47 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV lambda( 1)= 0.0204 gamma= 0.45 GHz lambda( 2)= 0.0207 gamma= 0.46 GHz lambda( 3)= 0.2321 gamma= 16.75 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV lambda( 1)= 0.0250 gamma= 0.63 GHz lambda( 2)= 0.0251 gamma= 0.63 GHz lambda( 3)= 0.2280 gamma= 18.57 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV lambda( 1)= 0.0283 gamma= 0.75 GHz lambda( 2)= 0.0282 gamma= 0.75 GHz lambda( 3)= 0.2027 gamma= 17.50 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV lambda( 1)= 0.0323 gamma= 0.89 GHz lambda( 2)= 0.0322 gamma= 0.88 GHz lambda( 3)= 0.1880 gamma= 16.81 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV lambda( 1)= 0.0366 gamma= 1.03 GHz lambda( 2)= 0.0365 gamma= 1.03 GHz lambda( 3)= 0.1841 gamma= 16.92 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV lambda( 1)= 0.0408 gamma= 1.18 GHz lambda( 2)= 0.0408 gamma= 1.18 GHz lambda( 3)= 0.1873 gamma= 17.64 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299955 eV lambda( 1)= 0.0448 gamma= 1.33 GHz lambda( 2)= 0.0449 gamma= 1.33 GHz lambda( 3)= 0.1946 gamma= 18.72 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV lambda( 1)= 0.0485 gamma= 1.46 GHz lambda( 2)= 0.0485 gamma= 1.46 GHz lambda( 3)= 0.2039 gamma= 19.97 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV lambda( 1)= 0.0517 gamma= 1.58 GHz lambda( 2)= 0.0516 gamma= 1.57 GHz lambda( 3)= 0.2137 gamma= 21.23 GHz 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 Calculation of q = 0.5000000 -0.5000000 0.5000000 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 30 15 216 216 82 Max 31 31 16 218 218 83 Sum 121 121 61 869 869 331 Title: Electron-phonon coefficients 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.q_3/aluminum.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.8 total cpu time spent up to now is 2.3 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 Electron-phonon coefficients for Al bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 13 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 218 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 130 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: ./Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, D_3d (-3m) point group: Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u L_2' To be done Representation 2 2 modes -E_u L_3' To be done Alpha used in Ewald sum = 0.7000 PHONON : 7.08s CPU 7.74s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 7.8 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.394E-04 iter # 2 total cpu time : 7.9 secs av.it.: 5.5 thresh= 1.547E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.813E-04 iter # 3 total cpu time : 7.9 secs av.it.: 5.0 thresh= 1.677E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.318E-09 iter # 4 total cpu time : 8.0 secs av.it.: 5.5 thresh= 7.949E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.940E-10 iter # 5 total cpu time : 8.0 secs av.it.: 5.1 thresh= 1.715E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.672E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 8.2 secs av.it.: 3.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.601E-08 iter # 2 total cpu time : 8.3 secs av.it.: 5.9 thresh= 1.898E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.165E-09 iter # 3 total cpu time : 8.4 secs av.it.: 5.5 thresh= 5.626E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.781E-11 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 0.500000000 0.500000000 0.500000000 3 -0.500000000 0.500000000 0.500000000 4 0.500000000 0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 0.500000000 ) ************************************************************************** freq ( 1) = 4.438882 [THz] = 148.065163 [cm-1] freq ( 2) = 4.438882 [THz] = 148.065163 [cm-1] freq ( 3) = 9.422553 [THz] = 314.302524 [cm-1] ************************************************************************** Mode symmetry, D_3d (-3m) point group: freq ( 1 - 2) = 148.1 [cm-1] --> E_u L_3' freq ( 3 - 3) = 314.3 [cm-1] --> A_2u L_2' electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321793 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV lambda( 1)= 0.0290 gamma= 1.03 GHz lambda( 2)= 0.0262 gamma= 0.93 GHz lambda( 3)= 0.0411 gamma= 6.56 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV lambda( 1)= 0.0668 gamma= 2.67 GHz lambda( 2)= 0.0610 gamma= 2.44 GHz lambda( 3)= 0.1030 gamma= 18.53 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV lambda( 1)= 0.0779 gamma= 3.30 GHz lambda( 2)= 0.0722 gamma= 3.06 GHz lambda( 3)= 0.1296 gamma= 24.73 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV lambda( 1)= 0.0826 gamma= 3.62 GHz lambda( 2)= 0.0782 gamma= 3.43 GHz lambda( 3)= 0.1457 gamma= 28.78 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV lambda( 1)= 0.0853 gamma= 3.84 GHz lambda( 2)= 0.0824 gamma= 3.71 GHz lambda( 3)= 0.1554 gamma= 31.56 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV lambda( 1)= 0.0869 gamma= 4.01 GHz lambda( 2)= 0.0853 gamma= 3.94 GHz lambda( 3)= 0.1609 gamma= 33.49 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299955 eV lambda( 1)= 0.0881 gamma= 4.16 GHz lambda( 2)= 0.0876 gamma= 4.13 GHz lambda( 3)= 0.1647 gamma= 35.02 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV lambda( 1)= 0.0891 gamma= 4.28 GHz lambda( 2)= 0.0894 gamma= 4.29 GHz lambda( 3)= 0.1676 gamma= 36.28 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV lambda( 1)= 0.0897 gamma= 4.37 GHz lambda( 2)= 0.0906 gamma= 4.42 GHz lambda( 3)= 0.1699 gamma= 37.30 GHz 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 Calculation of q = 0.0000000 0.5000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 30 13 216 216 64 Max 31 31 14 218 218 65 Sum 121 121 55 869 869 259 Title: Electron-phonon coefficients 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.q_4/aluminum.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.4 total cpu time spent up to now is 3.5 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 Electron-phonon coefficients for Al bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 8 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 218 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 200 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: ./Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, C_4v (4mm) point group: Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_1 G_1 D_1 To be done Representation 2 2 modes -E G_5 D_5 To be done Alpha used in Ewald sum = 0.7000 PHONON : 10.34s CPU 11.36s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 11.4 secs av.it.: 3.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.373E-03 iter # 2 total cpu time : 11.5 secs av.it.: 4.5 thresh= 9.151E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.998E-01 iter # 3 total cpu time : 11.6 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.925E-08 iter # 4 total cpu time : 11.7 secs av.it.: 5.5 thresh= 2.434E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.217E-09 iter # 5 total cpu time : 11.7 secs av.it.: 5.0 thresh= 4.709E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.721E-10 iter # 6 total cpu time : 11.8 secs av.it.: 4.3 thresh= 1.312E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.106E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 12.0 secs av.it.: 3.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.929E-08 iter # 2 total cpu time : 12.2 secs av.it.: 6.1 thresh= 2.988E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.127E-09 iter # 3 total cpu time : 12.4 secs av.it.: 5.6 thresh= 5.592E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.752E-10 iter # 4 total cpu time : 12.5 secs av.it.: 5.4 thresh= 1.324E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.767E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.000000000 0.500000000 0.000000000 2 0.000000000 -0.500000000 0.000000000 3 0.500000000 0.000000000 0.000000000 4 0.000000000 0.000000000 0.500000000 5 0.000000000 0.000000000 -0.500000000 6 -0.500000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.500000000 0.000000000 ) ************************************************************************** freq ( 1) = 4.200435 [THz] = 140.111422 [cm-1] freq ( 2) = 4.200435 [THz] = 140.111422 [cm-1] freq ( 3) = 6.478556 [THz] = 216.101363 [cm-1] ************************************************************************** Mode symmetry, C_4v (4mm) point group: freq ( 1 - 2) = 140.1 [cm-1] --> E G_5 D_5 freq ( 3 - 3) = 216.1 [cm-1] --> A_1 G_1 D_1 electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321793 eV lambda( 1)= 0.0004 gamma= 0.01 GHz lambda( 2)= 0.0004 gamma= 0.01 GHz lambda( 3)= 0.0021 gamma= 0.11 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV lambda( 1)= 0.0593 gamma= 1.88 GHz lambda( 2)= 0.0593 gamma= 1.88 GHz lambda( 3)= 0.0605 gamma= 4.56 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV lambda( 1)= 0.1028 gamma= 3.68 GHz lambda( 2)= 0.1028 gamma= 3.68 GHz lambda( 3)= 0.0888 gamma= 7.56 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV lambda( 1)= 0.1112 gamma= 4.21 GHz lambda( 2)= 0.1112 gamma= 4.21 GHz lambda( 3)= 0.1107 gamma= 9.98 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV lambda( 1)= 0.1150 gamma= 4.51 GHz lambda( 2)= 0.1150 gamma= 4.51 GHz lambda( 3)= 0.1419 gamma= 13.25 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV lambda( 1)= 0.1210 gamma= 4.88 GHz lambda( 2)= 0.1210 gamma= 4.88 GHz lambda( 3)= 0.1719 gamma= 16.50 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV lambda( 1)= 0.1287 gamma= 5.32 GHz lambda( 2)= 0.1287 gamma= 5.32 GHz lambda( 3)= 0.1953 gamma= 19.22 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299955 eV lambda( 1)= 0.1366 gamma= 5.77 GHz lambda( 2)= 0.1366 gamma= 5.77 GHz lambda( 3)= 0.2129 gamma= 21.40 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV lambda( 1)= 0.1439 gamma= 6.19 GHz lambda( 2)= 0.1439 gamma= 6.19 GHz lambda( 3)= 0.2263 gamma= 23.15 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV lambda( 1)= 0.1500 gamma= 6.54 GHz lambda( 2)= 0.1500 gamma= 6.54 GHz lambda( 3)= 0.2365 gamma= 24.55 GHz Number of q in the star = 6 List of q in the star: 1 0.000000000 0.500000000 0.000000000 2 0.000000000 -0.500000000 0.000000000 3 0.500000000 0.000000000 0.000000000 4 0.000000000 0.000000000 0.500000000 5 0.000000000 0.000000000 -0.500000000 6 -0.500000000 0.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 30 15 216 216 84 Max 31 31 16 218 218 87 Sum 121 121 61 869 869 339 Title: Electron-phonon coefficients for Al bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: ./Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 576 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 0.12Mb Estimated total allocated dynamical RAM > 0.47Mb The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/_ph0/aluminum.q_5/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 6.7 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1776 ev Writing output data file aluminum.save Electron-phonon coefficients for Al bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 218 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 576 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: ./Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, C_s (m) point group: Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' To be done Representation 3 1 modes -A'' To be done Alpha used in Ewald sum = 0.7000 PHONON : 16.16s CPU 17.80s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 18.0 secs av.it.: 4.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.561E-04 iter # 2 total cpu time : 18.3 secs av.it.: 5.4 thresh= 1.250E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.316E-04 iter # 3 total cpu time : 18.5 secs av.it.: 4.7 thresh= 1.522E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.117E-07 iter # 4 total cpu time : 18.7 secs av.it.: 5.7 thresh= 3.343E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.666E-09 iter # 5 total cpu time : 18.9 secs av.it.: 5.6 thresh= 5.163E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.501E-10 iter # 6 total cpu time : 19.1 secs av.it.: 5.6 thresh= 1.225E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.883E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 19.6 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.262E-05 iter # 2 total cpu time : 19.8 secs av.it.: 5.7 thresh= 5.711E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.558E-05 iter # 3 total cpu time : 20.0 secs av.it.: 5.0 thresh= 5.965E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.597E-07 iter # 4 total cpu time : 20.3 secs av.it.: 5.4 thresh= 6.780E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.987E-09 iter # 5 total cpu time : 20.5 secs av.it.: 5.7 thresh= 4.457E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.539E-11 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 21.0 secs av.it.: 3.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.876E-07 iter # 2 total cpu time : 21.2 secs av.it.: 5.4 thresh= 6.983E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.225E-08 iter # 3 total cpu time : 21.4 secs av.it.: 4.8 thresh= 1.107E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.339E-10 iter # 4 total cpu time : 21.6 secs av.it.: 4.9 thresh= 3.056E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.374E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 24 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 0.750000000 -0.250000000 -0.750000000 3 -0.750000000 -0.250000000 -0.750000000 4 -0.750000000 -0.250000000 0.750000000 5 -0.750000000 0.250000000 -0.750000000 6 -0.250000000 0.750000000 -0.750000000 7 -0.750000000 0.750000000 -0.250000000 8 0.750000000 0.250000000 0.750000000 9 -0.750000000 0.250000000 0.750000000 10 0.750000000 0.250000000 -0.750000000 11 -0.750000000 0.750000000 0.250000000 12 -0.250000000 0.750000000 0.750000000 13 0.250000000 0.750000000 -0.750000000 14 -0.250000000 -0.750000000 -0.750000000 15 0.750000000 0.750000000 -0.250000000 16 0.750000000 -0.750000000 0.250000000 17 -0.750000000 -0.750000000 -0.250000000 18 0.250000000 -0.750000000 0.750000000 19 -0.750000000 -0.750000000 0.250000000 20 0.250000000 0.750000000 0.750000000 21 -0.250000000 -0.750000000 0.750000000 22 0.750000000 0.750000000 0.250000000 23 0.250000000 -0.750000000 -0.750000000 24 0.750000000 -0.750000000 -0.250000000 Diagonalizing the dynamical matrix q = ( 0.750000000 -0.250000000 0.750000000 ) ************************************************************************** freq ( 1) = 5.392336 [THz] = 179.868957 [cm-1] freq ( 2) = 6.727093 [THz] = 224.391665 [cm-1] freq ( 3) = 8.791383 [THz] = 293.248982 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1 - 1) = 179.9 [cm-1] --> A'' freq ( 2 - 2) = 224.4 [cm-1] --> A' freq ( 3 - 3) = 293.2 [cm-1] --> A' electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321793 eV lambda( 1)= 0.0085 gamma= 0.32 GHz lambda( 2)= 0.0210 gamma= 1.22 GHz lambda( 3)= 0.0282 gamma= 2.79 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV lambda( 1)= 0.0619 gamma= 3.23 GHz lambda( 2)= 0.1351 gamma= 10.99 GHz lambda( 3)= 0.2006 gamma= 27.86 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV lambda( 1)= 0.0789 gamma= 4.65 GHz lambda( 2)= 0.1337 gamma= 12.27 GHz lambda( 3)= 0.2248 gamma= 35.23 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV lambda( 1)= 0.0854 gamma= 5.34 GHz lambda( 2)= 0.1171 gamma= 11.39 GHz lambda( 3)= 0.2243 gamma= 37.24 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV lambda( 1)= 0.0863 gamma= 5.58 GHz lambda( 2)= 0.1046 gamma= 10.54 GHz lambda( 3)= 0.2160 gamma= 37.14 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV lambda( 1)= 0.0867 gamma= 5.77 GHz lambda( 2)= 0.0977 gamma= 10.12 GHz lambda( 3)= 0.2082 gamma= 36.81 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV lambda( 1)= 0.0876 gamma= 5.97 GHz lambda( 2)= 0.0948 gamma= 10.05 GHz lambda( 3)= 0.2033 gamma= 36.84 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299955 eV lambda( 1)= 0.0889 gamma= 6.19 GHz lambda( 2)= 0.0942 gamma= 10.21 GHz lambda( 3)= 0.2011 gamma= 37.23 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV lambda( 1)= 0.0905 gamma= 6.41 GHz lambda( 2)= 0.0950 gamma= 10.48 GHz lambda( 3)= 0.2009 gamma= 37.85 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV lambda( 1)= 0.0919 gamma= 6.61 GHz lambda( 2)= 0.0963 gamma= 10.78 GHz lambda( 3)= 0.2017 gamma= 38.54 GHz Number of q in the star = 24 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 0.750000000 -0.250000000 -0.750000000 3 -0.750000000 -0.250000000 -0.750000000 4 -0.750000000 -0.250000000 0.750000000 5 -0.750000000 0.250000000 -0.750000000 6 -0.250000000 0.750000000 -0.750000000 7 -0.750000000 0.750000000 -0.250000000 8 0.750000000 0.250000000 0.750000000 9 -0.750000000 0.250000000 0.750000000 10 0.750000000 0.250000000 -0.750000000 11 -0.750000000 0.750000000 0.250000000 12 -0.250000000 0.750000000 0.750000000 13 0.250000000 0.750000000 -0.750000000 14 -0.250000000 -0.750000000 -0.750000000 15 0.750000000 0.750000000 -0.250000000 16 0.750000000 -0.750000000 0.250000000 17 -0.750000000 -0.750000000 -0.250000000 18 0.250000000 -0.750000000 0.750000000 19 -0.750000000 -0.750000000 0.250000000 20 0.250000000 0.750000000 0.750000000 21 -0.250000000 -0.750000000 0.750000000 22 0.750000000 0.750000000 0.250000000 23 0.250000000 -0.750000000 -0.750000000 24 0.750000000 -0.750000000 -0.250000000 Calculation of q = 0.5000000 0.0000000 0.5000000 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 30 15 217 217 76 Max 31 31 16 218 218 77 Sum 121 121 61 869 869 307 Title: Electron-phonon coefficients 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.q_6/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 8.9 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 Electron-phonon coefficients for Al bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 217 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 328 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: ./Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, C_2v (mm2) point group: Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -B_1 D_3 S_3 To be done Representation 3 1 modes -B_2 D_4 S_4 To be done Alpha used in Ewald sum = 0.7000 PHONON : 22.96s CPU 25.48s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 25.6 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.825E-04 iter # 2 total cpu time : 25.7 secs av.it.: 4.9 thresh= 2.414E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.048E-03 iter # 3 total cpu time : 25.8 secs av.it.: 4.1 thresh= 4.525E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.208E-08 iter # 4 total cpu time : 26.0 secs av.it.: 5.9 thresh= 2.051E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.527E-09 iter # 5 total cpu time : 26.1 secs av.it.: 5.4 thresh= 3.908E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.511E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 26.4 secs av.it.: 3.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.784E-07 iter # 2 total cpu time : 26.5 secs av.it.: 5.2 thresh= 4.224E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.286E-08 iter # 3 total cpu time : 26.6 secs av.it.: 5.0 thresh= 1.134E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.929E-10 iter # 4 total cpu time : 26.7 secs av.it.: 5.2 thresh= 1.389E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.413E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 27.0 secs av.it.: 3.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.011E-06 iter # 2 total cpu time : 27.1 secs av.it.: 5.4 thresh= 2.239E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.310E-07 iter # 3 total cpu time : 27.3 secs av.it.: 5.3 thresh= 5.753E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.653E-09 iter # 4 total cpu time : 27.4 secs av.it.: 5.2 thresh= 5.151E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.745E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 0.000000000 0.500000000 3 -0.500000000 0.000000000 -0.500000000 4 0.500000000 0.000000000 -0.500000000 5 0.000000000 0.500000000 -0.500000000 6 -0.500000000 0.500000000 0.000000000 7 0.000000000 0.500000000 0.500000000 8 0.000000000 -0.500000000 -0.500000000 9 0.500000000 0.500000000 0.000000000 10 0.500000000 -0.500000000 0.000000000 11 -0.500000000 -0.500000000 0.000000000 12 0.000000000 -0.500000000 0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.500000000 ) ************************************************************************** freq ( 1) = 4.864075 [THz] = 162.248094 [cm-1] freq ( 2) = 6.528731 [THz] = 217.775011 [cm-1] freq ( 3) = 8.467305 [THz] = 282.438904 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: freq ( 1 - 1) = 162.2 [cm-1] --> B_1 D_3 S_3 freq ( 2 - 2) = 217.8 [cm-1] --> B_2 D_4 S_4 freq ( 3 - 3) = 282.4 [cm-1] --> A_1 D_1 S_1 electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321793 eV lambda( 1)= 0.0231 gamma= 0.70 GHz lambda( 2)= 0.0561 gamma= 3.06 GHz lambda( 3)= 1.3275 gamma= 121.72 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV lambda( 1)= 0.0651 gamma= 2.77 GHz lambda( 2)= 0.0805 gamma= 6.17 GHz lambda( 3)= 0.8798 gamma= 113.35 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV lambda( 1)= 0.0533 gamma= 2.56 GHz lambda( 2)= 0.1119 gamma= 9.67 GHz lambda( 3)= 0.5477 gamma= 79.62 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV lambda( 1)= 0.0426 gamma= 2.16 GHz lambda( 2)= 0.1260 gamma= 11.53 GHz lambda( 3)= 0.3883 gamma= 59.81 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV lambda( 1)= 0.0363 gamma= 1.91 GHz lambda( 2)= 0.1256 gamma= 11.91 GHz lambda( 3)= 0.3073 gamma= 49.02 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV lambda( 1)= 0.0334 gamma= 1.81 GHz lambda( 2)= 0.1249 gamma= 12.18 GHz lambda( 3)= 0.2655 gamma= 43.55 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV lambda( 1)= 0.0324 gamma= 1.80 GHz lambda( 2)= 0.1264 gamma= 12.63 GHz lambda( 3)= 0.2437 gamma= 40.96 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299955 eV lambda( 1)= 0.0323 gamma= 1.83 GHz lambda( 2)= 0.1290 gamma= 13.16 GHz lambda( 3)= 0.2317 gamma= 39.79 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV lambda( 1)= 0.0325 gamma= 1.87 GHz lambda( 2)= 0.1316 gamma= 13.68 GHz lambda( 3)= 0.2246 gamma= 39.25 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV lambda( 1)= 0.0329 gamma= 1.92 GHz lambda( 2)= 0.1338 gamma= 14.10 GHz lambda( 3)= 0.2196 gamma= 38.94 GHz Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 0.000000000 0.500000000 3 -0.500000000 0.000000000 -0.500000000 4 0.500000000 0.000000000 -0.500000000 5 0.000000000 0.500000000 -0.500000000 6 -0.500000000 0.500000000 0.000000000 7 0.000000000 0.500000000 0.500000000 8 0.000000000 -0.500000000 -0.500000000 9 0.500000000 0.500000000 0.000000000 10 0.500000000 -0.500000000 0.000000000 11 -0.500000000 -0.500000000 0.000000000 12 0.000000000 -0.500000000 0.500000000 Calculation of q = 0.0000000 -1.0000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 30 15 216 216 82 Max 31 31 16 218 218 83 Sum 121 121 61 869 869 331 Title: Electron-phonon coefficients 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.q_7/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 9.9 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 Electron-phonon coefficients for Al bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 218 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 118 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: ./Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, D_4h(4/mmm) point group: Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' To be done Representation 2 2 modes -E_u X_5' M_5' To be done Alpha used in Ewald sum = 0.7000 PHONON : 26.92s CPU 29.93s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 30.0 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.091E-05 iter # 2 total cpu time : 30.0 secs av.it.: 5.1 thresh= 7.804E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.345E-05 iter # 3 total cpu time : 30.1 secs av.it.: 4.9 thresh= 4.843E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.559E-09 iter # 4 total cpu time : 30.1 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 : 30.3 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.779E-07 iter # 2 total cpu time : 30.4 secs av.it.: 5.9 thresh= 5.271E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.926E-09 iter # 3 total cpu time : 30.5 secs av.it.: 5.5 thresh= 6.266E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.700E-10 iter # 4 total cpu time : 30.6 secs av.it.: 5.4 thresh= 1.923E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.519E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 -1.000000000 0.000000000 0.000000000 3 0.000000000 0.000000000 -1.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 6.062697 [THz] = 202.229809 [cm-1] freq ( 2) = 6.062697 [THz] = 202.229809 [cm-1] freq ( 3) = 9.881070 [THz] = 329.597010 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: freq ( 1 - 2) = 202.2 [cm-1] --> E_u X_5' M_5' freq ( 3 - 3) = 329.6 [cm-1] --> A_2u X_4' M_4' electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321793 eV lambda( 1)= 0.0244 gamma= 1.15 GHz lambda( 2)= 0.0244 gamma= 1.15 GHz lambda( 3)= 0.0002 gamma= 0.02 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV lambda( 1)= 0.1849 gamma= 12.21 GHz lambda( 2)= 0.1833 gamma= 12.11 GHz lambda( 3)= 0.0909 gamma= 15.95 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV lambda( 1)= 0.1777 gamma= 13.24 GHz lambda( 2)= 0.1681 gamma= 12.53 GHz lambda( 3)= 0.1880 gamma= 37.21 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV lambda( 1)= 0.1597 gamma= 12.61 GHz lambda( 2)= 0.1445 gamma= 11.41 GHz lambda( 3)= 0.2032 gamma= 42.62 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV lambda( 1)= 0.1482 gamma= 12.12 GHz lambda( 2)= 0.1312 gamma= 10.73 GHz lambda( 3)= 0.1871 gamma= 40.65 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV lambda( 1)= 0.1396 gamma= 11.74 GHz lambda( 2)= 0.1229 gamma= 10.34 GHz lambda( 3)= 0.1681 gamma= 37.55 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV lambda( 1)= 0.1327 gamma= 11.44 GHz lambda( 2)= 0.1169 gamma= 10.07 GHz lambda( 3)= 0.1551 gamma= 35.49 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299955 eV lambda( 1)= 0.1273 gamma= 11.21 GHz lambda( 2)= 0.1124 gamma= 9.89 GHz lambda( 3)= 0.1484 gamma= 34.70 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV lambda( 1)= 0.1234 gamma= 11.06 GHz lambda( 2)= 0.1092 gamma= 9.78 GHz lambda( 3)= 0.1458 gamma= 34.72 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV lambda( 1)= 0.1207 gamma= 10.97 GHz lambda( 2)= 0.1071 gamma= 9.73 GHz lambda( 3)= 0.1455 gamma= 35.12 GHz Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 -1.000000000 0.000000000 0.000000000 3 0.000000000 0.000000000 -1.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 30 15 216 216 82 Max 31 31 16 218 218 83 Sum 121 121 61 869 869 331 Title: Electron-phonon coefficients 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.q_8/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 11.0 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 Electron-phonon coefficients for Al bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 8 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 218 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 174 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: ./Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, D_2d (-42m) point group: Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -B_2 X_3 W_2 To be done Representation 2 2 modes -E X_5 W_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 30.07s CPU 33.35s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 33.4 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.363E-06 iter # 2 total cpu time : 33.5 secs av.it.: 5.5 thresh= 2.892E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.288E-06 iter # 3 total cpu time : 33.6 secs av.it.: 5.4 thresh= 1.135E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.421E-09 iter # 4 total cpu time : 33.6 secs av.it.: 5.3 thresh= 5.849E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.815E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 33.9 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.840E-06 iter # 2 total cpu time : 34.0 secs av.it.: 5.9 thresh= 2.200E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.031E-06 iter # 3 total cpu time : 34.1 secs av.it.: 5.8 thresh= 1.015E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.253E-10 iter # 4 total cpu time : 34.3 secs av.it.: 5.8 thresh= 3.042E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.860E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.000000000 1.000000000 0.500000000 3 0.000000000 -1.000000000 -0.500000000 4 0.500000000 1.000000000 0.000000000 5 -1.000000000 -0.500000000 0.000000000 6 0.000000000 -0.500000000 -1.000000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 6.453881 [THz] = 215.278296 [cm-1] freq ( 2) = 7.605739 [THz] = 253.700152 [cm-1] freq ( 3) = 7.605739 [THz] = 253.700152 [cm-1] ************************************************************************** Mode symmetry, D_2d (-42m) point group: freq ( 1 - 1) = 215.3 [cm-1] --> B_2 X_3 W_2 freq ( 2 - 3) = 253.7 [cm-1] --> E X_5 W_3 electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321793 eV lambda( 1)= 0.0002 gamma= 0.01 GHz lambda( 2)= 0.0004 gamma= 0.03 GHz lambda( 3)= 0.0004 gamma= 0.03 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV lambda( 1)= 0.0330 gamma= 2.47 GHz lambda( 2)= 0.0635 gamma= 6.60 GHz lambda( 3)= 0.0631 gamma= 6.55 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV lambda( 1)= 0.0685 gamma= 5.79 GHz lambda( 2)= 0.1081 gamma= 12.68 GHz lambda( 3)= 0.1074 gamma= 12.60 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV lambda( 1)= 0.0740 gamma= 6.62 GHz lambda( 2)= 0.1144 gamma= 14.21 GHz lambda( 3)= 0.1141 gamma= 14.17 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV lambda( 1)= 0.0718 gamma= 6.65 GHz lambda( 2)= 0.1157 gamma= 14.89 GHz lambda( 3)= 0.1158 gamma= 14.91 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV lambda( 1)= 0.0695 gamma= 6.63 GHz lambda( 2)= 0.1197 gamma= 15.85 GHz lambda( 3)= 0.1201 gamma= 15.90 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV lambda( 1)= 0.0687 gamma= 6.71 GHz lambda( 2)= 0.1268 gamma= 17.20 GHz lambda( 3)= 0.1273 gamma= 17.27 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299955 eV lambda( 1)= 0.0694 gamma= 6.92 GHz lambda( 2)= 0.1358 gamma= 18.82 GHz lambda( 3)= 0.1364 gamma= 18.89 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV lambda( 1)= 0.0712 gamma= 7.23 GHz lambda( 2)= 0.1453 gamma= 20.49 GHz lambda( 3)= 0.1458 gamma= 20.56 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV lambda( 1)= 0.0735 gamma= 7.57 GHz lambda( 2)= 0.1539 gamma= 22.02 GHz lambda( 3)= 0.1544 gamma= 22.09 GHz Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.000000000 1.000000000 0.500000000 3 0.000000000 -1.000000000 -0.500000000 4 0.500000000 1.000000000 0.000000000 5 -1.000000000 -0.500000000 0.000000000 6 0.000000000 -0.500000000 -1.000000000 init_run : 0.03s CPU 0.05s WALL ( 7 calls) electrons : 8.11s CPU 9.06s WALL ( 7 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 7 calls) potinit : 0.00s CPU 0.01s WALL ( 7 calls) Called by electrons: c_bands : 8.10s CPU 9.04s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.19s WALL ( 18420 calls) cegterg : 7.62s CPU 8.44s WALL ( 1847 calls) Called by sum_band: Called by *egterg: h_psi : 7.18s CPU 8.43s WALL ( 96516 calls) g_psi : 0.06s CPU 0.04s WALL ( 23871 calls) cdiaghg : 3.09s CPU 3.42s WALL ( 25637 calls) Called by h_psi: h_psi:pot : 7.02s CPU 8.25s WALL ( 96516 calls) h_psi:calbec : 0.55s CPU 0.69s WALL ( 96516 calls) vloc_psi : 6.00s CPU 7.03s WALL ( 96516 calls) add_vuspsi : 0.18s CPU 0.23s WALL ( 96516 calls) General routines calbec : 0.80s CPU 1.00s WALL ( 185641 calls) fft : 0.02s CPU 0.02s WALL ( 344 calls) ffts : 0.04s CPU 0.04s WALL ( 2839 calls) fftw : 6.50s CPU 7.80s WALL ( 605934 calls) davcio : 0.18s CPU 0.26s WALL ( 68861 calls) Parallel routines fft_scatter : 2.67s CPU 3.17s WALL ( 609117 calls) PHONON : 32.49s CPU 35.98s WALL INITIALIZATION: phq_setup : 0.02s CPU 0.03s WALL ( 8 calls) phq_init : 0.10s CPU 0.14s WALL ( 8 calls) phq_init : 0.10s CPU 0.14s WALL ( 8 calls) init_vloc : 0.00s CPU 0.00s WALL ( 8 calls) init_us_1 : 0.02s CPU 0.01s WALL ( 8 calls) DYNAMICAL MATRIX: dynmat0 : 0.04s CPU 0.08s WALL ( 8 calls) phqscf : 9.42s CPU 11.47s WALL ( 8 calls) dynmatrix : 0.02s CPU 0.02s WALL ( 8 calls) phqscf : 9.42s CPU 11.47s WALL ( 8 calls) solve_linter : 9.26s CPU 11.28s WALL ( 17 calls) drhodv : 0.12s CPU 0.15s WALL ( 17 calls) dynmat0 : 0.04s CPU 0.08s WALL ( 8 calls) dynmat_us : 0.04s CPU 0.07s WALL ( 8 calls) d2ionq : 0.00s CPU 0.00s WALL ( 8 calls) dynmat_us : 0.04s CPU 0.07s WALL ( 8 calls) phqscf : 9.42s CPU 11.47s WALL ( 8 calls) solve_linter : 9.26s CPU 11.28s WALL ( 17 calls) solve_linter : 9.26s CPU 11.28s WALL ( 17 calls) dvqpsi_us : 0.52s CPU 0.64s WALL ( 2736 calls) ortho : 0.15s CPU 0.16s WALL ( 12020 calls) cgsolve : 5.24s CPU 6.47s WALL ( 12020 calls) incdrhoscf : 0.49s CPU 0.68s WALL ( 12020 calls) vpsifft : 0.34s CPU 0.56s WALL ( 9284 calls) dv_of_drho : 0.02s CPU 0.02s WALL ( 98 calls) mix_pot : 0.01s CPU 0.01s WALL ( 74 calls) ef_shift : 0.00s CPU 0.00s WALL ( 4 calls) localdos : 0.00s CPU 0.00s WALL ( 1 calls) psymdvscf : 0.18s CPU 0.20s WALL ( 74 calls) dvqpsi_us : 0.52s CPU 0.64s WALL ( 2736 calls) dvqpsi_us_on : 0.07s CPU 0.07s WALL ( 2736 calls) cgsolve : 5.24s CPU 6.47s WALL ( 12020 calls) ch_psi : 4.61s CPU 5.72s WALL ( 69032 calls) ch_psi : 4.61s CPU 5.72s WALL ( 69032 calls) h_psi : 7.18s CPU 8.43s WALL ( 96516 calls) last : 0.75s CPU 0.89s WALL ( 69032 calls) h_psi : 7.18s CPU 8.43s WALL ( 96516 calls) add_vuspsi : 0.18s CPU 0.23s WALL ( 96516 calls) incdrhoscf : 0.49s CPU 0.68s WALL ( 12020 calls) General routines calbec : 0.80s CPU 1.00s WALL ( 185641 calls) fft : 0.02s CPU 0.02s WALL ( 344 calls) ffts : 0.04s CPU 0.04s WALL ( 2839 calls) fftw : 6.50s CPU 7.80s WALL ( 605934 calls) davcio : 0.18s CPU 0.26s WALL ( 68861 calls) write_rec : 0.10s CPU 0.14s WALL ( 91 calls) PHONON : 32.49s CPU 35.98s WALL This run was terminated on: 10:43:43 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=