Program PHONON v.6.1 (svn rev. 13369) starts on 19Oct2017 at 4:17:42 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 1 processors Reading data from directory: /home/norge/QE_EJEMPLOS/Tc.PHonon.tetra_example/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 = PBE ( 1 4 3 4 0 0) Any further DFT definition will be discarded Please, verify this is what you really want G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 301 301 109 3479 3479 749 Check: negative/imaginary core charge= -0.000013 0.000000 Dynamical matrices for ( 4, 4, 4) uniform grid of q-points With a half shift ( 10q-points): N xq(1) xq(2) xq(3) 1 -0.125000000 0.125000000 0.125000000 2 -0.375000000 0.375000000 -0.125000000 3 0.375000000 -0.375000000 0.625000000 4 0.125000000 -0.125000000 0.375000000 5 -0.125000000 0.625000000 0.125000000 6 0.625000000 -0.125000000 0.875000000 7 0.375000000 0.125000000 0.625000000 8 -0.125000000 -0.875000000 0.125000000 9 -0.375000000 0.375000000 0.375000000 10 0.375000000 -0.375000000 1.125000000 Because shifted q grid is used, q2r will not work ! 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 [opt_tetra] Optimized tetrahedron method is used. G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 301 301 121 3479 3479 821 Title: Al phonon bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (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 = 40.0000 Ry charge density cutoff = 150.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.628217 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.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 057af604eb39acb904df69bc2b58aa7c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1135 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients 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 (tetrahedron method) Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 3479 G-vectors FFT dimensions: ( 24, 24, 24) Estimated max dynamical RAM per process > 1.80MB Check: negative/imaginary core charge= -0.000013 0.000000 The potential is recalculated from file : /home/norge/QE_EJEMPLOS/Tc.PHonon.tetra_example/tempdir/_ph0/aluminum.q_1/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 = 18.1 total cpu time spent up to now is 15.5 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.8971 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.4137253E+01 Al phonon bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 150.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.62822 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 = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 240 PseudoPot. # 1 for Al read from file: ./Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 057af604eb39acb904df69bc2b58aa7c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1135 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients 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 = 1.7000 PHONON : 17.44s CPU 18.23s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 20.4 secs av.it.: 1.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.147E-01 iter # 2 total cpu time : 22.9 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.877E+02 iter # 3 total cpu time : 25.3 secs av.it.: 2.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.101E-03 iter # 4 total cpu time : 27.2 secs av.it.: 1.6 thresh= 3.319E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.600E-08 iter # 5 total cpu time : 29.8 secs av.it.: 3.2 thresh= 1.613E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.255E-06 iter # 6 total cpu time : 31.6 secs av.it.: 1.4 thresh= 1.502E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.125E-09 iter # 7 total cpu time : 33.7 secs av.it.: 2.4 thresh= 8.441E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.710E-12 iter # 8 total cpu time : 36.2 secs av.it.: 2.8 thresh= 2.590E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.594E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 39.8 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07 iter # 2 total cpu time : 44.5 secs av.it.: 2.7 thresh= 6.029E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.679E-08 iter # 3 total cpu time : 49.2 secs av.it.: 2.8 thresh= 1.637E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.083E-11 iter # 4 total cpu time : 54.1 secs av.it.: 3.0 thresh= 9.530E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.449E-13 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) = 1.994388 [THz] = 66.525630 [cm-1] freq ( 2) = 1.994388 [THz] = 66.525630 [cm-1] freq ( 3) = 3.709490 [THz] = 123.735268 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: freq ( 1 - 2) = 66.5 [cm-1] --> E L_3 freq ( 3 - 3) = 123.7 [cm-1] --> A_1 L_1 Calculation of q = -0.3750000 0.3750000 -0.1250000 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input [opt_tetra] Optimized tetrahedron method is used. G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 301 301 121 3479 3479 893 Title: Al phonon bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (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 = 40.0000 Ry charge density cutoff = 150.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.628217 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.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 057af604eb39acb904df69bc2b58aa7c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1135 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients 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 (tetrahedron method) Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 3479 G-vectors FFT dimensions: ( 24, 24, 24) Estimated max dynamical RAM per process > 1.80MB Check: negative/imaginary core charge= -0.000013 0.000000 The potential is recalculated from file : /home/norge/QE_EJEMPLOS/Tc.PHonon.tetra_example/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 = 17.7 total cpu time spent up to now is 49.0 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.8971 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.4137253E+01 Al phonon bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 150.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.62822 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 -0.1250000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 576 PseudoPot. # 1 for Al read from file: ./Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 057af604eb39acb904df69bc2b58aa7c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1135 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients 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 = 1.7000 PHONON : 1m29.12s CPU 1m31.18s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 95.8 secs av.it.: 1.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.475E-05 iter # 2 total cpu time : 101.2 secs av.it.: 2.5 thresh= 5.895E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.220E-04 iter # 3 total cpu time : 106.2 secs av.it.: 2.0 thresh= 2.054E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.894E-08 iter # 4 total cpu time : 112.0 secs av.it.: 2.9 thresh= 3.146E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.705E-09 iter # 5 total cpu time : 117.7 secs av.it.: 2.8 thresh= 4.129E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.068E-11 iter # 6 total cpu time : 123.5 secs av.it.: 2.9 thresh= 8.407E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.089E-10 iter # 7 total cpu time : 128.5 secs av.it.: 2.1 thresh= 2.256E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.376E-12 iter # 8 total cpu time : 134.3 secs av.it.: 2.9 thresh= 1.541E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.305E-12 iter # 9 total cpu time : 139.6 secs av.it.: 2.4 thresh= 1.142E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.070E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 144.5 secs av.it.: 1.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.001E-04 iter # 2 total cpu time : 149.9 secs av.it.: 2.5 thresh= 3.000E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.138E-02 iter # 3 total cpu time : 154.8 secs av.it.: 2.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.956E-08 iter # 4 total cpu time : 160.8 secs av.it.: 3.1 thresh= 2.993E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.510E-09 iter # 5 total cpu time : 166.4 secs av.it.: 2.7 thresh= 8.069E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.166E-10 iter # 6 total cpu time : 172.2 secs av.it.: 2.9 thresh= 1.080E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-11 iter # 7 total cpu time : 177.7 secs av.it.: 2.6 thresh= 3.681E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.051E-11 iter # 8 total cpu time : 182.8 secs av.it.: 2.2 thresh= 4.529E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.202E-12 iter # 9 total cpu time : 188.1 secs av.it.: 2.5 thresh= 1.789E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.403E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 192.5 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.399E-06 iter # 2 total cpu time : 197.9 secs av.it.: 2.5 thresh= 1.183E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.043E-07 iter # 3 total cpu time : 203.3 secs av.it.: 2.6 thresh= 3.230E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.620E-10 iter # 4 total cpu time : 209.1 secs av.it.: 2.8 thresh= 1.903E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.421E-12 iter # 5 total cpu time : 215.0 secs av.it.: 2.9 thresh= 1.192E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.811E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 24 List of q in the star: 1 -0.375000000 0.375000000 -0.125000000 2 0.125000000 0.375000000 0.375000000 3 -0.375000000 -0.125000000 0.375000000 4 0.375000000 0.375000000 -0.125000000 5 -0.375000000 -0.375000000 -0.125000000 6 -0.125000000 -0.375000000 -0.375000000 7 0.125000000 -0.375000000 0.375000000 8 -0.125000000 0.375000000 0.375000000 9 0.125000000 0.375000000 -0.375000000 10 0.375000000 -0.125000000 0.375000000 11 0.375000000 0.125000000 -0.375000000 12 -0.375000000 -0.125000000 -0.375000000 13 -0.375000000 0.125000000 0.375000000 14 0.375000000 -0.125000000 -0.375000000 15 0.375000000 -0.375000000 -0.125000000 16 0.375000000 0.125000000 0.375000000 17 -0.375000000 0.125000000 -0.375000000 18 -0.125000000 -0.375000000 0.375000000 19 -0.125000000 0.375000000 -0.375000000 20 0.375000000 0.375000000 0.125000000 21 0.125000000 -0.375000000 -0.375000000 22 0.375000000 -0.375000000 0.125000000 23 -0.375000000 0.375000000 0.125000000 24 -0.375000000 -0.375000000 0.125000000 Diagonalizing the dynamical matrix q = ( -0.375000000 0.375000000 -0.125000000 ) ************************************************************************** freq ( 1) = 4.015045 [THz] = 133.927476 [cm-1] freq ( 2) = 4.758035 [THz] = 158.710964 [cm-1] freq ( 3) = 7.759499 [THz] = 258.829028 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1 - 1) = 133.9 [cm-1] --> A'' freq ( 2 - 2) = 158.7 [cm-1] --> A' freq ( 3 - 3) = 258.8 [cm-1] --> A' Calculation of q = 0.3750000 -0.3750000 0.6250000 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input [opt_tetra] Optimized tetrahedron method is used. G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 301 301 121 3479 3479 941 Title: Al phonon bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (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 = 40.0000 Ry charge density cutoff = 150.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.628217 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.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 057af604eb39acb904df69bc2b58aa7c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1135 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients 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 (tetrahedron method) Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 3479 G-vectors FFT dimensions: ( 24, 24, 24) Estimated max dynamical RAM per process > 1.80MB Check: negative/imaginary core charge= -0.000013 0.000000 The potential is recalculated from file : /home/norge/QE_EJEMPLOS/Tc.PHonon.tetra_example/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 = 17.8 total cpu time spent up to now is 82.7 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.8971 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.4137253E+01 Al phonon bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 150.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.62822 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 0.6250000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 576 PseudoPot. # 1 for Al read from file: ./Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 057af604eb39acb904df69bc2b58aa7c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1135 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients 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 = 1.7000 PHONON : 4m 6.87s CPU 4m11.99s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 256.6 secs av.it.: 1.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.328E-05 iter # 2 total cpu time : 262.1 secs av.it.: 2.6 thresh= 4.825E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.419E-05 iter # 3 total cpu time : 267.3 secs av.it.: 2.3 thresh= 5.847E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.028E-07 iter # 4 total cpu time : 273.1 secs av.it.: 2.9 thresh= 3.207E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.464E-08 iter # 5 total cpu time : 278.5 secs av.it.: 2.5 thresh= 1.861E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.464E-11 iter # 6 total cpu time : 284.7 secs av.it.: 3.2 thresh= 4.964E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.768E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 289.6 secs av.it.: 1.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.934E-05 iter # 2 total cpu time : 295.0 secs av.it.: 2.6 thresh= 5.417E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.598E-05 iter # 3 total cpu time : 300.3 secs av.it.: 2.4 thresh= 5.998E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.690E-07 iter # 4 total cpu time : 306.0 secs av.it.: 2.8 thresh= 6.075E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.731E-08 iter # 5 total cpu time : 311.5 secs av.it.: 2.7 thresh= 1.931E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.250E-11 iter # 6 total cpu time : 317.7 secs av.it.: 3.2 thresh= 4.743E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.575E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 322.1 secs av.it.: 1.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.298E-06 iter # 2 total cpu time : 327.5 secs av.it.: 2.5 thresh= 1.139E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.045E-07 iter # 3 total cpu time : 333.0 secs av.it.: 2.6 thresh= 3.232E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.314E-10 iter # 4 total cpu time : 338.8 secs av.it.: 2.8 thresh= 1.521E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.805E-12 iter # 5 total cpu time : 344.6 secs av.it.: 2.9 thresh= 1.675E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.326E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 24 List of q in the star: 1 0.375000000 -0.375000000 0.625000000 2 -0.625000000 -0.375000000 -0.375000000 3 0.375000000 0.625000000 -0.375000000 4 -0.375000000 -0.375000000 0.625000000 5 0.375000000 0.375000000 0.625000000 6 0.625000000 0.375000000 0.375000000 7 -0.625000000 0.375000000 -0.375000000 8 0.625000000 -0.375000000 -0.375000000 9 -0.625000000 -0.375000000 0.375000000 10 -0.375000000 0.625000000 -0.375000000 11 -0.375000000 -0.625000000 0.375000000 12 0.375000000 0.625000000 0.375000000 13 0.375000000 -0.625000000 -0.375000000 14 -0.375000000 0.625000000 0.375000000 15 -0.375000000 0.375000000 0.625000000 16 -0.375000000 -0.625000000 -0.375000000 17 0.375000000 -0.625000000 0.375000000 18 0.625000000 0.375000000 -0.375000000 19 0.625000000 -0.375000000 0.375000000 20 -0.375000000 -0.375000000 -0.625000000 21 -0.625000000 0.375000000 0.375000000 22 -0.375000000 0.375000000 -0.625000000 23 0.375000000 -0.375000000 -0.625000000 24 0.375000000 0.375000000 -0.625000000 Diagonalizing the dynamical matrix q = ( 0.375000000 -0.375000000 0.625000000 ) ************************************************************************** freq ( 1) = 4.642922 [THz] = 154.871219 [cm-1] freq ( 2) = 5.494500 [THz] = 183.276782 [cm-1] freq ( 3) = 9.492288 [THz] = 316.628636 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1 - 1) = 154.9 [cm-1] --> A'' freq ( 2 - 2) = 183.3 [cm-1] --> A' freq ( 3 - 3) = 316.6 [cm-1] --> A' Calculation of q = 0.1250000 -0.1250000 0.3750000 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input [opt_tetra] Optimized tetrahedron method is used. G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 301 301 121 3479 3479 869 Title: Al phonon bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (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 = 40.0000 Ry charge density cutoff = 150.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.628217 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.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 057af604eb39acb904df69bc2b58aa7c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1135 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients 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 (tetrahedron method) Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 3479 G-vectors FFT dimensions: ( 24, 24, 24) Estimated max dynamical RAM per process > 1.80MB Check: negative/imaginary core charge= -0.000013 0.000000 The potential is recalculated from file : /home/norge/QE_EJEMPLOS/Tc.PHonon.tetra_example/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 = 17.6 total cpu time spent up to now is 116.3 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.8971 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.4137253E+01 Al phonon bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 150.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.62822 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 0.3750000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 576 PseudoPot. # 1 for Al read from file: ./Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 057af604eb39acb904df69bc2b58aa7c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1135 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients 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 = 1.7000 PHONON : 6m13.88s CPU 6m21.41s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 386.2 secs av.it.: 1.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.318E-03 iter # 2 total cpu time : 391.6 secs av.it.: 2.5 thresh= 6.571E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.828E-01 iter # 3 total cpu time : 396.9 secs av.it.: 2.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.636E-07 iter # 4 total cpu time : 402.8 secs av.it.: 3.1 thresh= 4.044E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.717E-09 iter # 5 total cpu time : 408.4 secs av.it.: 2.7 thresh= 8.785E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.522E-10 iter # 6 total cpu time : 413.5 secs av.it.: 2.2 thresh= 3.086E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.869E-10 iter # 7 total cpu time : 418.7 secs av.it.: 2.4 thresh= 1.694E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.106E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 423.6 secs av.it.: 1.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.422E-03 iter # 2 total cpu time : 428.9 secs av.it.: 2.5 thresh= 3.771E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.018E-02 iter # 3 total cpu time : 433.9 secs av.it.: 2.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.197E-07 iter # 4 total cpu time : 439.9 secs av.it.: 3.1 thresh= 3.459E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.729E-09 iter # 5 total cpu time : 445.5 secs av.it.: 2.7 thresh= 8.791E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.383E-09 iter # 6 total cpu time : 450.4 secs av.it.: 2.0 thresh= 4.881E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.508E-10 iter # 7 total cpu time : 455.8 secs av.it.: 2.6 thresh= 1.228E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.499E-12 iter # 8 total cpu time : 461.3 secs av.it.: 2.7 thresh= 1.224E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.359E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 465.7 secs av.it.: 1.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.361E-06 iter # 2 total cpu time : 471.1 secs av.it.: 2.5 thresh= 1.167E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.077E-07 iter # 3 total cpu time : 476.6 secs av.it.: 2.6 thresh= 3.281E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.335E-10 iter # 4 total cpu time : 482.3 secs av.it.: 2.9 thresh= 1.528E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.707E-12 iter # 5 total cpu time : 488.1 secs av.it.: 2.8 thresh= 1.925E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.227E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 24 List of q in the star: 1 0.125000000 -0.125000000 0.375000000 2 -0.375000000 -0.125000000 -0.125000000 3 0.125000000 0.375000000 -0.125000000 4 -0.125000000 -0.125000000 0.375000000 5 0.125000000 0.125000000 0.375000000 6 0.375000000 0.125000000 0.125000000 7 -0.375000000 0.125000000 -0.125000000 8 0.375000000 -0.125000000 -0.125000000 9 -0.375000000 -0.125000000 0.125000000 10 -0.125000000 0.375000000 -0.125000000 11 -0.125000000 -0.375000000 0.125000000 12 0.125000000 0.375000000 0.125000000 13 0.125000000 -0.375000000 -0.125000000 14 -0.125000000 0.375000000 0.125000000 15 -0.125000000 0.125000000 0.375000000 16 -0.125000000 -0.375000000 -0.125000000 17 0.125000000 -0.375000000 0.125000000 18 0.375000000 0.125000000 -0.125000000 19 0.375000000 -0.125000000 0.125000000 20 -0.125000000 -0.125000000 -0.375000000 21 -0.375000000 0.125000000 0.125000000 22 -0.125000000 0.125000000 -0.375000000 23 0.125000000 -0.125000000 -0.375000000 24 0.125000000 0.125000000 -0.375000000 Diagonalizing the dynamical matrix q = ( 0.125000000 -0.125000000 0.375000000 ) ************************************************************************** freq ( 1) = 3.513298 [THz] = 117.190991 [cm-1] freq ( 2) = 3.639733 [THz] = 121.408422 [cm-1] freq ( 3) = 6.361849 [THz] = 212.208455 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1 - 1) = 117.2 [cm-1] --> A'' freq ( 2 - 2) = 121.4 [cm-1] --> A' freq ( 3 - 3) = 212.2 [cm-1] --> A' Calculation of q = -0.1250000 0.6250000 0.1250000 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input [opt_tetra] Optimized tetrahedron method is used. G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 301 301 121 3479 3479 893 Title: Al phonon bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (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 = 40.0000 Ry charge density cutoff = 150.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.628217 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.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 057af604eb39acb904df69bc2b58aa7c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1135 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients 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 (tetrahedron method) Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 3479 G-vectors FFT dimensions: ( 24, 24, 24) Estimated max dynamical RAM per process > 1.80MB Check: negative/imaginary core charge= -0.000013 0.000000 The potential is recalculated from file : /home/norge/QE_EJEMPLOS/Tc.PHonon.tetra_example/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 = 17.8 total cpu time spent up to now is 149.9 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.8971 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.4137253E+01 Al phonon bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 150.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.62822 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 0.6250000 0.1250000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 576 PseudoPot. # 1 for Al read from file: ./Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 057af604eb39acb904df69bc2b58aa7c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1135 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients 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 = 1.7000 PHONON : 8m34.78s CPU 8m44.98s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 529.6 secs av.it.: 1.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.785E-05 iter # 2 total cpu time : 535.0 secs av.it.: 2.5 thresh= 8.237E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.520E-04 iter # 3 total cpu time : 540.2 secs av.it.: 2.1 thresh= 1.876E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.110E-08 iter # 4 total cpu time : 546.0 secs av.it.: 2.9 thresh= 2.667E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.132E-10 iter # 5 total cpu time : 551.9 secs av.it.: 2.9 thresh= 2.033E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.466E-11 iter # 6 total cpu time : 557.7 secs av.it.: 2.9 thresh= 3.828E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.137E-11 iter # 7 total cpu time : 562.8 secs av.it.: 2.3 thresh= 5.601E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.709E-12 iter # 8 total cpu time : 568.5 secs av.it.: 2.7 thresh= 1.307E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.755E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 573.3 secs av.it.: 1.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.921E-04 iter # 2 total cpu time : 578.8 secs av.it.: 2.5 thresh= 1.386E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.008E-03 iter # 3 total cpu time : 583.8 secs av.it.: 2.1 thresh= 3.175E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.357E-08 iter # 4 total cpu time : 589.8 secs av.it.: 2.9 thresh= 2.712E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.313E-09 iter # 5 total cpu time : 595.5 secs av.it.: 2.8 thresh= 3.623E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.089E-11 iter # 6 total cpu time : 601.4 secs av.it.: 3.0 thresh= 3.301E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.472E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 605.8 secs av.it.: 1.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.248E-06 iter # 2 total cpu time : 611.2 secs av.it.: 2.6 thresh= 1.117E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.092E-07 iter # 3 total cpu time : 616.7 secs av.it.: 2.6 thresh= 3.305E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.030E-10 iter # 4 total cpu time : 622.5 secs av.it.: 2.9 thresh= 1.015E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.086E-12 iter # 5 total cpu time : 628.1 secs av.it.: 2.8 thresh= 1.444E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.534E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 24 List of q in the star: 1 -0.125000000 0.625000000 0.125000000 2 -0.125000000 0.125000000 0.625000000 3 -0.625000000 0.125000000 0.125000000 4 0.625000000 0.125000000 0.125000000 5 -0.625000000 -0.125000000 0.125000000 6 0.125000000 -0.625000000 -0.125000000 7 -0.125000000 -0.625000000 0.125000000 8 0.125000000 0.625000000 0.125000000 9 -0.125000000 0.625000000 -0.125000000 10 0.125000000 0.125000000 0.625000000 11 0.125000000 -0.125000000 -0.625000000 12 -0.125000000 0.125000000 -0.625000000 13 -0.125000000 -0.125000000 0.625000000 14 0.625000000 0.125000000 -0.125000000 15 0.125000000 -0.625000000 0.125000000 16 0.625000000 -0.125000000 0.125000000 17 -0.625000000 -0.125000000 -0.125000000 18 0.125000000 -0.125000000 0.625000000 19 0.125000000 0.125000000 -0.625000000 20 0.125000000 0.625000000 -0.125000000 21 -0.125000000 -0.125000000 -0.625000000 22 -0.125000000 -0.625000000 -0.125000000 23 0.625000000 -0.125000000 -0.125000000 24 -0.625000000 0.125000000 -0.125000000 Diagonalizing the dynamical matrix q = ( -0.125000000 0.625000000 0.125000000 ) ************************************************************************** freq ( 1) = 4.871614 [THz] = 162.499543 [cm-1] freq ( 2) = 5.448481 [THz] = 181.741778 [cm-1] freq ( 3) = 8.364752 [THz] = 279.018087 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1 - 1) = 162.5 [cm-1] --> A'' freq ( 2 - 2) = 181.7 [cm-1] --> A' freq ( 3 - 3) = 279.0 [cm-1] --> A' Calculation of q = 0.6250000 -0.1250000 0.8750000 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input [opt_tetra] Optimized tetrahedron method is used. G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 301 301 139 3479 3479 1067 Title: Al phonon bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (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 = 40.0000 Ry charge density cutoff = 150.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.628217 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.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 057af604eb39acb904df69bc2b58aa7c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1135 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients 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= 1024 (tetrahedron method) Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 3479 G-vectors FFT dimensions: ( 24, 24, 24) Estimated max dynamical RAM per process > 1.80MB Check: negative/imaginary core charge= -0.000013 0.000000 The potential is recalculated from file : /home/norge/QE_EJEMPLOS/Tc.PHonon.tetra_example/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 = 17.6 total cpu time spent up to now is 209.3 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.8971 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.4137253E+01 Al phonon bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 150.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.62822 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 = ( 0.6250000 -0.1250000 0.8750000 ) No symmetry! G cutoff = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 1024 PseudoPot. # 1 for Al read from file: ./Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 057af604eb39acb904df69bc2b58aa7c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1135 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_1 (1) 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 = 1.7000 PHONON : 11m20.02s CPU 11m33.23s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 701.6 secs av.it.: 1.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.351E-06 iter # 2 total cpu time : 711.7 secs av.it.: 2.7 thresh= 2.086E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.470E-06 iter # 3 total cpu time : 721.5 secs av.it.: 2.6 thresh= 1.212E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.774E-08 iter # 4 total cpu time : 731.8 secs av.it.: 2.8 thresh= 2.403E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.584E-09 iter # 5 total cpu time : 742.0 secs av.it.: 2.8 thresh= 7.473E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.531E-11 iter # 6 total cpu time : 752.9 secs av.it.: 3.1 thresh= 5.031E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.321E-12 iter # 7 total cpu time : 763.3 secs av.it.: 2.9 thresh= 1.150E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.020E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 771.9 secs av.it.: 1.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.891E-06 iter # 2 total cpu time : 781.8 secs av.it.: 2.6 thresh= 2.809E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.746E-06 iter # 3 total cpu time : 791.4 secs av.it.: 2.5 thresh= 1.936E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.873E-08 iter # 4 total cpu time : 801.7 secs av.it.: 2.8 thresh= 2.207E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.505E-09 iter # 5 total cpu time : 812.2 secs av.it.: 2.9 thresh= 3.880E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.540E-11 iter # 6 total cpu time : 822.9 secs av.it.: 3.0 thresh= 3.924E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.575E-12 iter # 7 total cpu time : 833.2 secs av.it.: 2.8 thresh= 1.255E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.386E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 841.7 secs av.it.: 1.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.464E-06 iter # 2 total cpu time : 851.7 secs av.it.: 2.7 thresh= 1.861E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.966E-07 iter # 3 total cpu time : 861.7 secs av.it.: 2.7 thresh= 8.925E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.247E-08 iter # 4 total cpu time : 871.9 secs av.it.: 2.8 thresh= 2.291E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.818E-09 iter # 5 total cpu time : 882.0 secs av.it.: 2.8 thresh= 8.257E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.691E-11 iter # 6 total cpu time : 893.0 secs av.it.: 3.1 thresh= 5.188E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.705E-12 iter # 7 total cpu time : 903.5 secs av.it.: 2.8 thresh= 1.306E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.100E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 48 List of q in the star: 1 0.625000000 -0.125000000 0.875000000 2 -0.875000000 -0.125000000 -0.625000000 3 -0.875000000 -0.625000000 -0.125000000 4 0.125000000 0.875000000 -0.625000000 5 0.125000000 -0.625000000 0.875000000 6 0.625000000 0.875000000 -0.125000000 7 -0.125000000 -0.625000000 0.875000000 8 0.125000000 0.625000000 0.875000000 9 0.875000000 0.125000000 0.625000000 10 -0.875000000 0.125000000 -0.625000000 11 0.875000000 -0.125000000 -0.625000000 12 -0.875000000 -0.125000000 0.625000000 13 -0.625000000 0.875000000 -0.125000000 14 -0.625000000 -0.875000000 0.125000000 15 0.625000000 0.875000000 0.125000000 16 0.625000000 -0.875000000 -0.125000000 17 -0.125000000 0.875000000 0.625000000 18 -0.625000000 0.125000000 0.875000000 19 -0.125000000 -0.875000000 -0.625000000 20 0.125000000 -0.875000000 0.625000000 21 0.875000000 0.625000000 -0.125000000 22 0.875000000 -0.625000000 0.125000000 23 -0.625000000 -0.125000000 -0.875000000 24 -0.875000000 0.625000000 0.125000000 25 -0.625000000 0.125000000 -0.875000000 26 0.625000000 -0.125000000 -0.875000000 27 0.625000000 0.125000000 0.875000000 28 -0.625000000 -0.125000000 0.875000000 29 0.625000000 0.125000000 -0.875000000 30 -0.125000000 0.625000000 0.875000000 31 0.125000000 0.625000000 -0.875000000 32 -0.125000000 -0.625000000 -0.875000000 33 -0.125000000 0.625000000 -0.875000000 34 0.875000000 -0.125000000 0.625000000 35 -0.875000000 0.125000000 0.625000000 36 0.875000000 0.125000000 -0.625000000 37 0.625000000 -0.875000000 0.125000000 38 0.125000000 -0.625000000 -0.875000000 39 -0.625000000 -0.875000000 -0.125000000 40 -0.625000000 0.875000000 0.125000000 41 0.125000000 -0.875000000 -0.625000000 42 -0.125000000 -0.875000000 0.625000000 43 0.125000000 0.875000000 0.625000000 44 -0.125000000 0.875000000 -0.625000000 45 -0.875000000 -0.625000000 0.125000000 46 -0.875000000 0.625000000 -0.125000000 47 0.875000000 0.625000000 0.125000000 48 0.875000000 -0.625000000 -0.125000000 Diagonalizing the dynamical matrix q = ( 0.625000000 -0.125000000 0.875000000 ) ************************************************************************** freq ( 1) = 5.934763 [THz] = 197.962393 [cm-1] freq ( 2) = 7.655928 [THz] = 255.374266 [cm-1] freq ( 3) = 8.887911 [THz] = 296.468801 [cm-1] ************************************************************************** Mode symmetry, C_1 (1) point group: freq ( 1 - 1) = 198.0 [cm-1] --> A freq ( 2 - 2) = 255.4 [cm-1] --> A freq ( 3 - 3) = 296.5 [cm-1] --> A Calculation of q = 0.3750000 0.1250000 0.6250000 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input [opt_tetra] Optimized tetrahedron method is used. G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 301 301 121 3479 3479 941 Title: Al phonon bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (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 = 40.0000 Ry charge density cutoff = 150.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.628217 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.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 057af604eb39acb904df69bc2b58aa7c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1135 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients 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= 1024 (tetrahedron method) Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 3479 G-vectors FFT dimensions: ( 24, 24, 24) Estimated max dynamical RAM per process > 1.80MB Check: negative/imaginary core charge= -0.000013 0.000000 The potential is recalculated from file : /home/norge/QE_EJEMPLOS/Tc.PHonon.tetra_example/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 = 17.6 total cpu time spent up to now is 268.2 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.8971 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.4137253E+01 Al phonon bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 150.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.62822 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 0.1250000 0.6250000 ) No symmetry! G cutoff = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 1024 PseudoPot. # 1 for Al read from file: ./Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 057af604eb39acb904df69bc2b58aa7c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1135 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_1 (1) 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 = 1.7000 PHONON : 15m49.73s CPU 16m 8.04s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 976.2 secs av.it.: 1.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.972E-05 iter # 2 total cpu time : 985.9 secs av.it.: 2.6 thresh= 5.451E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.639E-05 iter # 3 total cpu time : 994.9 secs av.it.: 2.3 thresh= 8.740E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.347E-08 iter # 4 total cpu time : 1005.3 secs av.it.: 2.9 thresh= 2.711E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.277E-09 iter # 5 total cpu time : 1015.2 secs av.it.: 2.8 thresh= 6.540E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.097E-11 iter # 6 total cpu time : 1025.9 secs av.it.: 3.1 thresh= 4.579E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.979E-12 iter # 7 total cpu time : 1036.1 secs av.it.: 2.9 thresh= 1.407E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.794E-12 iter # 8 total cpu time : 1045.4 secs av.it.: 2.3 thresh= 1.948E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.248E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 1053.8 secs av.it.: 1.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.290E-05 iter # 2 total cpu time : 1063.5 secs av.it.: 2.6 thresh= 3.591E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.038E-05 iter # 3 total cpu time : 1072.6 secs av.it.: 2.3 thresh= 5.512E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.008E-07 iter # 4 total cpu time : 1082.8 secs av.it.: 2.8 thresh= 3.176E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.977E-09 iter # 5 total cpu time : 1092.8 secs av.it.: 2.7 thresh= 8.353E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.795E-11 iter # 6 total cpu time : 1103.5 secs av.it.: 3.1 thresh= 4.237E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.329E-12 iter # 7 total cpu time : 1113.8 secs av.it.: 2.9 thresh= 1.153E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.498E-12 iter # 8 total cpu time : 1123.0 secs av.it.: 2.3 thresh= 1.580E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.369E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 1131.6 secs av.it.: 1.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.619E-05 iter # 2 total cpu time : 1141.2 secs av.it.: 2.6 thresh= 7.496E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.466E-04 iter # 3 total cpu time : 1150.2 secs av.it.: 2.2 thresh= 1.211E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.809E-08 iter # 4 total cpu time : 1160.6 secs av.it.: 2.9 thresh= 2.968E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.950E-09 iter # 5 total cpu time : 1170.5 secs av.it.: 2.8 thresh= 8.916E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.178E-11 iter # 6 total cpu time : 1181.2 secs av.it.: 3.1 thresh= 4.667E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.505E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 48 List of q in the star: 1 0.375000000 0.125000000 0.625000000 2 -0.625000000 0.125000000 -0.375000000 3 -0.625000000 -0.375000000 0.125000000 4 -0.125000000 0.625000000 -0.375000000 5 -0.125000000 -0.375000000 0.625000000 6 0.375000000 0.625000000 0.125000000 7 0.125000000 -0.375000000 0.625000000 8 -0.125000000 0.375000000 0.625000000 9 0.625000000 -0.125000000 0.375000000 10 -0.625000000 -0.125000000 -0.375000000 11 0.625000000 0.125000000 -0.375000000 12 -0.625000000 0.125000000 0.375000000 13 -0.375000000 0.625000000 0.125000000 14 -0.375000000 -0.625000000 -0.125000000 15 0.375000000 0.625000000 -0.125000000 16 0.375000000 -0.625000000 0.125000000 17 0.125000000 0.625000000 0.375000000 18 -0.375000000 -0.125000000 0.625000000 19 0.125000000 -0.625000000 -0.375000000 20 -0.125000000 -0.625000000 0.375000000 21 0.625000000 0.375000000 0.125000000 22 0.625000000 -0.375000000 -0.125000000 23 -0.375000000 0.125000000 -0.625000000 24 -0.625000000 0.375000000 -0.125000000 25 -0.375000000 -0.125000000 -0.625000000 26 0.375000000 0.125000000 -0.625000000 27 0.375000000 -0.125000000 0.625000000 28 -0.375000000 0.125000000 0.625000000 29 0.375000000 -0.125000000 -0.625000000 30 0.125000000 0.375000000 0.625000000 31 -0.125000000 0.375000000 -0.625000000 32 0.125000000 -0.375000000 -0.625000000 33 0.125000000 0.375000000 -0.625000000 34 0.625000000 0.125000000 0.375000000 35 -0.625000000 -0.125000000 0.375000000 36 0.625000000 -0.125000000 -0.375000000 37 0.375000000 -0.625000000 -0.125000000 38 -0.125000000 -0.375000000 -0.625000000 39 -0.375000000 -0.625000000 0.125000000 40 -0.375000000 0.625000000 -0.125000000 41 -0.125000000 -0.625000000 -0.375000000 42 0.125000000 -0.625000000 0.375000000 43 -0.125000000 0.625000000 0.375000000 44 0.125000000 0.625000000 -0.375000000 45 -0.625000000 -0.375000000 -0.125000000 46 -0.625000000 0.375000000 0.125000000 47 0.625000000 0.375000000 -0.125000000 48 0.625000000 -0.375000000 0.125000000 Diagonalizing the dynamical matrix q = ( 0.375000000 0.125000000 0.625000000 ) ************************************************************************** freq ( 1) = 5.030220 [THz] = 167.790086 [cm-1] freq ( 2) = 6.337059 [THz] = 211.381531 [cm-1] freq ( 3) = 8.877327 [THz] = 296.115763 [cm-1] ************************************************************************** Mode symmetry, C_1 (1) point group: freq ( 1 - 1) = 167.8 [cm-1] --> A freq ( 2 - 2) = 211.4 [cm-1] --> A freq ( 3 - 3) = 296.1 [cm-1] --> A Calculation of q = -0.1250000 -0.8750000 0.1250000 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input [opt_tetra] Optimized tetrahedron method is used. G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 301 301 121 3479 3479 941 Title: Al phonon bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (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 = 40.0000 Ry charge density cutoff = 150.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.628217 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.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 057af604eb39acb904df69bc2b58aa7c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1135 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients 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 (tetrahedron method) Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 3479 G-vectors FFT dimensions: ( 24, 24, 24) Estimated max dynamical RAM per process > 1.80MB Check: negative/imaginary core charge= -0.000013 0.000000 The potential is recalculated from file : /home/norge/QE_EJEMPLOS/Tc.PHonon.tetra_example/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 = 17.7 total cpu time spent up to now is 302.0 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.8971 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.4137253E+01 Al phonon bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 150.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.62822 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 -0.8750000 0.1250000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 576 PseudoPot. # 1 for Al read from file: ./Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 057af604eb39acb904df69bc2b58aa7c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1135 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients 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 = 1.7000 PHONON : 19m55.10s CPU 20m18.14s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 1222.8 secs av.it.: 1.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.448E-05 iter # 2 total cpu time : 1228.3 secs av.it.: 2.6 thresh= 3.806E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.176E-05 iter # 3 total cpu time : 1233.6 secs av.it.: 2.4 thresh= 3.430E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.248E-08 iter # 4 total cpu time : 1239.5 secs av.it.: 2.9 thresh= 2.500E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.074E-09 iter # 5 total cpu time : 1245.2 secs av.it.: 2.8 thresh= 6.383E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.583E-11 iter # 6 total cpu time : 1251.3 secs av.it.: 3.1 thresh= 3.979E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.002E-12 iter # 7 total cpu time : 1256.9 secs av.it.: 2.8 thresh= 1.001E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.656E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 1261.8 secs av.it.: 1.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.268E-06 iter # 2 total cpu time : 1267.4 secs av.it.: 2.6 thresh= 2.875E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.945E-06 iter # 3 total cpu time : 1272.7 secs av.it.: 2.4 thresh= 2.438E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.373E-08 iter # 4 total cpu time : 1278.5 secs av.it.: 2.8 thresh= 2.715E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.055E-09 iter # 5 total cpu time : 1284.2 secs av.it.: 2.8 thresh= 7.110E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.641E-11 iter # 6 total cpu time : 1290.3 secs av.it.: 3.1 thresh= 4.051E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.008E-12 iter # 7 total cpu time : 1296.0 secs av.it.: 2.8 thresh= 1.004E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.620E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 1300.5 secs av.it.: 1.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.185E-06 iter # 2 total cpu time : 1305.9 secs av.it.: 2.6 thresh= 1.089E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.100E-07 iter # 3 total cpu time : 1311.4 secs av.it.: 2.6 thresh= 3.317E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.333E-11 iter # 4 total cpu time : 1317.3 secs av.it.: 2.9 thresh= 8.563E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.032E-12 iter # 5 total cpu time : 1322.8 secs av.it.: 2.6 thresh= 1.741E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.569E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 24 List of q in the star: 1 -0.125000000 -0.875000000 0.125000000 2 -0.125000000 0.125000000 -0.875000000 3 0.875000000 0.125000000 0.125000000 4 -0.875000000 0.125000000 0.125000000 5 0.875000000 -0.125000000 0.125000000 6 0.125000000 0.875000000 -0.125000000 7 -0.125000000 0.875000000 0.125000000 8 0.125000000 -0.875000000 0.125000000 9 -0.125000000 -0.875000000 -0.125000000 10 0.125000000 0.125000000 -0.875000000 11 0.125000000 -0.125000000 0.875000000 12 -0.125000000 0.125000000 0.875000000 13 -0.125000000 -0.125000000 -0.875000000 14 -0.875000000 0.125000000 -0.125000000 15 0.125000000 0.875000000 0.125000000 16 -0.875000000 -0.125000000 0.125000000 17 0.875000000 -0.125000000 -0.125000000 18 0.125000000 -0.125000000 -0.875000000 19 0.125000000 0.125000000 0.875000000 20 0.125000000 -0.875000000 -0.125000000 21 -0.125000000 -0.125000000 0.875000000 22 -0.125000000 0.875000000 -0.125000000 23 -0.875000000 -0.125000000 -0.125000000 24 0.875000000 0.125000000 -0.125000000 Diagonalizing the dynamical matrix q = ( -0.125000000 -0.875000000 0.125000000 ) ************************************************************************** freq ( 1) = 5.791413 [THz] = 193.180735 [cm-1] freq ( 2) = 6.398716 [THz] = 213.438192 [cm-1] freq ( 3) = 9.457374 [THz] = 315.464024 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1 - 1) = 193.2 [cm-1] --> A'' freq ( 2 - 2) = 213.4 [cm-1] --> A' freq ( 3 - 3) = 315.5 [cm-1] --> A' 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 [opt_tetra] Optimized tetrahedron method is used. G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 301 301 121 3479 3479 893 Title: Al phonon bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (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 = 40.0000 Ry charge density cutoff = 150.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.628217 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.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 057af604eb39acb904df69bc2b58aa7c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1135 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients 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 (tetrahedron method) Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 3479 G-vectors FFT dimensions: ( 24, 24, 24) Estimated max dynamical RAM per process > 1.80MB Check: negative/imaginary core charge= -0.000013 0.000000 The potential is recalculated from file : /home/norge/QE_EJEMPLOS/Tc.PHonon.tetra_example/tempdir/_ph0/aluminum.q_9/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 = 17.8 total cpu time spent up to now is 316.6 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.8971 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.4137253E+01 Al phonon bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 150.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.62822 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 = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 240 PseudoPot. # 1 for Al read from file: ./Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 057af604eb39acb904df69bc2b58aa7c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1135 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients 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 = 1.7000 PHONON : 21m53.54s CPU 22m18.97s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 1341.0 secs av.it.: 1.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.750E-04 iter # 2 total cpu time : 1343.3 secs av.it.: 2.5 thresh= 1.658E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.530E-03 iter # 3 total cpu time : 1345.5 secs av.it.: 2.0 thresh= 3.911E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.716E-07 iter # 4 total cpu time : 1347.9 secs av.it.: 2.9 thresh= 5.211E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.214E-08 iter # 5 total cpu time : 1350.2 secs av.it.: 2.7 thresh= 1.488E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.484E-10 iter # 6 total cpu time : 1352.7 secs av.it.: 3.0 thresh= 1.218E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.861E-11 iter # 7 total cpu time : 1354.9 secs av.it.: 2.4 thresh= 5.349E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.742E-12 iter # 8 total cpu time : 1357.1 secs av.it.: 2.5 thresh= 2.597E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.594E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 1360.8 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.392E-07 iter # 2 total cpu time : 1365.5 secs av.it.: 2.7 thresh= 5.824E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.597E-08 iter # 3 total cpu time : 1370.2 secs av.it.: 2.8 thresh= 1.612E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.165E-11 iter # 4 total cpu time : 1375.2 secs av.it.: 3.0 thresh= 9.036E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.458E-13 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) = 4.239235 [THz] = 141.405650 [cm-1] freq ( 2) = 4.239235 [THz] = 141.405650 [cm-1] freq ( 3) = 8.971667 [THz] = 299.262615 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: freq ( 1 - 2) = 141.4 [cm-1] --> E L_3 freq ( 3 - 3) = 299.3 [cm-1] --> A_1 L_1 Calculation of q = 0.3750000 -0.3750000 1.1250000 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input [opt_tetra] Optimized tetrahedron method is used. G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 301 301 139 3479 3479 1067 Title: Al phonon bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (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 = 40.0000 Ry charge density cutoff = 150.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.628217 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.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 057af604eb39acb904df69bc2b58aa7c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1135 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients 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 (tetrahedron method) Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 3479 G-vectors FFT dimensions: ( 24, 24, 24) Estimated max dynamical RAM per process > 1.80MB Check: negative/imaginary core charge= -0.000013 0.000000 The potential is recalculated from file : /home/norge/QE_EJEMPLOS/Tc.PHonon.tetra_example/tempdir/_ph0/aluminum.q_10/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 = 17.8 total cpu time spent up to now is 350.5 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.8971 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.4137253E+01 Al phonon bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 150.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.62822 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 1.1250000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 576 PseudoPot. # 1 for Al read from file: ./Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 057af604eb39acb904df69bc2b58aa7c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1135 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients 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 = 1.7000 PHONON : 23m 5.93s CPU 23m32.66s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 1417.4 secs av.it.: 1.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.975E-06 iter # 2 total cpu time : 1423.0 secs av.it.: 2.7 thresh= 2.444E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.213E-06 iter # 3 total cpu time : 1428.6 secs av.it.: 2.6 thresh= 1.488E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.409E-08 iter # 4 total cpu time : 1434.3 secs av.it.: 2.8 thresh= 2.722E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.486E-08 iter # 5 total cpu time : 1439.8 secs av.it.: 2.6 thresh= 1.577E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.910E-11 iter # 6 total cpu time : 1446.0 secs av.it.: 3.1 thresh= 8.313E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.142E-12 iter # 7 total cpu time : 1451.8 secs av.it.: 2.8 thresh= 1.463E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.564E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 1456.7 secs av.it.: 1.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.921E-05 iter # 2 total cpu time : 1462.2 secs av.it.: 2.6 thresh= 4.383E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.544E-05 iter # 3 total cpu time : 1467.5 secs av.it.: 2.4 thresh= 3.929E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.774E-08 iter # 4 total cpu time : 1473.4 secs av.it.: 2.9 thresh= 2.603E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.347E-08 iter # 5 total cpu time : 1479.0 secs av.it.: 2.7 thresh= 1.160E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.780E-11 iter # 6 total cpu time : 1485.1 secs av.it.: 3.1 thresh= 6.148E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.977E-12 iter # 7 total cpu time : 1490.9 secs av.it.: 2.8 thresh= 1.406E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.332E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 1495.4 secs av.it.: 1.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E-06 iter # 2 total cpu time : 1500.8 secs av.it.: 2.5 thresh= 1.120E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.041E-07 iter # 3 total cpu time : 1506.3 secs av.it.: 2.6 thresh= 3.227E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.674E-10 iter # 4 total cpu time : 1512.2 secs av.it.: 2.9 thresh= 1.294E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.956E-12 iter # 5 total cpu time : 1518.0 secs av.it.: 2.8 thresh= 1.989E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.972E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 24 List of q in the star: 1 0.375000000 -0.375000000 1.125000000 2 -1.125000000 -0.375000000 -0.375000000 3 0.375000000 1.125000000 -0.375000000 4 -0.375000000 -0.375000000 1.125000000 5 0.375000000 0.375000000 1.125000000 6 1.125000000 0.375000000 0.375000000 7 -1.125000000 0.375000000 -0.375000000 8 1.125000000 -0.375000000 -0.375000000 9 -1.125000000 -0.375000000 0.375000000 10 -0.375000000 1.125000000 -0.375000000 11 -0.375000000 -1.125000000 0.375000000 12 0.375000000 1.125000000 0.375000000 13 0.375000000 -1.125000000 -0.375000000 14 -0.375000000 1.125000000 0.375000000 15 -0.375000000 0.375000000 1.125000000 16 -0.375000000 -1.125000000 -0.375000000 17 0.375000000 -1.125000000 0.375000000 18 1.125000000 0.375000000 -0.375000000 19 1.125000000 -0.375000000 0.375000000 20 -0.375000000 -0.375000000 -1.125000000 21 -1.125000000 0.375000000 0.375000000 22 -0.375000000 0.375000000 -1.125000000 23 0.375000000 -0.375000000 -1.125000000 24 0.375000000 0.375000000 -1.125000000 Diagonalizing the dynamical matrix q = ( 0.375000000 -0.375000000 1.125000000 ) ************************************************************************** freq ( 1) = 5.360578 [THz] = 178.809634 [cm-1] freq ( 2) = 7.620702 [THz] = 254.199255 [cm-1] freq ( 3) = 9.084319 [THz] = 303.020263 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1 - 1) = 178.8 [cm-1] --> A'' freq ( 2 - 2) = 254.2 [cm-1] --> A' freq ( 3 - 3) = 303.0 [cm-1] --> A' init_run : 3.24s CPU 3.28s WALL ( 10 calls) electrons : 338.11s CPU 343.49s WALL ( 10 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 10 calls) potinit : 0.13s CPU 0.13s WALL ( 10 calls) Called by electrons: c_bands : 336.88s CPU 342.25s WALL ( 10 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 11 calls) newd : 0.03s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 11.56s CPU 11.88s WALL ( 85280 calls) cegterg : 312.03s CPU 316.60s WALL ( 7185 calls) Called by sum_band: Called by *egterg: h_psi : 888.27s CPU 903.65s WALL ( 518529 calls) s_psi : 22.91s CPU 20.46s WALL ( 977493 calls) g_psi : 1.63s CPU 1.70s WALL ( 105948 calls) cdiaghg : 11.50s CPU 11.53s WALL ( 111932 calls) Called by h_psi: h_psi:pot : 886.40s CPU 900.21s WALL ( 518529 calls) h_psi:calbec : 15.10s CPU 14.58s WALL ( 518529 calls) vloc_psi : 859.26s CPU 872.85s WALL ( 518529 calls) add_vuspsi : 11.44s CPU 11.03s WALL ( 518529 calls) General routines calbec : 34.02s CPU 33.25s WALL ( 1123813 calls) fft : 0.97s CPU 1.02s WALL ( 3340 calls) ffts : 2.58s CPU 2.69s WALL ( 9090 calls) fftw : 1176.92s CPU 1194.92s WALL ( 4612568 calls) davcio : 6.79s CPU 7.06s WALL ( 321564 calls) Parallel routines fft_scatter : 50.84s CPU 59.37s WALL ( 4624998 calls) PHONON : 24m49.39s CPU 25m18.15s WALL INITIALIZATION: phq_setup : 1.32s CPU 1.47s WALL ( 10 calls) phq_init : 31.00s CPU 31.59s WALL ( 10 calls) phq_init : 31.00s CPU 31.59s WALL ( 10 calls) set_drhoc : 2.40s CPU 2.40s WALL ( 30 calls) init_vloc : 0.02s CPU 0.02s WALL ( 11 calls) init_us_1 : 2.56s CPU 2.61s WALL ( 11 calls) newd : 0.03s CPU 0.04s WALL ( 11 calls) dvanqq : 0.18s CPU 0.18s WALL ( 10 calls) drho : 24.63s CPU 25.05s WALL ( 10 calls) DYNAMICAL MATRIX: dynmat0 : 3.43s CPU 3.51s WALL ( 10 calls) phqscf : 1110.85s CPU 1133.17s WALL ( 10 calls) dynmatrix : 0.01s CPU 0.02s WALL ( 10 calls) phqscf : 1110.85s CPU 1133.17s WALL ( 10 calls) solve_linter : 1107.39s CPU 1129.52s WALL ( 28 calls) drhodv : 3.41s CPU 3.58s WALL ( 28 calls) dynmat0 : 3.43s CPU 3.51s WALL ( 10 calls) dynmat_us : 1.79s CPU 1.86s WALL ( 10 calls) d2ionq : 0.01s CPU 0.01s WALL ( 10 calls) dynmatcc : 1.63s CPU 1.63s WALL ( 10 calls) dynmat_us : 1.79s CPU 1.86s WALL ( 10 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 10 calls) phqscf : 1110.85s CPU 1133.17s WALL ( 10 calls) solve_linter : 1107.39s CPU 1129.52s WALL ( 28 calls) solve_linter : 1107.39s CPU 1129.52s WALL ( 28 calls) dvqpsi_us : 35.68s CPU 36.30s WALL ( 8976 calls) ortho : 10.06s CPU 10.14s WALL ( 59552 calls) cgsolve : 660.99s CPU 672.89s WALL ( 59552 calls) incdrhoscf : 207.94s CPU 212.67s WALL ( 59552 calls) addusddens : 1.10s CPU 1.11s WALL ( 212 calls) vpsifft : 169.50s CPU 173.32s WALL ( 50576 calls) dv_of_drho : 0.86s CPU 0.91s WALL ( 192 calls) mix_pot : 0.12s CPU 0.21s WALL ( 184 calls) psymdvscf : 0.29s CPU 0.30s WALL ( 141 calls) newdq : 0.92s CPU 0.95s WALL ( 184 calls) adddvscf : 2.86s CPU 2.66s WALL ( 50576 calls) drhodvus : 0.00s CPU 0.01s WALL ( 28 calls) dvqpsi_us : 35.68s CPU 36.30s WALL ( 8976 calls) dvqpsi_us_on : 2.34s CPU 2.35s WALL ( 8976 calls) cgsolve : 660.99s CPU 672.89s WALL ( 59552 calls) ch_psi : 650.16s CPU 663.22s WALL ( 399412 calls) ch_psi : 650.16s CPU 663.22s WALL ( 399412 calls) h_psi : 888.27s CPU 903.65s WALL ( 518529 calls) last : 32.33s CPU 33.37s WALL ( 399412 calls) h_psi : 888.27s CPU 903.65s WALL ( 518529 calls) add_vuspsi : 11.44s CPU 11.03s WALL ( 518529 calls) incdrhoscf : 207.94s CPU 212.67s WALL ( 59552 calls) addusdbec : 3.72s CPU 3.96s WALL ( 68528 calls) drhodvus : 0.00s CPU 0.01s WALL ( 28 calls) General routines calbec : 34.02s CPU 33.25s WALL ( 1123813 calls) fft : 0.97s CPU 1.02s WALL ( 3340 calls) ffts : 2.58s CPU 2.69s WALL ( 9090 calls) fftw : 1176.92s CPU 1194.92s WALL ( 4612568 calls) davcio : 6.79s CPU 7.06s WALL ( 321564 calls) write_rec : 0.22s CPU 0.35s WALL ( 212 calls) PHONON : 24m49.39s CPU 25m18.15s WALL This run was terminated on: 4:43: 0 19Oct2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=