Program PHONON v.6.1 (svn rev. 13369) starts on 19Oct2017 at 4:43: 0 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 869 Title: Al electron-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= 1632 (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 = 18.3 total cpu time spent up to now is 98.0 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.9706 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.5441187E+01 Al electron-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= 1632 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 PHONON : 1m46.16s CPU 1m47.70s WALL Reading dVscf from file dv Reading dynamics matrix from file al.dyn1 [elph_tetra] Lowest band which contains FS : 2 [elph_tetra] Highest band which contains FS : 3 [elph_tetra] # of bands which contains FS : 2 Tetrahedron method DOS = 2.720594 states/spin/Ry/Unit Cell at Ef= 7.970588 eV double delta at Ef = 11.768724 lambda( 1)= 0.2178 gamma= 2.25 GHz lambda( 2)= 0.2178 gamma= 2.25 GHz lambda( 3)= 0.1554 gamma= 5.56 GHz 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 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 941 Title: Al electron-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= 4352 (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 = 18.1 total cpu time spent up to now is 353.7 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.9706 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.5441187E+01 Al electron-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= 4352 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 PHONON : 6m32.72s CPU 6m38.45s WALL Reading dVscf from file dv Reading dynamics matrix from file al.dyn2 [elph_tetra] Lowest band which contains FS : 2 [elph_tetra] Highest band which contains FS : 3 [elph_tetra] # of bands which contains FS : 2 Tetrahedron method DOS = 2.720594 states/spin/Ry/Unit Cell at Ef= 7.970588 eV double delta at Ef = 15.327448 lambda( 1)= 0.0224 gamma= 0.94 GHz lambda( 2)= 0.1269 gamma= 7.46 GHz lambda( 3)= 0.2291 gamma= 35.83 GHz 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 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 electron-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= 4352 (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 = 18.1 total cpu time spent up to now is 610.8 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.9706 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.5441187E+01 Al electron-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= 4352 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 PHONON : 11m40.98s CPU 11m51.21s WALL Reading dVscf from file dv Reading dynamics matrix from file al.dyn3 [elph_tetra] Lowest band which contains FS : 2 [elph_tetra] Highest band which contains FS : 3 [elph_tetra] # of bands which contains FS : 2 Tetrahedron method DOS = 2.720594 states/spin/Ry/Unit Cell at Ef= 7.970588 eV double delta at Ef = 16.261603 lambda( 1)= 0.0898 gamma= 5.03 GHz lambda( 2)= 0.0866 gamma= 6.79 GHz lambda( 3)= 0.1818 gamma= 42.57 GHz 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 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 893 Title: Al electron-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= 4352 (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 = 18.1 total cpu time spent up to now is 868.1 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.9706 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.5441187E+01 Al electron-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= 4352 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 PHONON : 16m48.71s CPU 17m 3.71s WALL Reading dVscf from file dv Reading dynamics matrix from file al.dyn4 [elph_tetra] Lowest band which contains FS : 2 [elph_tetra] Highest band which contains FS : 3 [elph_tetra] # of bands which contains FS : 2 Tetrahedron method DOS = 2.720594 states/spin/Ry/Unit Cell at Ef= 7.970588 eV double delta at Ef = 21.576804 lambda( 1)= 0.2132 gamma= 6.84 GHz lambda( 2)= 0.1629 gamma= 5.61 GHz lambda( 3)= 0.3226 gamma= 33.92 GHz 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 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 941 Title: Al electron-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= 4352 (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 = 18.2 total cpu time spent up to now is 1126.0 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.9706 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.5441187E+01 Al electron-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= 4352 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 PHONON : 21m57.03s CPU 22m16.71s WALL Reading dVscf from file dv Reading dynamics matrix from file al.dyn5 [elph_tetra] Lowest band which contains FS : 2 [elph_tetra] Highest band which contains FS : 3 [elph_tetra] # of bands which contains FS : 2 Tetrahedron method DOS = 2.720594 states/spin/Ry/Unit Cell at Ef= 7.970588 eV double delta at Ef = 13.351868 lambda( 1)= 0.1040 gamma= 6.41 GHz lambda( 2)= 0.0721 gamma= 5.56 GHz lambda( 3)= 0.1985 gamma= 36.08 GHz 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 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 electron-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= 8192 (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 = 18.0 total cpu time spent up to now is 1609.0 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.9706 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.5441187E+01 Al electron-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= 8192 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 PHONON : 31m 6.56s CPU 31m34.62s WALL Reading dVscf from file dv Reading dynamics matrix from file al.dyn6 [elph_tetra] Lowest band which contains FS : 2 [elph_tetra] Highest band which contains FS : 3 [elph_tetra] # of bands which contains FS : 2 Tetrahedron method DOS = 2.720594 states/spin/Ry/Unit Cell at Ef= 7.970588 eV double delta at Ef = 15.162461 lambda( 1)= 0.1291 gamma= 11.81 GHz lambda( 2)= 0.1171 gamma= 17.83 GHz lambda( 3)= 0.1580 gamma= 32.43 GHz 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 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 electron-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= 8192 (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 = 18.0 total cpu time spent up to now is 2088.9 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.9706 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.5441187E+01 Al electron-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= 8192 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 PHONON : 40m42.65s CPU 41m19.05s WALL Reading dVscf from file dv Reading dynamics matrix from file al.dyn7 [elph_tetra] Lowest band which contains FS : 2 [elph_tetra] Highest band which contains FS : 3 [elph_tetra] # of bands which contains FS : 2 Tetrahedron method DOS = 2.720594 states/spin/Ry/Unit Cell at Ef= 7.970588 eV double delta at Ef = 14.097339 lambda( 1)= 0.0571 gamma= 3.75 GHz lambda( 2)= 0.0765 gamma= 7.98 GHz lambda( 3)= 0.1933 gamma= 39.58 GHz 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 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 301 301 127 3479 3479 965 Title: Al electron-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= 4352 (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 = 18.1 total cpu time spent up to now is 2348.1 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.9706 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.5441187E+01 Al electron-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= 4352 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 PHONON : 46m21.13s CPU 47m 2.51s WALL Reading dVscf from file dv Reading dynamics matrix from file al.dyn8 [elph_tetra] Lowest band which contains FS : 2 [elph_tetra] Highest band which contains FS : 3 [elph_tetra] # of bands which contains FS : 2 Tetrahedron method DOS = 2.720594 states/spin/Ry/Unit Cell at Ef= 7.970588 eV double delta at Ef = 12.099946 lambda( 1)= 0.0884 gamma= 7.70 GHz lambda( 2)= 0.0961 gamma= 10.22 GHz lambda( 3)= 0.1584 gamma= 36.81 GHz 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 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 941 Title: Al electron-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= 1632 (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 = 18.3 total cpu time spent up to now is 2448.0 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.9706 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.5441187E+01 Al electron-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= 1632 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 PHONON : 48m40.68s CPU 49m24.10s WALL Reading dVscf from file dv Reading dynamics matrix from file al.dyn9 [elph_tetra] Lowest band which contains FS : 2 [elph_tetra] Highest band which contains FS : 3 [elph_tetra] # of bands which contains FS : 2 Tetrahedron method DOS = 2.720594 states/spin/Ry/Unit Cell at Ef= 7.970588 eV double delta at Ef = 13.741591 lambda( 1)= 0.0402 gamma= 1.88 GHz lambda( 2)= 0.0402 gamma= 1.88 GHz lambda( 3)= 0.2123 gamma= 44.40 GHz 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 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 electron-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= 4352 (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 = 18.1 total cpu time spent up to now is 2707.1 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.9706 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.5441187E+01 Al electron-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= 4352 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 PHONON : 53m30.56s CPU 54m18.30s WALL Reading dVscf from file dv Reading dynamics matrix from file al.dyn10 [elph_tetra] Lowest band which contains FS : 2 [elph_tetra] Highest band which contains FS : 3 [elph_tetra] # of bands which contains FS : 2 Tetrahedron method DOS = 2.720594 states/spin/Ry/Unit Cell at Ef= 7.970588 eV double delta at Ef = 13.069289 lambda( 1)= 0.0426 gamma= 3.18 GHz lambda( 2)= 0.1310 gamma= 19.77 GHz lambda( 3)= 0.1600 gamma= 34.31 GHz 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 init_run : 5.10s CPU 5.13s WALL ( 10 calls) electrons : 2630.85s CPU 2669.40s WALL ( 10 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 10 calls) potinit : 0.12s CPU 0.12s WALL ( 10 calls) Called by electrons: c_bands : 2621.12s CPU 2659.65s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 11 calls) newd : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 23.34s CPU 24.23s WALL ( 181408 calls) cegterg : 2431.72s CPU 2463.87s WALL ( 56839 calls) Called by sum_band: Called by *egterg: h_psi : 2186.59s CPU 2217.64s WALL ( 930388 calls) s_psi : 31.75s CPU 30.36s WALL ( 930388 calls) g_psi : 13.05s CPU 13.23s WALL ( 827789 calls) cdiaghg : 90.19s CPU 90.40s WALL ( 873549 calls) Called by h_psi: h_psi:pot : 2180.73s CPU 2208.99s WALL ( 930388 calls) h_psi:calbec : 35.97s CPU 34.95s WALL ( 930388 calls) vloc_psi : 2112.33s CPU 2140.18s WALL ( 930388 calls) add_vuspsi : 31.25s CPU 30.66s WALL ( 930388 calls) General routines calbec : 47.71s CPU 45.92s WALL ( 1182068 calls) fft : 0.08s CPU 0.08s WALL ( 242 calls) ffts : 19.37s CPU 20.08s WALL ( 68670 calls) fftw : 2382.99s CPU 2415.08s WALL ( 9284976 calls) davcio : 6.70s CPU 6.91s WALL ( 294236 calls) Parallel routines fft_scatter : 98.90s CPU 114.53s WALL ( 9353888 calls) PHONON : 54m 5.49s CPU 54m53.70s WALL INITIALIZATION: phq_setup : 7.68s CPU 7.71s WALL ( 10 calls) phq_init : 200.42s CPU 204.19s WALL ( 10 calls) phq_init : 200.42s CPU 204.19s WALL ( 10 calls) set_drhoc : 0.83s CPU 0.83s WALL ( 10 calls) init_vloc : 0.02s CPU 0.02s WALL ( 11 calls) init_us_1 : 2.31s CPU 2.32s WALL ( 11 calls) newd : 0.03s CPU 0.03s WALL ( 11 calls) dvanqq : 0.35s CPU 0.36s WALL ( 20 calls) drho : 190.26s CPU 193.37s WALL ( 10 calls) dvqpsi_us : 271.72s CPU 276.26s WALL ( 68640 calls) addusddens : 0.16s CPU 0.17s WALL ( 28 calls) newdq : 0.14s CPU 0.15s WALL ( 28 calls) adddvscf : 3.66s CPU 3.49s WALL ( 68640 calls) dvqpsi_us : 271.72s CPU 276.26s WALL ( 68640 calls) dvqpsi_us_on : 17.59s CPU 17.62s WALL ( 68640 calls) h_psi : 2186.59s CPU 2217.64s WALL ( 930388 calls) h_psi : 2186.59s CPU 2217.64s WALL ( 930388 calls) add_vuspsi : 31.25s CPU 30.66s WALL ( 930388 calls) addusdbec : 3.62s CPU 3.80s WALL ( 68640 calls) General routines calbec : 47.71s CPU 45.92s WALL ( 1182068 calls) fft : 0.08s CPU 0.08s WALL ( 242 calls) ffts : 19.37s CPU 20.08s WALL ( 68670 calls) fftw : 2382.99s CPU 2415.08s WALL ( 9284976 calls) davcio : 6.70s CPU 6.91s WALL ( 294236 calls) PHONON : 54m 5.49s CPU 54m53.70s WALL This run was terminated on: 5:37:54 19Oct2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=