Program PHONON v.5.4.0 starts on 7Aug2016 at 17: 8:42 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 HOST : @host@ ARCH : x86_64 CC : icc CPP : cpp F90 : mpif90 F77 : ifort DFLAGS : -D__INTEL -D__DFTI -D__MPI -D__PARA -D__SCALAPACK BLAS LIBS : -lmkl_intel_lp64 -lmkl_sequential -lmkl_core LAPACK LIBS : FFT LIBS : -lfftw3xf_intel MASS LIBS : Parallel version (MPI), running on 2 processors K-points division: npool = 2 Reading data from directory: /home/kawamura/programs/QE/dfpttetra/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 [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 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: /home/kawamura/programs/QE/dfpttetra/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 6479f6627750700cef6db36d98bbe09a Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 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) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 495, 6) NL pseudopotentials 0.06 Mb ( 495, 8) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.03 Mb ( 3479) G-vector shells 0.00 Mb ( 76) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 495, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 8, 6) Check: negative/imaginary core charge= -0.000013 0.000000 The potential is recalculated from file : /home/kawamura/programs/QE/dfpttetra/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 36.6 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] : 0.5441188E+01 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: /home/kawamura/programs/QE/dfpttetra/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 6479f6627750700cef6db36d98bbe09a Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 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 : 41.41s CPU 42.32s 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= 7.970587 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 Calculation of q = -0.3750000 0.3750000 -0.1250000 [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 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: /home/kawamura/programs/QE/dfpttetra/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 6479f6627750700cef6db36d98bbe09a Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 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) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 495, 6) NL pseudopotentials 0.06 Mb ( 495, 8) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.03 Mb ( 3479) G-vector shells 0.00 Mb ( 76) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 495, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 8, 6) Check: negative/imaginary core charge= -0.000013 0.000000 The potential is recalculated from file : /home/kawamura/programs/QE/dfpttetra/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 131.3 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] : 0.5441188E+01 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: /home/kawamura/programs/QE/dfpttetra/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 6479f6627750700cef6db36d98bbe09a Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 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 : 2m27.69s CPU 2m31.88s 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= 7.970587 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 Calculation of q = 0.3750000 -0.3750000 0.6250000 [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 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: /home/kawamura/programs/QE/dfpttetra/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 6479f6627750700cef6db36d98bbe09a Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 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) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 495, 6) NL pseudopotentials 0.06 Mb ( 495, 8) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.03 Mb ( 3479) G-vector shells 0.00 Mb ( 76) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 495, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 8, 6) Check: negative/imaginary core charge= -0.000013 0.000000 The potential is recalculated from file : /home/kawamura/programs/QE/dfpttetra/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 = 18.2 total cpu time spent up to now is 228.8 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] : 0.5441188E+01 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: /home/kawamura/programs/QE/dfpttetra/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 6479f6627750700cef6db36d98bbe09a Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 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 : 4m20.16s CPU 4m27.56s 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= 7.970587 eV double delta at Ef = 16.261604 lambda( 1)= 0.0897 gamma= 5.03 GHz lambda( 2)= 0.0866 gamma= 6.79 GHz lambda( 3)= 0.1819 gamma= 42.57 GHz Calculation of q = 0.1250000 -0.1250000 0.3750000 [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 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: /home/kawamura/programs/QE/dfpttetra/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 6479f6627750700cef6db36d98bbe09a Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 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) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 495, 6) NL pseudopotentials 0.06 Mb ( 495, 8) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.03 Mb ( 3479) G-vector shells 0.00 Mb ( 76) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 495, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 8, 6) Check: negative/imaginary core charge= -0.000013 0.000000 The potential is recalculated from file : /home/kawamura/programs/QE/dfpttetra/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 = 18.2 total cpu time spent up to now is 322.8 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] : 0.5441188E+01 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: /home/kawamura/programs/QE/dfpttetra/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 6479f6627750700cef6db36d98bbe09a Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 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 : 6m 9.27s CPU 6m19.65s 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= 7.970587 eV double delta at Ef = 21.576809 lambda( 1)= 0.2132 gamma= 6.84 GHz lambda( 2)= 0.1629 gamma= 5.61 GHz lambda( 3)= 0.3227 gamma= 33.92 GHz Calculation of q = -0.1250000 0.6250000 0.1250000 [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 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: /home/kawamura/programs/QE/dfpttetra/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 6479f6627750700cef6db36d98bbe09a Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 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) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 495, 6) NL pseudopotentials 0.06 Mb ( 495, 8) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.03 Mb ( 3479) G-vector shells 0.00 Mb ( 76) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 495, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 8, 6) Check: negative/imaginary core charge= -0.000013 0.000000 The potential is recalculated from file : /home/kawamura/programs/QE/dfpttetra/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 = 18.1 total cpu time spent up to now is 416.7 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] : 0.5441188E+01 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: /home/kawamura/programs/QE/dfpttetra/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 6479f6627750700cef6db36d98bbe09a Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 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 : 7m58.37s CPU 8m11.63s 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= 7.970587 eV double delta at Ef = 13.351869 lambda( 1)= 0.1040 gamma= 6.41 GHz lambda( 2)= 0.0721 gamma= 5.56 GHz lambda( 3)= 0.1982 gamma= 36.07 GHz Calculation of q = 0.6250000 -0.1250000 0.8750000 [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 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: /home/kawamura/programs/QE/dfpttetra/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 6479f6627750700cef6db36d98bbe09a Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 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) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 495, 6) NL pseudopotentials 0.06 Mb ( 495, 8) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.03 Mb ( 3479) G-vector shells 0.00 Mb ( 76) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 495, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 8, 6) Check: negative/imaginary core charge= -0.000013 0.000000 The potential is recalculated from file : /home/kawamura/programs/QE/dfpttetra/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 594.9 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] : 0.5441188E+01 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: /home/kawamura/programs/QE/dfpttetra/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 6479f6627750700cef6db36d98bbe09a Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 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 : 11m17.91s CPU 11m37.62s 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= 7.970587 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 Calculation of q = 0.3750000 0.1250000 0.6250000 [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 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: /home/kawamura/programs/QE/dfpttetra/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 6479f6627750700cef6db36d98bbe09a Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 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) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 495, 6) NL pseudopotentials 0.06 Mb ( 495, 8) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.03 Mb ( 3479) G-vector shells 0.00 Mb ( 76) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 495, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 8, 6) Check: negative/imaginary core charge= -0.000013 0.000000 The potential is recalculated from file : /home/kawamura/programs/QE/dfpttetra/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 759.1 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] : 0.5441188E+01 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: /home/kawamura/programs/QE/dfpttetra/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 6479f6627750700cef6db36d98bbe09a Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 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 : 14m36.23s CPU 14m54.63s 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= 7.970587 eV double delta at Ef = 14.097340 lambda( 1)= 0.0571 gamma= 3.75 GHz lambda( 2)= 0.0765 gamma= 7.98 GHz lambda( 3)= 0.1933 gamma= 39.58 GHz Calculation of q = -0.1250000 -0.8750000 0.1250000 [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 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: /home/kawamura/programs/QE/dfpttetra/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 6479f6627750700cef6db36d98bbe09a Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 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) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 495, 6) NL pseudopotentials 0.06 Mb ( 495, 8) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.03 Mb ( 3479) G-vector shells 0.00 Mb ( 76) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 495, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 8, 6) Check: negative/imaginary core charge= -0.000013 0.000000 The potential is recalculated from file : /home/kawamura/programs/QE/dfpttetra/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 856.3 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] : 0.5441188E+01 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: /home/kawamura/programs/QE/dfpttetra/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 6479f6627750700cef6db36d98bbe09a Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 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 : 16m32.29s CPU 16m53.99s 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= 7.970587 eV double delta at Ef = 12.099945 lambda( 1)= 0.0884 gamma= 7.70 GHz lambda( 2)= 0.0961 gamma= 10.22 GHz lambda( 3)= 0.1584 gamma= 36.81 GHz Calculation of q = -0.3750000 0.3750000 0.3750000 [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 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: /home/kawamura/programs/QE/dfpttetra/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 6479f6627750700cef6db36d98bbe09a Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 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) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 495, 6) NL pseudopotentials 0.06 Mb ( 495, 8) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.03 Mb ( 3479) G-vector shells 0.00 Mb ( 76) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 495, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 8, 6) Check: negative/imaginary core charge= -0.000013 0.000000 The potential is recalculated from file : /home/kawamura/programs/QE/dfpttetra/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 895.2 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] : 0.5441188E+01 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: /home/kawamura/programs/QE/dfpttetra/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 6479f6627750700cef6db36d98bbe09a Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 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 : 17m20.10s CPU 17m43.17s 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= 7.970587 eV double delta at Ef = 13.741589 lambda( 1)= 0.0402 gamma= 1.88 GHz lambda( 2)= 0.0402 gamma= 1.88 GHz lambda( 3)= 0.2123 gamma= 44.40 GHz Calculation of q = 0.3750000 -0.3750000 1.1250000 [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 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: /home/kawamura/programs/QE/dfpttetra/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 6479f6627750700cef6db36d98bbe09a Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 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) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 495, 6) NL pseudopotentials 0.06 Mb ( 495, 8) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.03 Mb ( 3479) G-vector shells 0.00 Mb ( 76) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 495, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 8, 6) Check: negative/imaginary core charge= -0.000013 0.000000 The potential is recalculated from file : /home/kawamura/programs/QE/dfpttetra/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 985.9 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] : 0.5441188E+01 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: /home/kawamura/programs/QE/dfpttetra/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 6479f6627750700cef6db36d98bbe09a Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 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 : 19m 1.29s CPU 19m27.83s 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= 7.970587 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)= 0.1601 gamma= 34.31 GHz init_run : 3.64s CPU 3.66s WALL ( 10 calls) electrons : 914.66s CPU 933.02s WALL ( 10 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 10 calls) potinit : 0.15s CPU 0.15s WALL ( 10 calls) Called by electrons: c_bands : 901.08s CPU 919.40s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) newd : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 9.89s CPU 8.71s WALL ( 90704 calls) cegterg : 776.21s CPU 790.22s WALL ( 29492 calls) Called by sum_band: Called by *egterg: h_psi : 637.23s CPU 648.32s WALL ( 483767 calls) s_psi : 10.92s CPU 11.05s WALL ( 483767 calls) g_psi : 6.28s CPU 8.45s WALL ( 431395 calls) cdiaghg : 79.28s CPU 74.00s WALL ( 454275 calls) Called by h_psi: h_psi:pot : 634.00s CPU 644.55s WALL ( 483767 calls) h_psi:calbec : 9.37s CPU 14.00s WALL ( 483767 calls) add_vuspsi : 10.84s CPU 11.52s WALL ( 483767 calls) General routines calbec : 13.06s CPU 17.10s WALL ( 609607 calls) fft : 0.04s CPU 0.04s WALL ( 242 calls) ffts : 6.43s CPU 6.06s WALL ( 34350 calls) fftw : 706.42s CPU 658.11s WALL ( 4763048 calls) davcio : 3.01s CPU 4.84s WALL ( 147148 calls) Parallel routines fft_scatter : 54.50s CPU 60.03s WALL ( 4797640 calls) PHONON : 19m11.54s CPU 19m38.32s WALL INITIALIZATION: phq_setup : 4.54s CPU 4.56s WALL ( 10 calls) phq_init : 67.65s CPU 70.28s WALL ( 10 calls) phq_init : 67.65s CPU 70.28s WALL ( 10 calls) set_drhoc : 0.64s CPU 0.65s WALL ( 10 calls) init_vloc : 0.01s CPU 0.01s WALL ( 11 calls) init_us_1 : 2.04s CPU 2.05s WALL ( 11 calls) newd : 0.02s CPU 0.02s WALL ( 11 calls) dvanqq : 0.25s CPU 0.25s WALL ( 20 calls) drho : 63.68s CPU 65.93s WALL ( 10 calls) dvqpsi_us : 80.49s CPU 81.74s WALL ( 34320 calls) addusddens : 0.10s CPU 0.10s WALL ( 28 calls) newdq : 0.09s CPU 0.09s WALL ( 28 calls) adddvscf : 0.76s CPU 1.05s WALL ( 34320 calls) dvqpsi_us : 80.49s CPU 81.74s WALL ( 34320 calls) dvqpsi_us_on : 8.19s CPU 7.66s WALL ( 34320 calls) add_vuspsi : 10.84s CPU 11.52s WALL ( 483767 calls) addusdbec : 1.80s CPU 1.73s WALL ( 34320 calls) General routines calbec : 13.06s CPU 17.10s WALL ( 609607 calls) fft : 0.04s CPU 0.04s WALL ( 242 calls) ffts : 6.43s CPU 6.06s WALL ( 34350 calls) fftw : 706.42s CPU 658.11s WALL ( 4763048 calls) davcio : 3.01s CPU 4.84s WALL ( 147148 calls) PHONON : 19m11.54s CPU 19m38.32s WALL This run was terminated on: 17:28:20 7Aug2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=