Program PHONON v.5.4.0 starts on 7Aug2016 at 17: 0:29 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 821 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= 240 (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 0.04 Mb ( 489, 6) NL pseudopotentials 0.06 Mb ( 489, 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 ( 489, 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 = 18.1 total cpu time spent up to now is 4.7 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.8971 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.4137253E+01 bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 150.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.62822 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( -0.1250000 0.1250000 0.1250000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 240 PseudoPot. # 1 for Al read from file: /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 Alpha used in Ewald sum = 1.7000 PHONON : 6.26s CPU 6.43s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 7.0 secs av.it.: 1.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.147E-01 iter # 2 total cpu time : 7.7 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.877E+02 iter # 3 total cpu time : 8.4 secs av.it.: 2.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.101E-03 iter # 4 total cpu time : 8.9 secs av.it.: 1.6 thresh= 3.319E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.512E-08 iter # 5 total cpu time : 9.6 secs av.it.: 3.2 thresh= 1.585E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.152E-06 iter # 6 total cpu time : 10.1 secs av.it.: 1.4 thresh= 1.467E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.429E-09 iter # 7 total cpu time : 10.7 secs av.it.: 2.4 thresh= 8.619E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.911E-12 iter # 8 total cpu time : 11.3 secs av.it.: 2.9 thresh= 2.431E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.133E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 12.3 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.635E-07 iter # 2 total cpu time : 13.7 secs av.it.: 2.7 thresh= 6.029E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.679E-08 iter # 3 total cpu time : 14.9 secs av.it.: 2.8 thresh= 1.637E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.084E-11 iter # 4 total cpu time : 16.3 secs av.it.: 3.0 thresh= 9.531E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.454E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 8 List of q in the star: 1 -0.125000000 0.125000000 0.125000000 2 0.125000000 0.125000000 0.125000000 3 -0.125000000 -0.125000000 0.125000000 4 0.125000000 -0.125000000 -0.125000000 5 -0.125000000 0.125000000 -0.125000000 6 0.125000000 0.125000000 -0.125000000 7 0.125000000 -0.125000000 0.125000000 8 -0.125000000 -0.125000000 -0.125000000 Diagonalizing the dynamical matrix q = ( -0.125000000 0.125000000 0.125000000 ) ************************************************************************** freq ( 1) = 1.994398 [THz] = 66.525944 [cm-1] freq ( 2) = 1.994398 [THz] = 66.525944 [cm-1] freq ( 3) = 3.709811 [THz] = 123.745970 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: freq ( 1 - 2) = 66.5 [cm-1] --> E L_3 freq ( 3 - 3) = 123.7 [cm-1] --> A_1 L_1 Calculation of q = -0.3750000 0.3750000 -0.1250000 [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= 576 (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 0.04 Mb ( 489, 6) NL pseudopotentials 0.06 Mb ( 489, 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 ( 489, 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 = 17.7 total cpu time spent up to now is 15.5 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.8971 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.4137253E+01 bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 150.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.62822 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( -0.3750000 0.3750000 -0.1250000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 576 PseudoPot. # 1 for Al read from file: /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 Alpha used in Ewald sum = 1.7000 PHONON : 27.86s CPU 28.63s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 29.9 secs av.it.: 1.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.474E-05 iter # 2 total cpu time : 31.5 secs av.it.: 2.5 thresh= 5.894E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.220E-04 iter # 3 total cpu time : 32.8 secs av.it.: 2.0 thresh= 2.054E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.894E-08 iter # 4 total cpu time : 34.4 secs av.it.: 2.9 thresh= 3.145E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.703E-09 iter # 5 total cpu time : 36.0 secs av.it.: 2.8 thresh= 4.127E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.905E-11 iter # 6 total cpu time : 37.7 secs av.it.: 2.9 thresh= 8.310E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.963E-10 iter # 7 total cpu time : 39.2 secs av.it.: 2.1 thresh= 2.228E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.434E-12 iter # 8 total cpu time : 41.0 secs av.it.: 2.9 thresh= 1.560E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.289E-12 iter # 9 total cpu time : 42.4 secs av.it.: 2.4 thresh= 1.135E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.164E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 43.9 secs av.it.: 1.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.002E-04 iter # 2 total cpu time : 45.6 secs av.it.: 2.5 thresh= 3.000E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.138E-02 iter # 3 total cpu time : 47.0 secs av.it.: 2.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.946E-08 iter # 4 total cpu time : 48.8 secs av.it.: 3.1 thresh= 2.991E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.467E-09 iter # 5 total cpu time : 50.4 secs av.it.: 2.7 thresh= 8.042E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.136E-10 iter # 6 total cpu time : 52.1 secs av.it.: 2.9 thresh= 1.066E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.345E-12 iter # 7 total cpu time : 53.9 secs av.it.: 2.8 thresh= 1.829E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.788E-12 iter # 8 total cpu time : 55.4 secs av.it.: 2.3 thresh= 2.605E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.619E-12 iter # 9 total cpu time : 56.8 secs av.it.: 2.2 thresh= 2.149E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.816E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 58.2 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.400E-06 iter # 2 total cpu time : 59.8 secs av.it.: 2.5 thresh= 1.183E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.043E-07 iter # 3 total cpu time : 61.3 secs av.it.: 2.6 thresh= 3.229E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.621E-10 iter # 4 total cpu time : 62.9 secs av.it.: 2.8 thresh= 1.903E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.421E-12 iter # 5 total cpu time : 64.6 secs av.it.: 3.0 thresh= 1.192E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.756E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 24 List of q in the star: 1 -0.375000000 0.375000000 -0.125000000 2 0.125000000 0.375000000 0.375000000 3 -0.375000000 -0.125000000 0.375000000 4 0.375000000 0.375000000 -0.125000000 5 -0.375000000 -0.375000000 -0.125000000 6 -0.125000000 -0.375000000 -0.375000000 7 0.125000000 -0.375000000 0.375000000 8 -0.125000000 0.375000000 0.375000000 9 0.125000000 0.375000000 -0.375000000 10 0.375000000 -0.125000000 0.375000000 11 0.375000000 0.125000000 -0.375000000 12 -0.375000000 -0.125000000 -0.375000000 13 -0.375000000 0.125000000 0.375000000 14 0.375000000 -0.125000000 -0.375000000 15 0.375000000 -0.375000000 -0.125000000 16 0.375000000 0.125000000 0.375000000 17 -0.375000000 0.125000000 -0.375000000 18 -0.125000000 -0.375000000 0.375000000 19 -0.125000000 0.375000000 -0.375000000 20 0.375000000 0.375000000 0.125000000 21 0.125000000 -0.375000000 -0.375000000 22 0.375000000 -0.375000000 0.125000000 23 -0.375000000 0.375000000 0.125000000 24 -0.375000000 -0.375000000 0.125000000 Diagonalizing the dynamical matrix q = ( -0.375000000 0.375000000 -0.125000000 ) ************************************************************************** freq ( 1) = 4.014891 [THz] = 133.922333 [cm-1] freq ( 2) = 4.758046 [THz] = 158.711345 [cm-1] freq ( 3) = 7.759366 [THz] = 258.824573 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1 - 1) = 133.9 [cm-1] --> A'' freq ( 2 - 2) = 158.7 [cm-1] --> A' freq ( 3 - 3) = 258.8 [cm-1] --> A' Calculation of q = 0.3750000 -0.3750000 0.6250000 [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= 576 (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 0.04 Mb ( 489, 6) NL pseudopotentials 0.06 Mb ( 489, 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 ( 489, 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 = 17.6 total cpu time spent up to now is 27.0 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.8971 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.4137253E+01 bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 150.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.62822 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.3750000 -0.3750000 0.6250000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 576 PseudoPot. # 1 for Al read from file: /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 Alpha used in Ewald sum = 1.7000 PHONON : 1m15.11s CPU 1m17.51s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 78.8 secs av.it.: 1.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.328E-05 iter # 2 total cpu time : 80.5 secs av.it.: 2.6 thresh= 4.825E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.419E-05 iter # 3 total cpu time : 82.0 secs av.it.: 2.3 thresh= 5.847E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.028E-07 iter # 4 total cpu time : 83.7 secs av.it.: 2.9 thresh= 3.207E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.464E-08 iter # 5 total cpu time : 85.2 secs av.it.: 2.5 thresh= 1.861E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.465E-11 iter # 6 total cpu time : 86.9 secs av.it.: 3.2 thresh= 4.965E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.757E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 88.3 secs av.it.: 1.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.934E-05 iter # 2 total cpu time : 89.9 secs av.it.: 2.6 thresh= 5.417E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.598E-05 iter # 3 total cpu time : 91.4 secs av.it.: 2.4 thresh= 5.998E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.690E-07 iter # 4 total cpu time : 93.2 secs av.it.: 2.8 thresh= 6.074E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.731E-08 iter # 5 total cpu time : 94.8 secs av.it.: 2.7 thresh= 1.932E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.250E-11 iter # 6 total cpu time : 96.6 secs av.it.: 3.2 thresh= 4.743E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.572E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 98.0 secs av.it.: 1.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.298E-06 iter # 2 total cpu time : 99.5 secs av.it.: 2.6 thresh= 1.139E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.045E-07 iter # 3 total cpu time : 101.1 secs av.it.: 2.6 thresh= 3.232E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.314E-10 iter # 4 total cpu time : 102.8 secs av.it.: 2.8 thresh= 1.521E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.805E-12 iter # 5 total cpu time : 104.5 secs av.it.: 2.9 thresh= 1.675E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.326E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 24 List of q in the star: 1 0.375000000 -0.375000000 0.625000000 2 -0.625000000 -0.375000000 -0.375000000 3 0.375000000 0.625000000 -0.375000000 4 -0.375000000 -0.375000000 0.625000000 5 0.375000000 0.375000000 0.625000000 6 0.625000000 0.375000000 0.375000000 7 -0.625000000 0.375000000 -0.375000000 8 0.625000000 -0.375000000 -0.375000000 9 -0.625000000 -0.375000000 0.375000000 10 -0.375000000 0.625000000 -0.375000000 11 -0.375000000 -0.625000000 0.375000000 12 0.375000000 0.625000000 0.375000000 13 0.375000000 -0.625000000 -0.375000000 14 -0.375000000 0.625000000 0.375000000 15 -0.375000000 0.375000000 0.625000000 16 -0.375000000 -0.625000000 -0.375000000 17 0.375000000 -0.625000000 0.375000000 18 0.625000000 0.375000000 -0.375000000 19 0.625000000 -0.375000000 0.375000000 20 -0.375000000 -0.375000000 -0.625000000 21 -0.625000000 0.375000000 0.375000000 22 -0.375000000 0.375000000 -0.625000000 23 0.375000000 -0.375000000 -0.625000000 24 0.375000000 0.375000000 -0.625000000 Diagonalizing the dynamical matrix q = ( 0.375000000 -0.375000000 0.625000000 ) ************************************************************************** freq ( 1) = 4.642875 [THz] = 154.869625 [cm-1] freq ( 2) = 5.494306 [THz] = 183.270317 [cm-1] freq ( 3) = 9.492292 [THz] = 316.628773 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1 - 1) = 154.9 [cm-1] --> A'' freq ( 2 - 2) = 183.3 [cm-1] --> A' freq ( 3 - 3) = 316.6 [cm-1] --> A' Calculation of q = 0.1250000 -0.1250000 0.3750000 [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= 576 (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 0.04 Mb ( 489, 6) NL pseudopotentials 0.06 Mb ( 489, 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 ( 489, 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 = 17.7 total cpu time spent up to now is 39.2 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.8971 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.4137253E+01 bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 150.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.62822 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.1250000 -0.1250000 0.3750000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 576 PseudoPot. # 1 for Al read from file: /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 Alpha used in Ewald sum = 1.7000 PHONON : 1m54.28s CPU 1m58.03s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 119.4 secs av.it.: 1.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.318E-03 iter # 2 total cpu time : 121.1 secs av.it.: 2.5 thresh= 6.571E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.828E-01 iter # 3 total cpu time : 122.7 secs av.it.: 2.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.627E-07 iter # 4 total cpu time : 124.5 secs av.it.: 3.0 thresh= 4.034E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.689E-09 iter # 5 total cpu time : 126.1 secs av.it.: 2.7 thresh= 8.769E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.198E-11 iter # 6 total cpu time : 128.0 secs av.it.: 3.1 thresh= 3.462E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.515E-10 iter # 7 total cpu time : 129.4 secs av.it.: 1.8 thresh= 1.231E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.044E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 130.9 secs av.it.: 1.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.422E-03 iter # 2 total cpu time : 132.5 secs av.it.: 2.5 thresh= 3.771E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.018E-02 iter # 3 total cpu time : 134.0 secs av.it.: 2.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.195E-07 iter # 4 total cpu time : 135.8 secs av.it.: 3.1 thresh= 3.457E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.698E-09 iter # 5 total cpu time : 137.3 secs av.it.: 2.7 thresh= 8.774E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.201E-09 iter # 6 total cpu time : 138.9 secs av.it.: 2.1 thresh= 3.465E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.704E-10 iter # 7 total cpu time : 140.4 secs av.it.: 2.4 thresh= 1.644E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.397E-12 iter # 8 total cpu time : 142.1 secs av.it.: 2.8 thresh= 1.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.192E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 143.4 secs av.it.: 1.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.361E-06 iter # 2 total cpu time : 145.2 secs av.it.: 2.5 thresh= 1.167E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.077E-07 iter # 3 total cpu time : 146.8 secs av.it.: 2.6 thresh= 3.281E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.334E-10 iter # 4 total cpu time : 148.6 secs av.it.: 2.9 thresh= 1.528E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.698E-12 iter # 5 total cpu time : 150.3 secs av.it.: 2.8 thresh= 1.923E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.223E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 24 List of q in the star: 1 0.125000000 -0.125000000 0.375000000 2 -0.375000000 -0.125000000 -0.125000000 3 0.125000000 0.375000000 -0.125000000 4 -0.125000000 -0.125000000 0.375000000 5 0.125000000 0.125000000 0.375000000 6 0.375000000 0.125000000 0.125000000 7 -0.375000000 0.125000000 -0.125000000 8 0.375000000 -0.125000000 -0.125000000 9 -0.375000000 -0.125000000 0.125000000 10 -0.125000000 0.375000000 -0.125000000 11 -0.125000000 -0.375000000 0.125000000 12 0.125000000 0.375000000 0.125000000 13 0.125000000 -0.375000000 -0.125000000 14 -0.125000000 0.375000000 0.125000000 15 -0.125000000 0.125000000 0.375000000 16 -0.125000000 -0.375000000 -0.125000000 17 0.125000000 -0.375000000 0.125000000 18 0.375000000 0.125000000 -0.125000000 19 0.375000000 -0.125000000 0.125000000 20 -0.125000000 -0.125000000 -0.375000000 21 -0.375000000 0.125000000 0.125000000 22 -0.125000000 0.125000000 -0.375000000 23 0.125000000 -0.125000000 -0.375000000 24 0.125000000 0.125000000 -0.375000000 Diagonalizing the dynamical matrix q = ( 0.125000000 -0.125000000 0.375000000 ) ************************************************************************** freq ( 1) = 3.513521 [THz] = 117.198450 [cm-1] freq ( 2) = 3.639394 [THz] = 121.397100 [cm-1] freq ( 3) = 6.360884 [THz] = 212.176265 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1 - 1) = 117.2 [cm-1] --> A'' freq ( 2 - 2) = 121.4 [cm-1] --> A' freq ( 3 - 3) = 212.2 [cm-1] --> A' Calculation of q = -0.1250000 0.6250000 0.1250000 [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= 576 (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 0.04 Mb ( 489, 6) NL pseudopotentials 0.06 Mb ( 489, 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 ( 489, 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 = 17.7 total cpu time spent up to now is 51.2 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.8971 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.4137253E+01 bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 150.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.62822 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( -0.1250000 0.6250000 0.1250000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 576 PseudoPot. # 1 for Al read from file: /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 Alpha used in Ewald sum = 1.7000 PHONON : 2m38.65s CPU 2m43.84s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 165.2 secs av.it.: 1.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.786E-05 iter # 2 total cpu time : 167.0 secs av.it.: 2.5 thresh= 8.238E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.521E-04 iter # 3 total cpu time : 168.5 secs av.it.: 2.1 thresh= 1.877E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.104E-08 iter # 4 total cpu time : 170.3 secs av.it.: 2.9 thresh= 2.665E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.122E-10 iter # 5 total cpu time : 172.1 secs av.it.: 2.9 thresh= 2.030E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.092E-11 iter # 6 total cpu time : 173.8 secs av.it.: 2.9 thresh= 3.304E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.244E-11 iter # 7 total cpu time : 175.4 secs av.it.: 2.4 thresh= 3.526E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.313E-12 iter # 8 total cpu time : 177.0 secs av.it.: 2.6 thresh= 1.820E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.473E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 178.5 secs av.it.: 1.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.921E-04 iter # 2 total cpu time : 180.3 secs av.it.: 2.5 thresh= 1.386E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.008E-03 iter # 3 total cpu time : 182.0 secs av.it.: 2.1 thresh= 3.175E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.356E-08 iter # 4 total cpu time : 183.7 secs av.it.: 2.9 thresh= 2.712E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.312E-09 iter # 5 total cpu time : 185.4 secs av.it.: 2.8 thresh= 3.622E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.403E-11 iter # 6 total cpu time : 187.2 secs av.it.: 3.0 thresh= 3.745E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.527E-11 iter # 7 total cpu time : 188.8 secs av.it.: 2.3 thresh= 3.907E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.789E-12 iter # 8 total cpu time : 190.4 secs av.it.: 2.6 thresh= 1.670E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.397E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 191.7 secs av.it.: 1.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.248E-06 iter # 2 total cpu time : 193.3 secs av.it.: 2.5 thresh= 1.117E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.092E-07 iter # 3 total cpu time : 194.9 secs av.it.: 2.6 thresh= 3.305E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.030E-10 iter # 4 total cpu time : 196.7 secs av.it.: 2.9 thresh= 1.015E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.097E-12 iter # 5 total cpu time : 198.6 secs av.it.: 2.8 thresh= 1.448E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.544E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 24 List of q in the star: 1 -0.125000000 0.625000000 0.125000000 2 -0.125000000 0.125000000 0.625000000 3 -0.625000000 0.125000000 0.125000000 4 0.625000000 0.125000000 0.125000000 5 -0.625000000 -0.125000000 0.125000000 6 0.125000000 -0.625000000 -0.125000000 7 -0.125000000 -0.625000000 0.125000000 8 0.125000000 0.625000000 0.125000000 9 -0.125000000 0.625000000 -0.125000000 10 0.125000000 0.125000000 0.625000000 11 0.125000000 -0.125000000 -0.625000000 12 -0.125000000 0.125000000 -0.625000000 13 -0.125000000 -0.125000000 0.625000000 14 0.625000000 0.125000000 -0.125000000 15 0.125000000 -0.625000000 0.125000000 16 0.625000000 -0.125000000 0.125000000 17 -0.625000000 -0.125000000 -0.125000000 18 0.125000000 -0.125000000 0.625000000 19 0.125000000 0.125000000 -0.625000000 20 0.125000000 0.625000000 -0.125000000 21 -0.125000000 -0.125000000 -0.625000000 22 -0.125000000 -0.625000000 -0.125000000 23 0.625000000 -0.125000000 -0.125000000 24 -0.625000000 0.125000000 -0.125000000 Diagonalizing the dynamical matrix q = ( -0.125000000 0.625000000 0.125000000 ) ************************************************************************** freq ( 1) = 4.871905 [THz] = 162.509256 [cm-1] freq ( 2) = 5.449163 [THz] = 181.764498 [cm-1] freq ( 3) = 8.369335 [THz] = 279.170953 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1 - 1) = 162.5 [cm-1] --> A'' freq ( 2 - 2) = 181.8 [cm-1] --> A' freq ( 3 - 3) = 279.2 [cm-1] --> A' 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= 1024 (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 0.04 Mb ( 489, 6) NL pseudopotentials 0.06 Mb ( 489, 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 ( 489, 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 = 17.6 total cpu time spent up to now is 72.2 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.8971 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.4137253E+01 bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 150.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.62822 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.6250000 -0.1250000 0.8750000 ) No symmetry! G cutoff = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 1024 PseudoPot. # 1 for Al read from file: /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 Alpha used in Ewald sum = 1.7000 PHONON : 3m34.84s CPU 3m42.02s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 224.6 secs av.it.: 1.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.351E-06 iter # 2 total cpu time : 227.7 secs av.it.: 2.7 thresh= 2.086E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.470E-06 iter # 3 total cpu time : 230.9 secs av.it.: 2.6 thresh= 1.212E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.774E-08 iter # 4 total cpu time : 234.5 secs av.it.: 2.8 thresh= 2.403E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.584E-09 iter # 5 total cpu time : 238.3 secs av.it.: 2.8 thresh= 7.472E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.534E-11 iter # 6 total cpu time : 241.7 secs av.it.: 3.1 thresh= 5.034E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.322E-12 iter # 7 total cpu time : 244.9 secs av.it.: 2.9 thresh= 1.150E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.021E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 247.8 secs av.it.: 1.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.893E-06 iter # 2 total cpu time : 250.8 secs av.it.: 2.6 thresh= 2.809E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.749E-06 iter # 3 total cpu time : 253.8 secs av.it.: 2.5 thresh= 1.936E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.871E-08 iter # 4 total cpu time : 257.0 secs av.it.: 2.8 thresh= 2.207E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.505E-09 iter # 5 total cpu time : 260.1 secs av.it.: 2.9 thresh= 3.880E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.539E-11 iter # 6 total cpu time : 263.2 secs av.it.: 3.0 thresh= 3.923E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.576E-12 iter # 7 total cpu time : 266.6 secs av.it.: 2.8 thresh= 1.255E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.386E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 269.2 secs av.it.: 1.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.463E-06 iter # 2 total cpu time : 272.2 secs av.it.: 2.7 thresh= 1.861E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.959E-07 iter # 3 total cpu time : 275.3 secs av.it.: 2.7 thresh= 8.921E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.245E-08 iter # 4 total cpu time : 278.4 secs av.it.: 2.8 thresh= 2.290E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.821E-09 iter # 5 total cpu time : 281.5 secs av.it.: 2.8 thresh= 8.259E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.687E-11 iter # 6 total cpu time : 285.0 secs av.it.: 3.1 thresh= 5.184E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.705E-12 iter # 7 total cpu time : 288.1 secs av.it.: 2.8 thresh= 1.306E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.101E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 48 List of q in the star: 1 0.625000000 -0.125000000 0.875000000 2 -0.875000000 -0.125000000 -0.625000000 3 -0.875000000 -0.625000000 -0.125000000 4 0.125000000 0.875000000 -0.625000000 5 0.125000000 -0.625000000 0.875000000 6 0.625000000 0.875000000 -0.125000000 7 -0.125000000 -0.625000000 0.875000000 8 0.125000000 0.625000000 0.875000000 9 0.875000000 0.125000000 0.625000000 10 -0.875000000 0.125000000 -0.625000000 11 0.875000000 -0.125000000 -0.625000000 12 -0.875000000 -0.125000000 0.625000000 13 -0.625000000 0.875000000 -0.125000000 14 -0.625000000 -0.875000000 0.125000000 15 0.625000000 0.875000000 0.125000000 16 0.625000000 -0.875000000 -0.125000000 17 -0.125000000 0.875000000 0.625000000 18 -0.625000000 0.125000000 0.875000000 19 -0.125000000 -0.875000000 -0.625000000 20 0.125000000 -0.875000000 0.625000000 21 0.875000000 0.625000000 -0.125000000 22 0.875000000 -0.625000000 0.125000000 23 -0.625000000 -0.125000000 -0.875000000 24 -0.875000000 0.625000000 0.125000000 25 -0.625000000 0.125000000 -0.875000000 26 0.625000000 -0.125000000 -0.875000000 27 0.625000000 0.125000000 0.875000000 28 -0.625000000 -0.125000000 0.875000000 29 0.625000000 0.125000000 -0.875000000 30 -0.125000000 0.625000000 0.875000000 31 0.125000000 0.625000000 -0.875000000 32 -0.125000000 -0.625000000 -0.875000000 33 -0.125000000 0.625000000 -0.875000000 34 0.875000000 -0.125000000 0.625000000 35 -0.875000000 0.125000000 0.625000000 36 0.875000000 0.125000000 -0.625000000 37 0.625000000 -0.875000000 0.125000000 38 0.125000000 -0.625000000 -0.875000000 39 -0.625000000 -0.875000000 -0.125000000 40 -0.625000000 0.875000000 0.125000000 41 0.125000000 -0.875000000 -0.625000000 42 -0.125000000 -0.875000000 0.625000000 43 0.125000000 0.875000000 0.625000000 44 -0.125000000 0.875000000 -0.625000000 45 -0.875000000 -0.625000000 0.125000000 46 -0.875000000 0.625000000 -0.125000000 47 0.875000000 0.625000000 0.125000000 48 0.875000000 -0.625000000 -0.125000000 Diagonalizing the dynamical matrix q = ( 0.625000000 -0.125000000 0.875000000 ) ************************************************************************** freq ( 1) = 5.934968 [THz] = 197.969233 [cm-1] freq ( 2) = 7.655763 [THz] = 255.368757 [cm-1] freq ( 3) = 8.888026 [THz] = 296.472650 [cm-1] ************************************************************************** Mode symmetry, C_1 (1) point group: freq ( 1 - 1) = 198.0 [cm-1] --> A freq ( 2 - 2) = 255.4 [cm-1] --> A freq ( 3 - 3) = 296.5 [cm-1] --> A Calculation of q = 0.3750000 0.1250000 0.6250000 [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= 1024 (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 0.04 Mb ( 489, 6) NL pseudopotentials 0.06 Mb ( 489, 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 ( 489, 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 = 17.7 total cpu time spent up to now is 94.0 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.8971 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.4137253E+01 bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 150.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.62822 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.3750000 0.1250000 0.6250000 ) No symmetry! G cutoff = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 1024 PseudoPot. # 1 for Al read from file: /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 Alpha used in Ewald sum = 1.7000 PHONON : 5m 1.73s CPU 5m11.99s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 314.6 secs av.it.: 1.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.971E-05 iter # 2 total cpu time : 317.8 secs av.it.: 2.6 thresh= 5.451E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.637E-05 iter # 3 total cpu time : 320.7 secs av.it.: 2.3 thresh= 8.739E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.354E-08 iter # 4 total cpu time : 324.0 secs av.it.: 2.9 thresh= 2.712E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.288E-09 iter # 5 total cpu time : 327.1 secs av.it.: 2.8 thresh= 6.548E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.084E-11 iter # 6 total cpu time : 330.3 secs av.it.: 3.1 thresh= 4.566E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.798E-12 iter # 7 total cpu time : 333.5 secs av.it.: 2.9 thresh= 1.341E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.470E-12 iter # 8 total cpu time : 336.7 secs av.it.: 2.3 thresh= 1.863E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.551E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 339.2 secs av.it.: 1.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.290E-05 iter # 2 total cpu time : 342.3 secs av.it.: 2.6 thresh= 3.592E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.038E-05 iter # 3 total cpu time : 345.1 secs av.it.: 2.3 thresh= 5.512E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.009E-07 iter # 4 total cpu time : 348.3 secs av.it.: 2.8 thresh= 3.176E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.985E-09 iter # 5 total cpu time : 351.3 secs av.it.: 2.8 thresh= 8.358E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.789E-11 iter # 6 total cpu time : 354.9 secs av.it.: 3.1 thresh= 4.230E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.171E-12 iter # 7 total cpu time : 358.1 secs av.it.: 2.9 thresh= 1.082E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.118E-12 iter # 8 total cpu time : 361.0 secs av.it.: 2.3 thresh= 1.455E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.424E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 363.8 secs av.it.: 1.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.619E-05 iter # 2 total cpu time : 366.8 secs av.it.: 2.6 thresh= 7.496E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.466E-04 iter # 3 total cpu time : 369.9 secs av.it.: 2.2 thresh= 1.211E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.805E-08 iter # 4 total cpu time : 373.3 secs av.it.: 2.9 thresh= 2.967E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.949E-09 iter # 5 total cpu time : 376.4 secs av.it.: 2.8 thresh= 8.916E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.184E-11 iter # 6 total cpu time : 379.7 secs av.it.: 3.1 thresh= 4.674E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.736E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 48 List of q in the star: 1 0.375000000 0.125000000 0.625000000 2 -0.625000000 0.125000000 -0.375000000 3 -0.625000000 -0.375000000 0.125000000 4 -0.125000000 0.625000000 -0.375000000 5 -0.125000000 -0.375000000 0.625000000 6 0.375000000 0.625000000 0.125000000 7 0.125000000 -0.375000000 0.625000000 8 -0.125000000 0.375000000 0.625000000 9 0.625000000 -0.125000000 0.375000000 10 -0.625000000 -0.125000000 -0.375000000 11 0.625000000 0.125000000 -0.375000000 12 -0.625000000 0.125000000 0.375000000 13 -0.375000000 0.625000000 0.125000000 14 -0.375000000 -0.625000000 -0.125000000 15 0.375000000 0.625000000 -0.125000000 16 0.375000000 -0.625000000 0.125000000 17 0.125000000 0.625000000 0.375000000 18 -0.375000000 -0.125000000 0.625000000 19 0.125000000 -0.625000000 -0.375000000 20 -0.125000000 -0.625000000 0.375000000 21 0.625000000 0.375000000 0.125000000 22 0.625000000 -0.375000000 -0.125000000 23 -0.375000000 0.125000000 -0.625000000 24 -0.625000000 0.375000000 -0.125000000 25 -0.375000000 -0.125000000 -0.625000000 26 0.375000000 0.125000000 -0.625000000 27 0.375000000 -0.125000000 0.625000000 28 -0.375000000 0.125000000 0.625000000 29 0.375000000 -0.125000000 -0.625000000 30 0.125000000 0.375000000 0.625000000 31 -0.125000000 0.375000000 -0.625000000 32 0.125000000 -0.375000000 -0.625000000 33 0.125000000 0.375000000 -0.625000000 34 0.625000000 0.125000000 0.375000000 35 -0.625000000 -0.125000000 0.375000000 36 0.625000000 -0.125000000 -0.375000000 37 0.375000000 -0.625000000 -0.125000000 38 -0.125000000 -0.375000000 -0.625000000 39 -0.375000000 -0.625000000 0.125000000 40 -0.375000000 0.625000000 -0.125000000 41 -0.125000000 -0.625000000 -0.375000000 42 0.125000000 -0.625000000 0.375000000 43 -0.125000000 0.625000000 0.375000000 44 0.125000000 0.625000000 -0.375000000 45 -0.625000000 -0.375000000 -0.125000000 46 -0.625000000 0.375000000 0.125000000 47 0.625000000 0.375000000 -0.125000000 48 0.625000000 -0.375000000 0.125000000 Diagonalizing the dynamical matrix q = ( 0.375000000 0.125000000 0.625000000 ) ************************************************************************** freq ( 1) = 5.030187 [THz] = 167.788984 [cm-1] freq ( 2) = 6.337134 [THz] = 211.384021 [cm-1] freq ( 3) = 8.877469 [THz] = 296.120496 [cm-1] ************************************************************************** Mode symmetry, C_1 (1) point group: freq ( 1 - 1) = 167.8 [cm-1] --> A freq ( 2 - 2) = 211.4 [cm-1] --> A freq ( 3 - 3) = 296.1 [cm-1] --> A Calculation of q = -0.1250000 -0.8750000 0.1250000 [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= 576 (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 0.04 Mb ( 489, 6) NL pseudopotentials 0.06 Mb ( 489, 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 ( 489, 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 = 17.7 total cpu time spent up to now is 107.4 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.8971 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.4137253E+01 bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 150.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.62822 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( -0.1250000 -0.8750000 0.1250000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 576 PseudoPot. # 1 for Al read from file: /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 Alpha used in Ewald sum = 1.7000 PHONON : 6m21.13s CPU 6m34.02s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 395.5 secs av.it.: 1.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.448E-05 iter # 2 total cpu time : 397.3 secs av.it.: 2.6 thresh= 3.806E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.177E-05 iter # 3 total cpu time : 399.0 secs av.it.: 2.4 thresh= 3.430E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.244E-08 iter # 4 total cpu time : 400.8 secs av.it.: 2.9 thresh= 2.499E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.057E-09 iter # 5 total cpu time : 402.6 secs av.it.: 2.8 thresh= 6.369E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.592E-11 iter # 6 total cpu time : 404.6 secs av.it.: 3.1 thresh= 3.991E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.003E-12 iter # 7 total cpu time : 406.4 secs av.it.: 2.8 thresh= 1.002E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.677E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 407.9 secs av.it.: 1.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.267E-06 iter # 2 total cpu time : 409.6 secs av.it.: 2.6 thresh= 2.875E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.943E-06 iter # 3 total cpu time : 411.3 secs av.it.: 2.4 thresh= 2.438E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.377E-08 iter # 4 total cpu time : 413.1 secs av.it.: 2.8 thresh= 2.716E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.056E-09 iter # 5 total cpu time : 414.9 secs av.it.: 2.8 thresh= 7.110E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.638E-11 iter # 6 total cpu time : 416.8 secs av.it.: 3.1 thresh= 4.048E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.007E-12 iter # 7 total cpu time : 418.6 secs av.it.: 2.8 thresh= 1.004E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.599E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 420.1 secs av.it.: 1.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.185E-06 iter # 2 total cpu time : 422.0 secs av.it.: 2.6 thresh= 1.089E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.100E-07 iter # 3 total cpu time : 423.8 secs av.it.: 2.6 thresh= 3.317E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.346E-11 iter # 4 total cpu time : 425.6 secs av.it.: 2.9 thresh= 8.571E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.083E-12 iter # 5 total cpu time : 427.3 secs av.it.: 2.6 thresh= 1.756E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.581E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 24 List of q in the star: 1 -0.125000000 -0.875000000 0.125000000 2 -0.125000000 0.125000000 -0.875000000 3 0.875000000 0.125000000 0.125000000 4 -0.875000000 0.125000000 0.125000000 5 0.875000000 -0.125000000 0.125000000 6 0.125000000 0.875000000 -0.125000000 7 -0.125000000 0.875000000 0.125000000 8 0.125000000 -0.875000000 0.125000000 9 -0.125000000 -0.875000000 -0.125000000 10 0.125000000 0.125000000 -0.875000000 11 0.125000000 -0.125000000 0.875000000 12 -0.125000000 0.125000000 0.875000000 13 -0.125000000 -0.125000000 -0.875000000 14 -0.875000000 0.125000000 -0.125000000 15 0.125000000 0.875000000 0.125000000 16 -0.875000000 -0.125000000 0.125000000 17 0.875000000 -0.125000000 -0.125000000 18 0.125000000 -0.125000000 -0.875000000 19 0.125000000 0.125000000 0.875000000 20 0.125000000 -0.875000000 -0.125000000 21 -0.125000000 -0.125000000 0.875000000 22 -0.125000000 0.875000000 -0.125000000 23 -0.875000000 -0.125000000 -0.125000000 24 0.875000000 0.125000000 -0.125000000 Diagonalizing the dynamical matrix q = ( -0.125000000 -0.875000000 0.125000000 ) ************************************************************************** freq ( 1) = 5.791144 [THz] = 193.171779 [cm-1] freq ( 2) = 6.399489 [THz] = 213.463967 [cm-1] freq ( 3) = 9.457322 [THz] = 315.462304 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1 - 1) = 193.2 [cm-1] --> A'' freq ( 2 - 2) = 213.5 [cm-1] --> A' freq ( 3 - 3) = 315.5 [cm-1] --> A' 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 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= 240 (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 0.04 Mb ( 489, 6) NL pseudopotentials 0.06 Mb ( 489, 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 ( 489, 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 = 18.0 total cpu time spent up to now is 113.4 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.8971 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.4137253E+01 bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 150.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.62822 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( -0.3750000 0.3750000 0.3750000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 240 PseudoPot. # 1 for Al read from file: /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 Alpha used in Ewald sum = 1.7000 PHONON : 6m59.76s CPU 7m13.78s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 434.4 secs av.it.: 1.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.751E-04 iter # 2 total cpu time : 435.1 secs av.it.: 2.5 thresh= 1.658E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.530E-03 iter # 3 total cpu time : 435.8 secs av.it.: 2.0 thresh= 3.911E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.714E-07 iter # 4 total cpu time : 436.5 secs av.it.: 2.9 thresh= 5.210E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.214E-08 iter # 5 total cpu time : 437.3 secs av.it.: 2.7 thresh= 1.488E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.444E-10 iter # 6 total cpu time : 438.1 secs av.it.: 2.9 thresh= 1.202E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.594E-12 iter # 7 total cpu time : 439.0 secs av.it.: 2.9 thresh= 1.262E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.978E-12 iter # 8 total cpu time : 439.8 secs av.it.: 2.2 thresh= 1.726E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.302E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 440.9 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.392E-07 iter # 2 total cpu time : 442.5 secs av.it.: 2.7 thresh= 5.824E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.597E-08 iter # 3 total cpu time : 443.9 secs av.it.: 2.8 thresh= 1.612E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.160E-11 iter # 4 total cpu time : 445.5 secs av.it.: 3.0 thresh= 9.033E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.453E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 8 List of q in the star: 1 -0.375000000 0.375000000 0.375000000 2 0.375000000 0.375000000 0.375000000 3 -0.375000000 -0.375000000 0.375000000 4 0.375000000 -0.375000000 -0.375000000 5 -0.375000000 0.375000000 -0.375000000 6 0.375000000 0.375000000 -0.375000000 7 0.375000000 -0.375000000 0.375000000 8 -0.375000000 -0.375000000 -0.375000000 Diagonalizing the dynamical matrix q = ( -0.375000000 0.375000000 0.375000000 ) ************************************************************************** freq ( 1) = 4.239361 [THz] = 141.409865 [cm-1] freq ( 2) = 4.239361 [THz] = 141.409865 [cm-1] freq ( 3) = 8.971342 [THz] = 299.251761 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: freq ( 1 - 2) = 141.4 [cm-1] --> E L_3 freq ( 3 - 3) = 299.3 [cm-1] --> A_1 L_1 Calculation of q = 0.3750000 -0.3750000 1.1250000 [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= 576 (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 0.04 Mb ( 489, 6) NL pseudopotentials 0.06 Mb ( 489, 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 ( 489, 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 = 17.7 total cpu time spent up to now is 126.0 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.8971 ev Writing output data file aluminum.save [dfpt_tetra] Dos(E_F)[/Ry] : 0.4137253E+01 bravais-lattice index = 2 lattice parameter (alat) = 7.6282 a.u. unit-cell volume = 110.9709 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 150.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.62822 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.3750000 -0.3750000 1.1250000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 576 PseudoPot. # 1 for Al read from file: /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 Alpha used in Ewald sum = 1.7000 PHONON : 7m25.01s CPU 7m39.96s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 461.4 secs av.it.: 1.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.977E-06 iter # 2 total cpu time : 463.2 secs av.it.: 2.7 thresh= 2.445E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.215E-06 iter # 3 total cpu time : 465.0 secs av.it.: 2.6 thresh= 1.488E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.413E-08 iter # 4 total cpu time : 466.8 secs av.it.: 2.8 thresh= 2.723E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.486E-08 iter # 5 total cpu time : 468.4 secs av.it.: 2.6 thresh= 1.577E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.924E-11 iter # 6 total cpu time : 470.3 secs av.it.: 3.1 thresh= 8.321E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.142E-12 iter # 7 total cpu time : 472.1 secs av.it.: 2.8 thresh= 1.463E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.564E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 473.7 secs av.it.: 1.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.921E-05 iter # 2 total cpu time : 475.5 secs av.it.: 2.6 thresh= 4.383E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.544E-05 iter # 3 total cpu time : 477.2 secs av.it.: 2.4 thresh= 3.929E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.773E-08 iter # 4 total cpu time : 479.0 secs av.it.: 2.9 thresh= 2.602E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.346E-08 iter # 5 total cpu time : 480.8 secs av.it.: 2.7 thresh= 1.160E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.773E-11 iter # 6 total cpu time : 482.6 secs av.it.: 3.1 thresh= 6.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.977E-12 iter # 7 total cpu time : 484.4 secs av.it.: 2.8 thresh= 1.406E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.333E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 485.8 secs av.it.: 1.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E-06 iter # 2 total cpu time : 487.4 secs av.it.: 2.5 thresh= 1.120E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.041E-07 iter # 3 total cpu time : 489.2 secs av.it.: 2.6 thresh= 3.227E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.673E-10 iter # 4 total cpu time : 491.1 secs av.it.: 2.9 thresh= 1.293E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.954E-12 iter # 5 total cpu time : 493.1 secs av.it.: 2.8 thresh= 1.988E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.975E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 24 List of q in the star: 1 0.375000000 -0.375000000 1.125000000 2 -1.125000000 -0.375000000 -0.375000000 3 0.375000000 1.125000000 -0.375000000 4 -0.375000000 -0.375000000 1.125000000 5 0.375000000 0.375000000 1.125000000 6 1.125000000 0.375000000 0.375000000 7 -1.125000000 0.375000000 -0.375000000 8 1.125000000 -0.375000000 -0.375000000 9 -1.125000000 -0.375000000 0.375000000 10 -0.375000000 1.125000000 -0.375000000 11 -0.375000000 -1.125000000 0.375000000 12 0.375000000 1.125000000 0.375000000 13 0.375000000 -1.125000000 -0.375000000 14 -0.375000000 1.125000000 0.375000000 15 -0.375000000 0.375000000 1.125000000 16 -0.375000000 -1.125000000 -0.375000000 17 0.375000000 -1.125000000 0.375000000 18 1.125000000 0.375000000 -0.375000000 19 1.125000000 -0.375000000 0.375000000 20 -0.375000000 -0.375000000 -1.125000000 21 -1.125000000 0.375000000 0.375000000 22 -0.375000000 0.375000000 -1.125000000 23 0.375000000 -0.375000000 -1.125000000 24 0.375000000 0.375000000 -1.125000000 Diagonalizing the dynamical matrix q = ( 0.375000000 -0.375000000 1.125000000 ) ************************************************************************** freq ( 1) = 5.360594 [THz] = 178.810164 [cm-1] freq ( 2) = 7.620846 [THz] = 254.204053 [cm-1] freq ( 3) = 9.083616 [THz] = 302.996807 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1 - 1) = 178.8 [cm-1] --> A'' freq ( 2 - 2) = 254.2 [cm-1] --> A' freq ( 3 - 3) = 303.0 [cm-1] --> A' init_run : 2.35s CPU 2.38s WALL ( 10 calls) electrons : 113.99s CPU 117.15s WALL ( 10 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 10 calls) potinit : 0.13s CPU 0.13s WALL ( 10 calls) Called by electrons: c_bands : 112.37s CPU 115.49s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 11 calls) newd : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 4.87s CPU 4.18s WALL ( 42928 calls) cegterg : 97.82s CPU 100.52s WALL ( 3744 calls) Called by sum_band: Called by *egterg: h_psi : 243.67s CPU 250.79s WALL ( 260452 calls) s_psi : 7.10s CPU 7.56s WALL ( 489232 calls) g_psi : 0.77s CPU 1.05s WALL ( 55000 calls) cdiaghg : 9.86s CPU 9.18s WALL ( 57992 calls) Called by h_psi: h_psi:pot : 242.53s CPU 249.31s WALL ( 260452 calls) h_psi:calbec : 3.72s CPU 5.48s WALL ( 260452 calls) add_vuspsi : 3.55s CPU 4.28s WALL ( 260452 calls) General routines calbec : 8.95s CPU 10.85s WALL ( 562680 calls) fft : 0.53s CPU 0.59s WALL ( 3368 calls) ffts : 0.82s CPU 0.78s WALL ( 4602 calls) fftw : 332.97s CPU 315.52s WALL ( 2287910 calls) davcio : 3.19s CPU 3.90s WALL ( 163144 calls) Parallel routines fft_scatter : 26.44s CPU 33.37s WALL ( 2295880 calls) PHONON : 7m57.26s CPU 8m13.17s WALL INITIALIZATION: phq_setup : 0.81s CPU 0.82s WALL ( 10 calls) phq_init : 11.90s CPU 12.33s WALL ( 10 calls) phq_init : 11.90s CPU 12.33s WALL ( 10 calls) set_drhoc : 2.15s CPU 2.20s WALL ( 30 calls) init_vloc : 0.01s CPU 0.01s WALL ( 11 calls) init_us_1 : 1.87s CPU 1.88s WALL ( 11 calls) newd : 0.02s CPU 0.02s WALL ( 11 calls) dvanqq : 0.11s CPU 0.11s WALL ( 10 calls) drho : 8.28s CPU 8.58s WALL ( 10 calls) DYNAMICAL MATRIX: dynmat0 : 2.24s CPU 2.32s WALL ( 10 calls) phqscf : 340.68s CPU 352.36s WALL ( 10 calls) dynmatrix : 0.01s CPU 0.03s WALL ( 10 calls) phqscf : 340.68s CPU 352.36s WALL ( 10 calls) solve_linter : 339.40s CPU 350.95s WALL ( 28 calls) drhodv : 1.23s CPU 1.34s WALL ( 28 calls) dynmat0 : 2.24s CPU 2.32s WALL ( 10 calls) dynmat_us : 0.65s CPU 0.68s WALL ( 10 calls) d2ionq : 0.01s CPU 0.01s WALL ( 10 calls) dynmatcc : 1.57s CPU 1.62s WALL ( 10 calls) dynmat_us : 0.65s CPU 0.68s WALL ( 10 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 10 calls) phqscf : 340.68s CPU 352.36s WALL ( 10 calls) solve_linter : 339.40s CPU 350.95s WALL ( 28 calls) solve_linter : 339.40s CPU 350.95s WALL ( 28 calls) dvqpsi_us : 10.14s CPU 10.37s WALL ( 4488 calls) ortho : 4.34s CPU 4.30s WALL ( 30064 calls) cgsolve : 183.38s CPU 189.03s WALL ( 30064 calls) incdrhoscf : 63.76s CPU 66.43s WALL ( 30064 calls) addusddens : 0.72s CPU 0.74s WALL ( 214 calls) vpsifft : 48.17s CPU 49.87s WALL ( 25576 calls) dv_of_drho : 0.66s CPU 0.71s WALL ( 194 calls) mix_pot : 0.20s CPU 0.27s WALL ( 186 calls) psymdvscf : 0.44s CPU 0.47s WALL ( 143 calls) newdq : 0.50s CPU 0.62s WALL ( 186 calls) adddvscf : 0.73s CPU 0.87s WALL ( 25576 calls) drhodvus : 0.01s CPU 0.01s WALL ( 28 calls) dvqpsi_us : 10.14s CPU 10.37s WALL ( 4488 calls) dvqpsi_us_on : 1.09s CPU 1.00s WALL ( 4488 calls) cgsolve : 183.38s CPU 189.03s WALL ( 30064 calls) ch_psi : 179.26s CPU 185.14s WALL ( 198716 calls) ch_psi : 179.26s CPU 185.14s WALL ( 198716 calls) last : 11.52s CPU 11.79s WALL ( 198716 calls) add_vuspsi : 3.55s CPU 4.28s WALL ( 260452 calls) incdrhoscf : 63.76s CPU 66.43s WALL ( 30064 calls) addusdbec : 1.41s CPU 1.61s WALL ( 34552 calls) drhodvus : 0.01s CPU 0.01s WALL ( 28 calls) General routines calbec : 8.95s CPU 10.85s WALL ( 562680 calls) fft : 0.53s CPU 0.59s WALL ( 3368 calls) ffts : 0.82s CPU 0.78s WALL ( 4602 calls) fftw : 332.97s CPU 315.52s WALL ( 2287910 calls) davcio : 3.19s CPU 3.90s WALL ( 163144 calls) write_rec : 0.29s CPU 0.36s WALL ( 214 calls) PHONON : 7m57.26s CPU 8m13.17s WALL This run was terminated on: 17: 8:42 7Aug2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=