--------------------------------------------------------------------------
Open MPI's OFI driver detected multiple equidistant NICs from the current process,
but had insufficient information to ensure MPI processes fairly pick a NIC for use.
This may negatively impact performance. A more modern PMIx server is necessary to
resolve this issue.

Note: This message is displayed only when the OFI component's verbosity level is
-1563838288 or higher.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
WARNING: There was an error initializing an OpenFabrics device.

  Local host:   macloud2
  Local device: mlx4_0
--------------------------------------------------------------------------

     Program PHONON v.6.7GPU starts on 29Jun2022 at 11:38:47 

     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);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI & OpenMP), running on      24 processor cores
     Number of MPI processes:                24
     Threads/MPI process:                     1

     MPI processes distributed on     1 nodes
     K-points division:     npool     =      24
     Reading input from ph.in

     Reading xml data from directory:

     ./pwscf.save/

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation= PBE
                           (   1   4   3   4   0   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         559     283     91                 8801     3119     609

     Using Slab Decomposition


     Check: negative core charge=   -0.000003
     Reading collected, re-writing distributed wavefunctions


     Dynamical matrices for ( 4, 4, 4)  uniform grid of q-points
     With a half shift
     (  10 q-points):
       N         xq(1)         xq(2)         xq(3) 
       1   0.088388348   0.088388348   0.088388348
       2   0.265165043   0.265165043  -0.088388348
       3  -0.265165043  -0.265165043   0.441941738
       4  -0.088388348  -0.088388348   0.265165043
       5   0.441941738   0.088388348   0.088388348
       6  -0.088388348  -0.441941738   0.618718434
       7   0.088388348  -0.265165043   0.441941738
       8  -0.618718434   0.088388348   0.088388348
       9   0.265165043   0.265165043   0.265165043
      10  -0.265165043  -0.265165043   0.795495129
     Because shifted q grid is used, q2r will not work !

     Saving dvscf to file. Distribute only q points, not irreducible represetations.

     Calculation of q =    0.0883883   0.0883883   0.0883883

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

     [opt_tetra]  Optimized tetrahedron method is used.

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         559     283     97                 8801     3119     645

     Using Slab Decomposition


     Title: 
     Phonon                                                                     


     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.3877  a.u.
     unit-cell volume          =     110.5871 (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     =      35.0000  Ry
     charge density cutoff     =     280.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=   5.387739  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) = (   0.000000   0.707107   0.707107 )  
               a(2) = (   0.707107   0.000000   0.707107 )  
               a(3) = (   0.707107   0.707107   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -0.707107  0.707107  0.707107 )  
               b(2) = (  0.707107 -0.707107  0.707107 )  
               b(3) = (  0.707107  0.707107 -0.707107 )  


     PseudoPot. # 1 for Al read from file:
     ../../../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    26.98154     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:     8801 G-vectors     FFT dimensions: (  30,  30,  30)

     Smooth grid:     3119 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       3.91 MB

     Estimated total dynamical RAM >      93.72 MB

     Check: negative core charge=   -0.000003

     The potential is recalculated from file :
     ./_ph0/pwscf.q_1/pwscf.save/charge-density

     Starting wfcs are    4 atomic +    2 random wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created

     ethr =  3.33E-10,  avg # of iterations = 18.0

     total cpu time spent up to now is        1.3 secs

     End of band structure calculation

     Number of k-points >= 100: set verbosity='high' to print the bands.

     the Fermi energy is     7.9299 ev

     Writing output data file ./_ph0/pwscf.q_1/pwscf.save/
 
     [dfpt_tetra]  Dos(E_F)[/Ry] :   0.4128430E+01

     Phonon                                                                     

     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.3877  a.u.
     unit-cell volume          =     110.5871 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     kinetic-energy cut-off    =      35.0000  Ry
     charge density cut-off    =     280.0000  Ry
     convergence threshold     =      1.0E-15
     beta                      =       0.3000
     number of iterations used =            4
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)


     celldm(1)=    5.38774  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) = (  0.0000  0.7071  0.7071 )  
               a(2) = (  0.7071  0.0000  0.7071 )  
               a(3) = (  0.7071  0.7071  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -0.7071  0.7071  0.7071 )  
               b(2) = (  0.7071 -0.7071  0.7071 )  
               b(3) = (  0.7071  0.7071 -0.7071 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Al  26.9815   tau(    1) = (    0.00000    0.00000    0.00000  )

     Computing dynamical matrix for 
                    q = (   0.0883883   0.0883883   0.0883883 )

      6 Sym.Ops. (no q -> -q+G )


     G cutoff =  205.8787  (   8801 G-vectors)     FFT grid: ( 30, 30, 30)
     G cutoff =  102.9393  (   3119 G-vectors)  smooth grid: ( 24, 24, 24)
     number of k points=   240

     PseudoPot. # 1 for Al read from file:
     ../../../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 displacements:
     There are    2 irreducible representations

     Representation     1      1 modes -  To be done

     Representation     2      2 modes -  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       :      2.92s CPU      3.44s WALL



     Representation #   1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :     3.7 secs   av.it.:   1.9
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.614E-01

      iter #   2 total cpu time :     4.4 secs   av.it.:   2.6
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.576E+01
[macloud2:996090] 23 more processes have sent help message help-common-ofi.txt / package_rank failed
[macloud2:996090] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[macloud2:996090] 23 more processes have sent help message help-mpi-btl-openib.txt / error in device init

      iter #   3 total cpu time :     5.0 secs   av.it.:   2.6
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.521E-05

      iter #   4 total cpu time :     5.8 secs   av.it.:   2.5
      thresh= 3.900E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.907E-07

      iter #   5 total cpu time :     6.4 secs   av.it.:   2.8
      thresh= 4.367E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.652E-08

      iter #   6 total cpu time :     7.1 secs   av.it.:   2.4
      thresh= 1.285E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.171E-07

      iter #   7 total cpu time :     7.9 secs   av.it.:   1.5
      thresh= 4.659E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.978E-10

      iter #   8 total cpu time :     8.6 secs   av.it.:   3.0
      thresh= 1.406E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.922E-11

      iter #   9 total cpu time :     9.3 secs   av.it.:   2.8
      thresh= 4.384E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.461E-12

      iter #  10 total cpu time :    10.0 secs   av.it.:   2.6
      thresh= 1.569E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.068E-12

      iter #  11 total cpu time :    10.6 secs   av.it.:   2.4
      thresh= 1.438E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.770E-13

      iter #  12 total cpu time :    11.4 secs   av.it.:   2.8
      thresh= 4.207E-08 alpha_mix =  0.300 |ddv_scf|^2 =  8.943E-13

      iter #  13 total cpu time :    12.2 secs   av.it.:   1.6
      thresh= 9.457E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.365E-13

      iter #  14 total cpu time :    12.7 secs   av.it.:   2.5
      thresh= 3.695E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.305E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   2 modes #   2   3

     Self-consistent Calculation

      iter #   1 total cpu time :    14.1 secs   av.it.:   1.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  2.269E-07

      iter #   2 total cpu time :    15.3 secs   av.it.:   2.6
      thresh= 4.764E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.071E-07

      iter #   3 total cpu time :    16.7 secs   av.it.:   2.8
      thresh= 3.273E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.409E-10

      iter #   4 total cpu time :    18.2 secs   av.it.:   3.1
      thresh= 1.846E-06 alpha_mix =  0.300 |ddv_scf|^2 =  6.447E-12

      iter #   5 total cpu time :    19.4 secs   av.it.:   2.9
      thresh= 2.539E-07 alpha_mix =  0.300 |ddv_scf|^2 =  6.469E-13

      iter #   6 total cpu time :    20.8 secs   av.it.:   2.9
      thresh= 8.043E-08 alpha_mix =  0.300 |ddv_scf|^2 =  4.428E-15

      iter #   7 total cpu time :    22.0 secs   av.it.:   3.0
      thresh= 6.654E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.303E-15

      iter #   8 total cpu time :    22.5 secs   av.it.:   2.9
      thresh= 3.609E-09 alpha_mix =  0.300 |ddv_scf|^2 =  8.689E-19

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =    8
     List of q in the star:
          1   0.088388348   0.088388348   0.088388348
          2   0.088388348  -0.088388348   0.088388348
          3  -0.088388348   0.088388348   0.088388348
          4  -0.088388348  -0.088388348  -0.088388348
          5   0.088388348   0.088388348  -0.088388348
          6  -0.088388348  -0.088388348   0.088388348
          7  -0.088388348   0.088388348  -0.088388348
          8   0.088388348  -0.088388348  -0.088388348

     Diagonalizing the dynamical matrix

     q = (    0.088388348   0.088388348   0.088388348 ) 

 **************************************************************************
     freq (    1) =       2.141383 [THz] =      71.428858 [cm-1]
     freq (    2) =       2.141383 [THz] =      71.428858 [cm-1]
     freq (    3) =       3.802431 [THz] =     126.835448 [cm-1]
 **************************************************************************

     Calculation of q =    0.2651650   0.2651650  -0.0883883
     [opt_tetra]  Optimized tetrahedron method is used.

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         559     283    109                 8801     3119     749

     Using Slab Decomposition


     Title: 
     Phonon                                                                     


     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.3877  a.u.
     unit-cell volume          =     110.5871 (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     =      35.0000  Ry
     charge density cutoff     =     280.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=   5.387739  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) = (   0.000000   0.707107   0.707107 )  
               a(2) = (   0.707107   0.000000   0.707107 )  
               a(3) = (   0.707107   0.707107   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -0.707107  0.707107  0.707107 )  
               b(2) = (  0.707107 -0.707107  0.707107 )  
               b(3) = (  0.707107  0.707107 -0.707107 )  


     PseudoPot. # 1 for Al read from file:
     ../../../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    26.98154     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:     8801 G-vectors     FFT dimensions: (  30,  30,  30)

     Smooth grid:     3119 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       3.91 MB

     Estimated total dynamical RAM >      93.87 MB

     Check: negative core charge=   -0.000003

     The potential is recalculated from file :
     ./_ph0/pwscf.q_2/pwscf.save/charge-density

     Starting wfcs are    4 atomic +    2 random wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  3.33E-10,  avg # of iterations = 17.7

     total cpu time spent up to now is        3.5 secs

     End of band structure calculation

     Number of k-points >= 100: set verbosity='high' to print the bands.

     the Fermi energy is     7.9299 ev

     Writing output data file ./_ph0/pwscf.q_2/pwscf.save/
 
     [dfpt_tetra]  Dos(E_F)[/Ry] :   0.4128430E+01

     Phonon                                                                     

     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.3877  a.u.
     unit-cell volume          =     110.5871 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     kinetic-energy cut-off    =      35.0000  Ry
     charge density cut-off    =     280.0000  Ry
     convergence threshold     =      1.0E-15
     beta                      =       0.3000
     number of iterations used =            4
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)


     celldm(1)=    5.38774  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) = (  0.0000  0.7071  0.7071 )  
               a(2) = (  0.7071  0.0000  0.7071 )  
               a(3) = (  0.7071  0.7071  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -0.7071  0.7071  0.7071 )  
               b(2) = (  0.7071 -0.7071  0.7071 )  
               b(3) = (  0.7071  0.7071 -0.7071 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Al  26.9815   tau(    1) = (    0.00000    0.00000    0.00000  )

     Computing dynamical matrix for 
                    q = (   0.2651650   0.2651650  -0.0883883 )

      2 Sym.Ops. (no q -> -q+G )


     G cutoff =  205.8787  (   8801 G-vectors)     FFT grid: ( 30, 30, 30)
     G cutoff =  102.9393  (   3119 G-vectors)  smooth grid: ( 24, 24, 24)
     number of k points=   576

     PseudoPot. # 1 for Al read from file:
     ../../../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 displacements:
     There are    3 irreducible representations

     Representation     1      1 modes -  To be done

     Representation     2      1 modes -  To be done

     Representation     3      1 modes -  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       :     11.47s CPU     28.12s WALL



     Representation #   1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :    28.5 secs   av.it.:   1.8
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  4.136E-04

      iter #   2 total cpu time :    29.2 secs   av.it.:   2.3
      thresh= 2.034E-03 alpha_mix =  0.300 |ddv_scf|^2 =  3.743E-04

      iter #   3 total cpu time :    29.9 secs   av.it.:   2.1
      thresh= 1.935E-03 alpha_mix =  0.300 |ddv_scf|^2 =  2.985E-07

      iter #   4 total cpu time :    30.8 secs   av.it.:   2.8
      thresh= 5.464E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.914E-08

      iter #   5 total cpu time :    31.6 secs   av.it.:   2.7
      thresh= 2.217E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.043E-09

      iter #   6 total cpu time :    32.4 secs   av.it.:   2.9
      thresh= 4.520E-06 alpha_mix =  0.300 |ddv_scf|^2 =  2.276E-11

      iter #   7 total cpu time :    33.3 secs   av.it.:   2.9
      thresh= 4.771E-07 alpha_mix =  0.300 |ddv_scf|^2 =  5.031E-12

      iter #   8 total cpu time :    34.0 secs   av.it.:   2.8
      thresh= 2.243E-07 alpha_mix =  0.300 |ddv_scf|^2 =  4.309E-13

      iter #   9 total cpu time :    34.9 secs   av.it.:   2.7
      thresh= 6.565E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.656E-13

      iter #  10 total cpu time :    35.8 secs   av.it.:   2.4
      thresh= 5.154E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.250E-14

      iter #  11 total cpu time :    36.3 secs   av.it.:   2.9
      thresh= 1.500E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.777E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :    37.8 secs   av.it.:   1.6
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  6.677E-05

      iter #   2 total cpu time :    38.7 secs   av.it.:   2.4
      thresh= 8.171E-04 alpha_mix =  0.300 |ddv_scf|^2 =  6.019E-05

      iter #   3 total cpu time :    39.6 secs   av.it.:   2.1
      thresh= 7.758E-04 alpha_mix =  0.300 |ddv_scf|^2 =  2.853E-07

      iter #   4 total cpu time :    40.6 secs   av.it.:   2.8
      thresh= 5.341E-05 alpha_mix =  0.300 |ddv_scf|^2 =  5.303E-09

      iter #   5 total cpu time :    41.5 secs   av.it.:   2.8
      thresh= 7.282E-06 alpha_mix =  0.300 |ddv_scf|^2 =  2.928E-10

      iter #   6 total cpu time :    42.3 secs   av.it.:   2.9
      thresh= 1.711E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.757E-11

      iter #   7 total cpu time :    43.1 secs   av.it.:   2.9
      thresh= 4.192E-07 alpha_mix =  0.300 |ddv_scf|^2 =  9.413E-13

      iter #   8 total cpu time :    44.0 secs   av.it.:   2.9
      thresh= 9.702E-08 alpha_mix =  0.300 |ddv_scf|^2 =  6.285E-13

      iter #   9 total cpu time :    44.8 secs   av.it.:   2.4
      thresh= 7.928E-08 alpha_mix =  0.300 |ddv_scf|^2 =  4.953E-14

      iter #  10 total cpu time :    45.7 secs   av.it.:   2.9
      thresh= 2.226E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.574E-14

      iter #  11 total cpu time :    46.6 secs   av.it.:   2.8
      thresh= 1.604E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.078E-15

      iter #  12 total cpu time :    47.1 secs   av.it.:   2.9
      thresh= 3.284E-09 alpha_mix =  0.300 |ddv_scf|^2 =  3.119E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :    48.5 secs   av.it.:   1.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  8.792E-07

      iter #   2 total cpu time :    49.4 secs   av.it.:   2.5
      thresh= 9.377E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.156E-07

      iter #   3 total cpu time :    50.3 secs   av.it.:   2.6
      thresh= 6.446E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.459E-09

      iter #   4 total cpu time :    51.1 secs   av.it.:   2.9
      thresh= 3.819E-06 alpha_mix =  0.300 |ddv_scf|^2 =  2.549E-11

      iter #   5 total cpu time :    52.0 secs   av.it.:   2.8
      thresh= 5.049E-07 alpha_mix =  0.300 |ddv_scf|^2 =  3.222E-12

      iter #   6 total cpu time :    52.7 secs   av.it.:   2.8
      thresh= 1.795E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.273E-14

      iter #   7 total cpu time :    53.7 secs   av.it.:   2.9
      thresh= 1.128E-08 alpha_mix =  0.300 |ddv_scf|^2 =  4.237E-15

      iter #   8 total cpu time :    54.3 secs   av.it.:   2.7
      thresh= 6.509E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.305E-17

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =   24
     List of q in the star:
          1   0.265165043   0.265165043  -0.088388348
          2  -0.088388348   0.265165043   0.265165043
          3   0.265165043  -0.088388348   0.265165043
          4   0.265165043  -0.265165043  -0.088388348
          5  -0.265165043   0.265165043  -0.088388348
          6  -0.088388348  -0.265165043   0.265165043
          7   0.088388348  -0.265165043  -0.265165043
          8  -0.088388348   0.265165043  -0.265165043
          9   0.088388348   0.265165043   0.265165043
         10  -0.265165043  -0.088388348   0.265165043
         11  -0.265165043   0.088388348  -0.265165043
         12   0.265165043  -0.088388348  -0.265165043
         13   0.265165043   0.088388348   0.265165043
         14  -0.265165043  -0.265165043  -0.088388348
         15  -0.265165043  -0.088388348  -0.265165043
         16   0.265165043   0.088388348  -0.265165043
         17  -0.265165043   0.088388348   0.265165043
         18  -0.265165043   0.265165043   0.088388348
         19  -0.088388348  -0.265165043  -0.265165043
         20   0.088388348  -0.265165043   0.265165043
         21   0.088388348   0.265165043  -0.265165043
         22  -0.265165043  -0.265165043   0.088388348
         23   0.265165043   0.265165043   0.088388348
         24   0.265165043  -0.265165043   0.088388348

     Diagonalizing the dynamical matrix

     q = (    0.265165043   0.265165043  -0.088388348 ) 

 **************************************************************************
     freq (    1) =       4.077049 [THz] =     135.995729 [cm-1]
     freq (    2) =       4.824106 [THz] =     160.914848 [cm-1]
     freq (    3) =       7.812919 [THz] =     260.610918 [cm-1]
 **************************************************************************

     Calculation of q =   -0.2651650  -0.2651650   0.4419417
     [opt_tetra]  Optimized tetrahedron method is used.

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         559     283    121                 8801     3119     869

     Using Slab Decomposition


     Title: 
     Phonon                                                                     


     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.3877  a.u.
     unit-cell volume          =     110.5871 (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     =      35.0000  Ry
     charge density cutoff     =     280.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=   5.387739  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) = (   0.000000   0.707107   0.707107 )  
               a(2) = (   0.707107   0.000000   0.707107 )  
               a(3) = (   0.707107   0.707107   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -0.707107  0.707107  0.707107 )  
               b(2) = (  0.707107 -0.707107  0.707107 )  
               b(3) = (  0.707107  0.707107 -0.707107 )  


     PseudoPot. # 1 for Al read from file:
     ../../../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    26.98154     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:     8801 G-vectors     FFT dimensions: (  30,  30,  30)

     Smooth grid:     3119 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       3.92 MB

     Estimated total dynamical RAM >      93.99 MB

     Check: negative core charge=   -0.000003

     The potential is recalculated from file :
     ./_ph0/pwscf.q_3/pwscf.save/charge-density

     Starting wfcs are    4 atomic +    2 random wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  3.33E-10,  avg # of iterations = 17.6

     total cpu time spent up to now is        5.7 secs

     End of band structure calculation

     Number of k-points >= 100: set verbosity='high' to print the bands.

     the Fermi energy is     7.9299 ev

     Writing output data file ./_ph0/pwscf.q_3/pwscf.save/
 
     [dfpt_tetra]  Dos(E_F)[/Ry] :   0.4128430E+01

     Phonon                                                                     

     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.3877  a.u.
     unit-cell volume          =     110.5871 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     kinetic-energy cut-off    =      35.0000  Ry
     charge density cut-off    =     280.0000  Ry
     convergence threshold     =      1.0E-15
     beta                      =       0.3000
     number of iterations used =            4
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)


     celldm(1)=    5.38774  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) = (  0.0000  0.7071  0.7071 )  
               a(2) = (  0.7071  0.0000  0.7071 )  
               a(3) = (  0.7071  0.7071  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -0.7071  0.7071  0.7071 )  
               b(2) = (  0.7071 -0.7071  0.7071 )  
               b(3) = (  0.7071  0.7071 -0.7071 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Al  26.9815   tau(    1) = (    0.00000    0.00000    0.00000  )

     Computing dynamical matrix for 
                    q = (  -0.2651650  -0.2651650   0.4419417 )

      2 Sym.Ops. (no q -> -q+G )


     G cutoff =  205.8787  (   8801 G-vectors)     FFT grid: ( 30, 30, 30)
     G cutoff =  102.9393  (   3119 G-vectors)  smooth grid: ( 24, 24, 24)
     number of k points=   576

     PseudoPot. # 1 for Al read from file:
     ../../../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 displacements:
     There are    3 irreducible representations

     Representation     1      1 modes -  To be done

     Representation     2      1 modes -  To be done

     Representation     3      1 modes -  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       :     25.12s CPU     59.30s WALL



     Representation #   1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :    59.7 secs   av.it.:   1.9
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  2.492E-05

      iter #   2 total cpu time :    60.4 secs   av.it.:   2.5
      thresh= 4.992E-04 alpha_mix =  0.300 |ddv_scf|^2 =  7.259E-07

      iter #   3 total cpu time :    61.2 secs   av.it.:   2.6
      thresh= 8.520E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.972E-07

      iter #   4 total cpu time :    62.0 secs   av.it.:   2.6
      thresh= 4.440E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.708E-08

      iter #   5 total cpu time :    62.8 secs   av.it.:   2.7
      thresh= 2.170E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.961E-11

      iter #   6 total cpu time :    63.6 secs   av.it.:   3.0
      thresh= 7.044E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.478E-11

      iter #   7 total cpu time :    64.5 secs   av.it.:   2.7
      thresh= 3.845E-07 alpha_mix =  0.300 |ddv_scf|^2 =  4.748E-14

      iter #   8 total cpu time :    65.3 secs   av.it.:   3.1
      thresh= 2.179E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.654E-14

      iter #   9 total cpu time :    65.8 secs   av.it.:   2.8
      thresh= 1.286E-08 alpha_mix =  0.300 |ddv_scf|^2 =  4.222E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :    67.0 secs   av.it.:   1.4
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  2.433E-06

      iter #   2 total cpu time :    67.9 secs   av.it.:   2.6
      thresh= 1.560E-04 alpha_mix =  0.300 |ddv_scf|^2 =  4.082E-07

      iter #   3 total cpu time :    68.8 secs   av.it.:   2.4
      thresh= 6.389E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.667E-07

      iter #   4 total cpu time :    69.6 secs   av.it.:   2.7
      thresh= 4.082E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.182E-09

      iter #   5 total cpu time :    70.4 secs   av.it.:   2.9
      thresh= 4.671E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.096E-10

      iter #   6 total cpu time :    71.2 secs   av.it.:   2.9
      thresh= 1.047E-06 alpha_mix =  0.300 |ddv_scf|^2 =  2.716E-12

      iter #   7 total cpu time :    72.0 secs   av.it.:   3.0
      thresh= 1.648E-07 alpha_mix =  0.300 |ddv_scf|^2 =  5.389E-13

      iter #   8 total cpu time :    72.8 secs   av.it.:   2.9
      thresh= 7.341E-08 alpha_mix =  0.300 |ddv_scf|^2 =  8.215E-15

      iter #   9 total cpu time :    73.6 secs   av.it.:   3.0
      thresh= 9.064E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.812E-15

      iter #  10 total cpu time :    74.2 secs   av.it.:   2.8
      thresh= 4.256E-09 alpha_mix =  0.300 |ddv_scf|^2 =  2.538E-17

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :    75.4 secs   av.it.:   1.1
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  8.259E-07

      iter #   2 total cpu time :    76.1 secs   av.it.:   2.5
      thresh= 9.088E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.950E-07

      iter #   3 total cpu time :    77.1 secs   av.it.:   2.6
      thresh= 6.285E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.181E-09

      iter #   4 total cpu time :    77.9 secs   av.it.:   2.9
      thresh= 3.437E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.147E-11

      iter #   5 total cpu time :    78.8 secs   av.it.:   2.8
      thresh= 5.610E-07 alpha_mix =  0.300 |ddv_scf|^2 =  5.629E-12

      iter #   6 total cpu time :    79.6 secs   av.it.:   2.8
      thresh= 2.373E-07 alpha_mix =  0.300 |ddv_scf|^2 =  4.319E-14

      iter #   7 total cpu time :    80.4 secs   av.it.:   2.9
      thresh= 2.078E-08 alpha_mix =  0.300 |ddv_scf|^2 =  6.230E-15

      iter #   8 total cpu time :    80.8 secs   av.it.:   2.8
      thresh= 7.893E-09 alpha_mix =  0.300 |ddv_scf|^2 =  8.892E-18

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =   24
     List of q in the star:
          1  -0.265165043  -0.265165043   0.441941738
          2   0.441941738  -0.265165043  -0.265165043
          3  -0.265165043   0.441941738  -0.265165043
          4  -0.265165043   0.265165043   0.441941738
          5   0.265165043  -0.265165043   0.441941738
          6   0.441941738   0.265165043  -0.265165043
          7  -0.441941738   0.265165043   0.265165043
          8   0.441941738  -0.265165043   0.265165043
          9  -0.441941738  -0.265165043  -0.265165043
         10   0.265165043   0.441941738  -0.265165043
         11   0.265165043  -0.441941738   0.265165043
         12  -0.265165043   0.441941738   0.265165043
         13  -0.265165043  -0.441941738  -0.265165043
         14   0.265165043   0.265165043   0.441941738
         15   0.265165043   0.441941738   0.265165043
         16  -0.265165043  -0.441941738   0.265165043
         17   0.265165043  -0.441941738  -0.265165043
         18   0.265165043  -0.265165043  -0.441941738
         19   0.441941738   0.265165043   0.265165043
         20  -0.441941738   0.265165043  -0.265165043
         21  -0.441941738  -0.265165043   0.265165043
         22   0.265165043   0.265165043  -0.441941738
         23  -0.265165043  -0.265165043  -0.441941738
         24  -0.265165043   0.265165043  -0.441941738

     Diagonalizing the dynamical matrix

     q = (   -0.265165043  -0.265165043   0.441941738 ) 

 **************************************************************************
     freq (    1) =       4.679604 [THz] =     156.094779 [cm-1]
     freq (    2) =       5.531694 [THz] =     184.517455 [cm-1]
     freq (    3) =       9.518773 [THz] =     317.512101 [cm-1]
 **************************************************************************

     Calculation of q =   -0.0883883  -0.0883883   0.2651650
     [opt_tetra]  Optimized tetrahedron method is used.

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         559     283    109                 8801     3119     725

     Using Slab Decomposition


     Title: 
     Phonon                                                                     


     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.3877  a.u.
     unit-cell volume          =     110.5871 (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     =      35.0000  Ry
     charge density cutoff     =     280.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=   5.387739  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) = (   0.000000   0.707107   0.707107 )  
               a(2) = (   0.707107   0.000000   0.707107 )  
               a(3) = (   0.707107   0.707107   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -0.707107  0.707107  0.707107 )  
               b(2) = (  0.707107 -0.707107  0.707107 )  
               b(3) = (  0.707107  0.707107 -0.707107 )  


     PseudoPot. # 1 for Al read from file:
     ../../../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    26.98154     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:     8801 G-vectors     FFT dimensions: (  30,  30,  30)

     Smooth grid:     3119 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       3.91 MB

     Estimated total dynamical RAM >      93.81 MB

     Check: negative core charge=   -0.000003

     The potential is recalculated from file :
     ./_ph0/pwscf.q_4/pwscf.save/charge-density

     Starting wfcs are    4 atomic +    2 random wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  3.33E-10,  avg # of iterations = 17.7

     total cpu time spent up to now is        8.1 secs

     End of band structure calculation

     Number of k-points >= 100: set verbosity='high' to print the bands.

     the Fermi energy is     7.9299 ev

     Writing output data file ./_ph0/pwscf.q_4/pwscf.save/
 
     [dfpt_tetra]  Dos(E_F)[/Ry] :   0.4128430E+01

     Phonon                                                                     

     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.3877  a.u.
     unit-cell volume          =     110.5871 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     kinetic-energy cut-off    =      35.0000  Ry
     charge density cut-off    =     280.0000  Ry
     convergence threshold     =      1.0E-15
     beta                      =       0.3000
     number of iterations used =            4
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)


     celldm(1)=    5.38774  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) = (  0.0000  0.7071  0.7071 )  
               a(2) = (  0.7071  0.0000  0.7071 )  
               a(3) = (  0.7071  0.7071  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -0.7071  0.7071  0.7071 )  
               b(2) = (  0.7071 -0.7071  0.7071 )  
               b(3) = (  0.7071  0.7071 -0.7071 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Al  26.9815   tau(    1) = (    0.00000    0.00000    0.00000  )

     Computing dynamical matrix for 
                    q = (  -0.0883883  -0.0883883   0.2651650 )

      2 Sym.Ops. (no q -> -q+G )


     G cutoff =  205.8787  (   8801 G-vectors)     FFT grid: ( 30, 30, 30)
     G cutoff =  102.9393  (   3119 G-vectors)  smooth grid: ( 24, 24, 24)
     number of k points=   576

     PseudoPot. # 1 for Al read from file:
     ../../../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 displacements:
     There are    3 irreducible representations

     Representation     1      1 modes -  To be done

     Representation     2      1 modes -  To be done

     Representation     3      1 modes -  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       :     36.67s CPU   1m26.02s WALL



     Representation #   1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :    86.4 secs   av.it.:   1.8
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  2.227E-03

      iter #   2 total cpu time :    87.1 secs   av.it.:   2.3
      thresh= 4.720E-03 alpha_mix =  0.300 |ddv_scf|^2 =  1.092E-02

      iter #   3 total cpu time :    87.9 secs   av.it.:   1.9
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  3.295E-07

      iter #   4 total cpu time :    88.8 secs   av.it.:   2.8
      thresh= 5.740E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.515E-07

      iter #   5 total cpu time :    89.7 secs   av.it.:   2.6
      thresh= 3.892E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.745E-09

      iter #   6 total cpu time :    90.7 secs   av.it.:   2.7
      thresh= 4.177E-06 alpha_mix =  0.300 |ddv_scf|^2 =  5.702E-10

      iter #   7 total cpu time :    91.7 secs   av.it.:   2.7
      thresh= 2.388E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.123E-09

      iter #   8 total cpu time :    92.5 secs   av.it.:   2.1
      thresh= 3.352E-06 alpha_mix =  0.300 |ddv_scf|^2 =  4.171E-11

      iter #   9 total cpu time :    93.4 secs   av.it.:   2.6
      thresh= 6.458E-07 alpha_mix =  0.300 |ddv_scf|^2 =  6.639E-13

      iter #  10 total cpu time :    94.2 secs   av.it.:   3.0
      thresh= 8.148E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.132E-14

      iter #  11 total cpu time :    95.2 secs   av.it.:   2.9
      thresh= 1.064E-08 alpha_mix =  0.300 |ddv_scf|^2 =  4.095E-15

      iter #  12 total cpu time :    95.9 secs   av.it.:   2.8
      thresh= 6.399E-09 alpha_mix =  0.300 |ddv_scf|^2 =  2.631E-15

      iter #  13 total cpu time :    96.3 secs   av.it.:   2.4
      thresh= 5.129E-09 alpha_mix =  0.300 |ddv_scf|^2 =  8.078E-17

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :    97.6 secs   av.it.:   1.6
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  7.181E-04

      iter #   2 total cpu time :    98.3 secs   av.it.:   2.3
      thresh= 2.680E-03 alpha_mix =  0.300 |ddv_scf|^2 =  3.516E-03

      iter #   3 total cpu time :    99.1 secs   av.it.:   1.9
      thresh= 5.930E-03 alpha_mix =  0.300 |ddv_scf|^2 =  3.408E-07

      iter #   4 total cpu time :    99.8 secs   av.it.:   2.8
      thresh= 5.838E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.346E-07

      iter #   5 total cpu time :   100.6 secs   av.it.:   2.7
      thresh= 3.668E-05 alpha_mix =  0.300 |ddv_scf|^2 =  8.212E-10

      iter #   6 total cpu time :   101.5 secs   av.it.:   3.0
      thresh= 2.866E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.193E-09

      iter #   7 total cpu time :   102.5 secs   av.it.:   2.5
      thresh= 3.454E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.962E-10

      iter #   8 total cpu time :   103.3 secs   av.it.:   2.3
      thresh= 1.991E-06 alpha_mix =  0.300 |ddv_scf|^2 =  7.887E-12

      iter #   9 total cpu time :   104.2 secs   av.it.:   2.8
      thresh= 2.808E-07 alpha_mix =  0.300 |ddv_scf|^2 =  7.380E-13

      iter #  10 total cpu time :   105.0 secs   av.it.:   2.9
      thresh= 8.591E-08 alpha_mix =  0.300 |ddv_scf|^2 =  5.007E-15

      iter #  11 total cpu time :   105.9 secs   av.it.:   2.9
      thresh= 7.076E-09 alpha_mix =  0.300 |ddv_scf|^2 =  2.093E-15

      iter #  12 total cpu time :   106.4 secs   av.it.:   2.8
      thresh= 4.575E-09 alpha_mix =  0.300 |ddv_scf|^2 =  3.017E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :   107.8 secs   av.it.:   1.1
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  8.584E-07

      iter #   2 total cpu time :   108.7 secs   av.it.:   2.5
      thresh= 9.265E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.095E-07

      iter #   3 total cpu time :   109.5 secs   av.it.:   2.6
      thresh= 6.400E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.129E-09

      iter #   4 total cpu time :   110.3 secs   av.it.:   2.9
      thresh= 3.361E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.772E-11

      iter #   5 total cpu time :   111.1 secs   av.it.:   2.7
      thresh= 6.142E-07 alpha_mix =  0.300 |ddv_scf|^2 =  6.643E-12

      iter #   6 total cpu time :   112.1 secs   av.it.:   2.8
      thresh= 2.577E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.792E-14

      iter #   7 total cpu time :   112.9 secs   av.it.:   3.0
      thresh= 1.339E-08 alpha_mix =  0.300 |ddv_scf|^2 =  5.722E-15

      iter #   8 total cpu time :   113.3 secs   av.it.:   2.7
      thresh= 7.564E-09 alpha_mix =  0.300 |ddv_scf|^2 =  6.320E-18

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =   24
     List of q in the star:
          1  -0.088388348  -0.088388348   0.265165043
          2   0.265165043  -0.088388348  -0.088388348
          3  -0.088388348   0.265165043  -0.088388348
          4  -0.088388348   0.088388348   0.265165043
          5   0.088388348  -0.088388348   0.265165043
          6   0.265165043   0.088388348  -0.088388348
          7  -0.265165043   0.088388348   0.088388348
          8   0.265165043  -0.088388348   0.088388348
          9  -0.265165043  -0.088388348  -0.088388348
         10   0.088388348   0.265165043  -0.088388348
         11   0.088388348  -0.265165043   0.088388348
         12  -0.088388348   0.265165043   0.088388348
         13  -0.088388348  -0.265165043  -0.088388348
         14   0.088388348   0.088388348   0.265165043
         15   0.088388348   0.265165043   0.088388348
         16  -0.088388348  -0.265165043   0.088388348
         17   0.088388348  -0.265165043  -0.088388348
         18   0.088388348  -0.088388348  -0.265165043
         19   0.265165043   0.088388348   0.088388348
         20  -0.265165043   0.088388348  -0.088388348
         21  -0.265165043  -0.088388348   0.088388348
         22   0.088388348   0.088388348  -0.265165043
         23  -0.088388348  -0.088388348  -0.265165043
         24  -0.088388348   0.088388348  -0.265165043

     Diagonalizing the dynamical matrix

     q = (   -0.088388348  -0.088388348   0.265165043 ) 

 **************************************************************************
     freq (    1) =       3.599801 [THz] =     120.076432 [cm-1]
     freq (    2) =       3.722578 [THz] =     124.171835 [cm-1]
     freq (    3) =       6.423190 [THz] =     214.254550 [cm-1]
 **************************************************************************

     Calculation of q =    0.4419417   0.0883883   0.0883883
     [opt_tetra]  Optimized tetrahedron method is used.

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         559     283    109                 8801     3119     749

     Using Slab Decomposition


     Title: 
     Phonon                                                                     


     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.3877  a.u.
     unit-cell volume          =     110.5871 (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     =      35.0000  Ry
     charge density cutoff     =     280.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=   5.387739  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) = (   0.000000   0.707107   0.707107 )  
               a(2) = (   0.707107   0.000000   0.707107 )  
               a(3) = (   0.707107   0.707107   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -0.707107  0.707107  0.707107 )  
               b(2) = (  0.707107 -0.707107  0.707107 )  
               b(3) = (  0.707107  0.707107 -0.707107 )  


     PseudoPot. # 1 for Al read from file:
     ../../../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    26.98154     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:     8801 G-vectors     FFT dimensions: (  30,  30,  30)

     Smooth grid:     3119 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       3.91 MB

     Estimated total dynamical RAM >      93.91 MB

     Check: negative core charge=   -0.000003

     The potential is recalculated from file :
     ./_ph0/pwscf.q_5/pwscf.save/charge-density

     Starting wfcs are    4 atomic +    2 random wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  3.33E-10,  avg # of iterations = 17.7

     total cpu time spent up to now is       10.3 secs

     End of band structure calculation

     Number of k-points >= 100: set verbosity='high' to print the bands.

     the Fermi energy is     7.9299 ev

     Writing output data file ./_ph0/pwscf.q_5/pwscf.save/
 
     [dfpt_tetra]  Dos(E_F)[/Ry] :   0.4128430E+01

     Phonon                                                                     

     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.3877  a.u.
     unit-cell volume          =     110.5871 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     kinetic-energy cut-off    =      35.0000  Ry
     charge density cut-off    =     280.0000  Ry
     convergence threshold     =      1.0E-15
     beta                      =       0.3000
     number of iterations used =            4
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)


     celldm(1)=    5.38774  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) = (  0.0000  0.7071  0.7071 )  
               a(2) = (  0.7071  0.0000  0.7071 )  
               a(3) = (  0.7071  0.7071  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -0.7071  0.7071  0.7071 )  
               b(2) = (  0.7071 -0.7071  0.7071 )  
               b(3) = (  0.7071  0.7071 -0.7071 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Al  26.9815   tau(    1) = (    0.00000    0.00000    0.00000  )

     Computing dynamical matrix for 
                    q = (   0.4419417   0.0883883   0.0883883 )

      2 Sym.Ops. (no q -> -q+G )


     G cutoff =  205.8787  (   8801 G-vectors)     FFT grid: ( 30, 30, 30)
     G cutoff =  102.9393  (   3119 G-vectors)  smooth grid: ( 24, 24, 24)
     number of k points=   576

     PseudoPot. # 1 for Al read from file:
     ../../../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 displacements:
     There are    3 irreducible representations

     Representation     1      1 modes -  To be done

     Representation     2      1 modes -  To be done

     Representation     3      1 modes -  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       :     50.14s CPU   1m58.39s WALL



     Representation #   1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :   118.8 secs   av.it.:   1.8
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.243E-04

      iter #   2 total cpu time :   119.5 secs   av.it.:   2.3
      thresh= 1.115E-03 alpha_mix =  0.300 |ddv_scf|^2 =  2.141E-05

      iter #   3 total cpu time :   120.3 secs   av.it.:   2.3
      thresh= 4.627E-04 alpha_mix =  0.300 |ddv_scf|^2 =  2.450E-07

      iter #   4 total cpu time :   121.1 secs   av.it.:   2.8
      thresh= 4.949E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.964E-09

      iter #   5 total cpu time :   122.0 secs   av.it.:   2.9
      thresh= 5.444E-06 alpha_mix =  0.300 |ddv_scf|^2 =  4.694E-10

      iter #   6 total cpu time :   123.0 secs   av.it.:   2.8
      thresh= 2.167E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.153E-11

      iter #   7 total cpu time :   123.8 secs   av.it.:   2.9
      thresh= 3.395E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.935E-13

      iter #   8 total cpu time :   124.5 secs   av.it.:   2.9
      thresh= 4.399E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.776E-14

      iter #   9 total cpu time :   125.3 secs   av.it.:   2.8
      thresh= 1.943E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.591E-15

      iter #  10 total cpu time :   125.8 secs   av.it.:   2.9
      thresh= 5.993E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.101E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :   127.3 secs   av.it.:   1.2
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  7.964E-07

      iter #   2 total cpu time :   128.0 secs   av.it.:   2.5
      thresh= 8.924E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.868E-07

      iter #   3 total cpu time :   128.9 secs   av.it.:   2.6
      thresh= 6.219E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.122E-10

      iter #   4 total cpu time :   129.7 secs   av.it.:   2.9
      thresh= 2.030E-06 alpha_mix =  0.300 |ddv_scf|^2 =  4.694E-11

      iter #   5 total cpu time :   130.5 secs   av.it.:   2.7
      thresh= 6.851E-07 alpha_mix =  0.300 |ddv_scf|^2 =  3.538E-12

      iter #   6 total cpu time :   131.4 secs   av.it.:   2.8
      thresh= 1.881E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.189E-14

      iter #   7 total cpu time :   132.1 secs   av.it.:   3.0
      thresh= 1.090E-08 alpha_mix =  0.300 |ddv_scf|^2 =  4.452E-15

      iter #   8 total cpu time :   132.7 secs   av.it.:   2.7
      thresh= 6.673E-09 alpha_mix =  0.300 |ddv_scf|^2 =  3.327E-18

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :   134.1 secs   av.it.:   1.5
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  9.366E-06

      iter #   2 total cpu time :   135.0 secs   av.it.:   2.5
      thresh= 3.060E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.875E-06

      iter #   3 total cpu time :   135.9 secs   av.it.:   2.4
      thresh= 1.369E-04 alpha_mix =  0.300 |ddv_scf|^2 =  2.443E-07

      iter #   4 total cpu time :   136.7 secs   av.it.:   2.7
      thresh= 4.942E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.654E-09

      iter #   5 total cpu time :   137.7 secs   av.it.:   2.9
      thresh= 4.067E-06 alpha_mix =  0.300 |ddv_scf|^2 =  2.099E-10

      iter #   6 total cpu time :   138.5 secs   av.it.:   2.8
      thresh= 1.449E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.697E-11

      iter #   7 total cpu time :   139.4 secs   av.it.:   2.9
      thresh= 4.119E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.682E-13

      iter #   8 total cpu time :   140.2 secs   av.it.:   3.0
      thresh= 5.179E-08 alpha_mix =  0.300 |ddv_scf|^2 =  9.924E-14

      iter #   9 total cpu time :   141.0 secs   av.it.:   2.7
      thresh= 3.150E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.501E-14

      iter #  10 total cpu time :   141.5 secs   av.it.:   2.8
      thresh= 1.871E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.816E-16

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =   24
     List of q in the star:
          1   0.441941738   0.088388348   0.088388348
          2   0.088388348   0.441941738   0.088388348
          3   0.088388348   0.088388348   0.441941738
          4   0.088388348  -0.441941738   0.088388348
          5  -0.088388348   0.441941738   0.088388348
          6   0.088388348  -0.088388348   0.441941738
          7  -0.088388348  -0.088388348  -0.441941738
          8   0.088388348   0.088388348  -0.441941738
          9  -0.088388348   0.088388348   0.441941738
         10  -0.441941738   0.088388348   0.088388348
         11  -0.441941738  -0.088388348  -0.088388348
         12   0.441941738   0.088388348  -0.088388348
         13   0.441941738  -0.088388348   0.088388348
         14  -0.441941738  -0.088388348   0.088388348
         15  -0.088388348   0.088388348  -0.441941738
         16   0.088388348  -0.088388348  -0.441941738
         17  -0.088388348  -0.088388348   0.441941738
         18  -0.441941738   0.088388348  -0.088388348
         19   0.088388348  -0.441941738  -0.088388348
         20  -0.088388348  -0.441941738   0.088388348
         21  -0.088388348   0.441941738  -0.088388348
         22   0.441941738  -0.088388348  -0.088388348
         23   0.088388348   0.441941738  -0.088388348
         24  -0.088388348  -0.441941738  -0.088388348

     Diagonalizing the dynamical matrix

     q = (    0.441941738   0.088388348   0.088388348 ) 

 **************************************************************************
     freq (    1) =       4.933835 [THz] =     164.575020 [cm-1]
     freq (    2) =       5.508487 [THz] =     183.743356 [cm-1]
     freq (    3) =       8.400154 [THz] =     280.198987 [cm-1]
 **************************************************************************

     Calculation of q =   -0.0883883  -0.4419417   0.6187184
     [opt_tetra]  Optimized tetrahedron method is used.

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         559     283    121                 8801     3119     893

     Using Slab Decomposition


     Title: 
     Phonon                                                                     


     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.3877  a.u.
     unit-cell volume          =     110.5871 (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     =      35.0000  Ry
     charge density cutoff     =     280.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=   5.387739  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) = (   0.000000   0.707107   0.707107 )  
               a(2) = (   0.707107   0.000000   0.707107 )  
               a(3) = (   0.707107   0.707107   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -0.707107  0.707107  0.707107 )  
               b(2) = (  0.707107 -0.707107  0.707107 )  
               b(3) = (  0.707107  0.707107 -0.707107 )  


     PseudoPot. # 1 for Al read from file:
     ../../../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    26.98154     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:     8801 G-vectors     FFT dimensions: (  30,  30,  30)

     Smooth grid:     3119 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       3.92 MB

     Estimated total dynamical RAM >      94.11 MB

     Check: negative core charge=   -0.000003

     The potential is recalculated from file :
     ./_ph0/pwscf.q_6/pwscf.save/charge-density

     Starting wfcs are    4 atomic +    2 random wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  3.33E-10,  avg # of iterations = 17.6

     total cpu time spent up to now is       14.2 secs

     End of band structure calculation

     Number of k-points >= 100: set verbosity='high' to print the bands.

     the Fermi energy is     7.9299 ev

     Writing output data file ./_ph0/pwscf.q_6/pwscf.save/
 
     [dfpt_tetra]  Dos(E_F)[/Ry] :   0.4128430E+01

     Phonon                                                                     

     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.3877  a.u.
     unit-cell volume          =     110.5871 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     kinetic-energy cut-off    =      35.0000  Ry
     charge density cut-off    =     280.0000  Ry
     convergence threshold     =      1.0E-15
     beta                      =       0.3000
     number of iterations used =            4
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)


     celldm(1)=    5.38774  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) = (  0.0000  0.7071  0.7071 )  
               a(2) = (  0.7071  0.0000  0.7071 )  
               a(3) = (  0.7071  0.7071  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -0.7071  0.7071  0.7071 )  
               b(2) = (  0.7071 -0.7071  0.7071 )  
               b(3) = (  0.7071  0.7071 -0.7071 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Al  26.9815   tau(    1) = (    0.00000    0.00000    0.00000  )

     Computing dynamical matrix for 
                    q = (  -0.0883883  -0.4419417   0.6187184 )

     No symmetry!

     G cutoff =  205.8787  (   8801 G-vectors)     FFT grid: ( 30, 30, 30)
     G cutoff =  102.9393  (   3119 G-vectors)  smooth grid: ( 24, 24, 24)
     number of k points=  1024

     PseudoPot. # 1 for Al read from file:
     ../../../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 displacements:
     There are    3 irreducible representations

     Representation     1      1 modes -  To be done

     Representation     2      1 modes -  To be done

     Representation     3      1 modes -  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       :   1m 3.13s CPU   2m28.55s WALL



     Representation #   1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :   149.1 secs   av.it.:   1.8
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  5.157E-06

      iter #   2 total cpu time :   149.9 secs   av.it.:   2.6
      thresh= 2.271E-04 alpha_mix =  0.300 |ddv_scf|^2 =  7.386E-07

      iter #   3 total cpu time :   151.0 secs   av.it.:   2.7
      thresh= 8.594E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.332E-07

      iter #   4 total cpu time :   151.8 secs   av.it.:   2.7
      thresh= 3.649E-05 alpha_mix =  0.300 |ddv_scf|^2 =  5.407E-09

      iter #   5 total cpu time :   152.9 secs   av.it.:   2.9
      thresh= 7.353E-06 alpha_mix =  0.300 |ddv_scf|^2 =  4.249E-11

      iter #   6 total cpu time :   153.9 secs   av.it.:   3.0
      thresh= 6.518E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.504E-11

      iter #   7 total cpu time :   154.9 secs   av.it.:   2.7
      thresh= 3.878E-07 alpha_mix =  0.300 |ddv_scf|^2 =  8.020E-13

      iter #   8 total cpu time :   155.9 secs   av.it.:   2.9
      thresh= 8.956E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.581E-14

      iter #   9 total cpu time :   156.9 secs   av.it.:   2.9
      thresh= 1.258E-08 alpha_mix =  0.300 |ddv_scf|^2 =  5.073E-15

      iter #  10 total cpu time :   157.5 secs   av.it.:   2.7
      thresh= 7.123E-09 alpha_mix =  0.300 |ddv_scf|^2 =  6.932E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :   159.1 secs   av.it.:   1.7
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  2.014E-06

      iter #   2 total cpu time :   160.2 secs   av.it.:   2.7
      thresh= 1.419E-04 alpha_mix =  0.300 |ddv_scf|^2 =  4.922E-07

      iter #   3 total cpu time :   161.2 secs   av.it.:   2.7
      thresh= 7.016E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.108E-07

      iter #   4 total cpu time :   162.3 secs   av.it.:   2.7
      thresh= 3.329E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.463E-09

      iter #   5 total cpu time :   163.4 secs   av.it.:   2.9
      thresh= 4.963E-06 alpha_mix =  0.300 |ddv_scf|^2 =  5.744E-11

      iter #   6 total cpu time :   164.5 secs   av.it.:   2.9
      thresh= 7.579E-07 alpha_mix =  0.300 |ddv_scf|^2 =  9.838E-12

      iter #   7 total cpu time :   165.7 secs   av.it.:   2.8
      thresh= 3.137E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.418E-12

      iter #   8 total cpu time :   166.7 secs   av.it.:   2.9
      thresh= 1.191E-07 alpha_mix =  0.300 |ddv_scf|^2 =  3.013E-14

      iter #   9 total cpu time :   167.8 secs   av.it.:   3.0
      thresh= 1.736E-08 alpha_mix =  0.300 |ddv_scf|^2 =  8.026E-15

      iter #  10 total cpu time :   168.8 secs   av.it.:   2.8
      thresh= 8.959E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.463E-15

      iter #  11 total cpu time :   169.5 secs   av.it.:   2.9
      thresh= 3.825E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.345E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :   171.0 secs   av.it.:   1.6
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.338E-06

      iter #   2 total cpu time :   171.8 secs   av.it.:   2.7
      thresh= 1.157E-04 alpha_mix =  0.300 |ddv_scf|^2 =  4.616E-07

      iter #   3 total cpu time :   172.8 secs   av.it.:   2.7
      thresh= 6.794E-05 alpha_mix =  0.300 |ddv_scf|^2 =  7.318E-08

      iter #   4 total cpu time :   173.7 secs   av.it.:   2.8
      thresh= 2.705E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.234E-09

      iter #   5 total cpu time :   174.8 secs   av.it.:   2.9
      thresh= 4.726E-06 alpha_mix =  0.300 |ddv_scf|^2 =  5.678E-11

      iter #   6 total cpu time :   175.9 secs   av.it.:   2.9
      thresh= 7.536E-07 alpha_mix =  0.300 |ddv_scf|^2 =  9.367E-12

      iter #   7 total cpu time :   177.0 secs   av.it.:   2.8
      thresh= 3.061E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.155E-12

      iter #   8 total cpu time :   178.0 secs   av.it.:   2.9
      thresh= 1.075E-07 alpha_mix =  0.300 |ddv_scf|^2 =  3.042E-14

      iter #   9 total cpu time :   179.0 secs   av.it.:   2.9
      thresh= 1.744E-08 alpha_mix =  0.300 |ddv_scf|^2 =  9.961E-15

      iter #  10 total cpu time :   180.5 secs   av.it.:   2.7
      thresh= 9.980E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.683E-15

      iter #  11 total cpu time :   181.3 secs   av.it.:   2.9
      thresh= 4.103E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.539E-16

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =   48
     List of q in the star:
          1  -0.088388348  -0.441941738   0.618718434
          2  -0.088388348   0.618718434  -0.441941738
          3   0.618718434  -0.088388348  -0.441941738
          4  -0.441941738   0.618718434  -0.088388348
          5   0.618718434  -0.441941738  -0.088388348
          6  -0.441941738  -0.088388348   0.618718434
          7  -0.441941738   0.088388348   0.618718434
          8   0.441941738  -0.088388348   0.618718434
          9   0.618718434   0.441941738  -0.088388348
         10  -0.618718434   0.441941738   0.088388348
         11   0.618718434  -0.441941738   0.088388348
         12  -0.618718434  -0.441941738  -0.088388348
         13   0.088388348   0.618718434  -0.441941738
         14   0.088388348  -0.618718434   0.441941738
         15  -0.088388348   0.618718434   0.441941738
         16  -0.088388348  -0.618718434  -0.441941738
         17   0.088388348   0.441941738   0.618718434
         18   0.441941738   0.618718434   0.088388348
         19  -0.441941738  -0.618718434   0.088388348
         20   0.441941738  -0.618718434  -0.088388348
         21   0.088388348  -0.441941738  -0.618718434
         22   0.618718434   0.088388348   0.441941738
         23  -0.618718434   0.088388348  -0.441941738
         24  -0.618718434  -0.088388348   0.441941738
         25   0.088388348   0.441941738  -0.618718434
         26  -0.088388348  -0.441941738  -0.618718434
         27  -0.088388348   0.441941738   0.618718434
         28   0.088388348  -0.441941738   0.618718434
         29   0.441941738   0.088388348   0.618718434
         30  -0.088388348   0.441941738  -0.618718434
         31   0.441941738  -0.088388348  -0.618718434
         32  -0.441941738   0.088388348  -0.618718434
         33  -0.618718434  -0.441941738   0.088388348
         34  -0.441941738  -0.088388348  -0.618718434
         35  -0.618718434   0.441941738  -0.088388348
         36   0.618718434   0.441941738   0.088388348
         37  -0.088388348  -0.618718434   0.441941738
         38   0.441941738   0.088388348  -0.618718434
         39   0.088388348  -0.618718434  -0.441941738
         40   0.088388348   0.618718434   0.441941738
         41   0.441941738  -0.618718434   0.088388348
         42  -0.441941738  -0.618718434  -0.088388348
         43   0.441941738   0.618718434  -0.088388348
         44  -0.441941738   0.618718434   0.088388348
         45  -0.618718434   0.088388348   0.441941738
         46  -0.618718434  -0.088388348  -0.441941738
         47   0.618718434  -0.088388348   0.441941738
         48   0.618718434   0.088388348  -0.441941738

     Diagonalizing the dynamical matrix

     q = (   -0.088388348  -0.441941738   0.618718434 ) 

 **************************************************************************
     freq (    1) =       5.955096 [THz] =     198.640615 [cm-1]
     freq (    2) =       7.631642 [THz] =     254.564166 [cm-1]
     freq (    3) =       8.912223 [THz] =     297.279766 [cm-1]
 **************************************************************************

     Calculation of q =    0.0883883  -0.2651650   0.4419417
     [opt_tetra]  Optimized tetrahedron method is used.

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         559     283    121                 8801     3119     821

     Using Slab Decomposition


     Title: 
     Phonon                                                                     


     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.3877  a.u.
     unit-cell volume          =     110.5871 (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     =      35.0000  Ry
     charge density cutoff     =     280.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=   5.387739  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) = (   0.000000   0.707107   0.707107 )  
               a(2) = (   0.707107   0.000000   0.707107 )  
               a(3) = (   0.707107   0.707107   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -0.707107  0.707107  0.707107 )  
               b(2) = (  0.707107 -0.707107  0.707107 )  
               b(3) = (  0.707107  0.707107 -0.707107 )  


     PseudoPot. # 1 for Al read from file:
     ../../../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    26.98154     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:     8801 G-vectors     FFT dimensions: (  30,  30,  30)

     Smooth grid:     3119 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       3.91 MB

     Estimated total dynamical RAM >      93.96 MB

     Check: negative core charge=   -0.000003

     The potential is recalculated from file :
     ./_ph0/pwscf.q_7/pwscf.save/charge-density

     Starting wfcs are    4 atomic +    2 random wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  3.33E-10,  avg # of iterations = 17.5

     total cpu time spent up to now is       18.0 secs

     End of band structure calculation

     Number of k-points >= 100: set verbosity='high' to print the bands.

     the Fermi energy is     7.9299 ev

     Writing output data file ./_ph0/pwscf.q_7/pwscf.save/
 
     [dfpt_tetra]  Dos(E_F)[/Ry] :   0.4128430E+01

     Phonon                                                                     

     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.3877  a.u.
     unit-cell volume          =     110.5871 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     kinetic-energy cut-off    =      35.0000  Ry
     charge density cut-off    =     280.0000  Ry
     convergence threshold     =      1.0E-15
     beta                      =       0.3000
     number of iterations used =            4
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)


     celldm(1)=    5.38774  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) = (  0.0000  0.7071  0.7071 )  
               a(2) = (  0.7071  0.0000  0.7071 )  
               a(3) = (  0.7071  0.7071  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -0.7071  0.7071  0.7071 )  
               b(2) = (  0.7071 -0.7071  0.7071 )  
               b(3) = (  0.7071  0.7071 -0.7071 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Al  26.9815   tau(    1) = (    0.00000    0.00000    0.00000  )

     Computing dynamical matrix for 
                    q = (   0.0883883  -0.2651650   0.4419417 )

     No symmetry!

     G cutoff =  205.8787  (   8801 G-vectors)     FFT grid: ( 30, 30, 30)
     G cutoff =  102.9393  (   3119 G-vectors)  smooth grid: ( 24, 24, 24)
     number of k points=  1024

     PseudoPot. # 1 for Al read from file:
     ../../../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 displacements:
     There are    3 irreducible representations

     Representation     1      1 modes -  To be done

     Representation     2      1 modes -  To be done

     Representation     3      1 modes -  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       :   1m23.50s CPU   3m 7.85s WALL



     Representation #   1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :   188.3 secs   av.it.:   1.7
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.746E-05

      iter #   2 total cpu time :   189.2 secs   av.it.:   2.5
      thresh= 4.178E-04 alpha_mix =  0.300 |ddv_scf|^2 =  6.868E-07

      iter #   3 total cpu time :   190.2 secs   av.it.:   2.6
      thresh= 8.287E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.107E-07

      iter #   4 total cpu time :   191.2 secs   av.it.:   2.7
      thresh= 4.590E-05 alpha_mix =  0.300 |ddv_scf|^2 =  9.268E-10

      iter #   5 total cpu time :   192.0 secs   av.it.:   3.0
      thresh= 3.044E-06 alpha_mix =  0.300 |ddv_scf|^2 =  7.399E-11

      iter #   6 total cpu time :   193.1 secs   av.it.:   2.8
      thresh= 8.602E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.368E-11

      iter #   7 total cpu time :   194.1 secs   av.it.:   2.8
      thresh= 3.699E-07 alpha_mix =  0.300 |ddv_scf|^2 =  7.323E-13

      iter #   8 total cpu time :   195.1 secs   av.it.:   2.9
      thresh= 8.557E-08 alpha_mix =  0.300 |ddv_scf|^2 =  7.712E-14

      iter #   9 total cpu time :   196.1 secs   av.it.:   2.9
      thresh= 2.777E-08 alpha_mix =  0.300 |ddv_scf|^2 =  4.718E-15

      iter #  10 total cpu time :   197.1 secs   av.it.:   2.8
      thresh= 6.869E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.620E-15

      iter #  11 total cpu time :   197.7 secs   av.it.:   2.8
      thresh= 4.025E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.833E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :   199.0 secs   av.it.:   1.8
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  2.087E-05

      iter #   2 total cpu time :   199.9 secs   av.it.:   2.5
      thresh= 4.568E-04 alpha_mix =  0.300 |ddv_scf|^2 =  7.685E-07

      iter #   3 total cpu time :   201.0 secs   av.it.:   2.6
      thresh= 8.766E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.162E-07

      iter #   4 total cpu time :   201.9 secs   av.it.:   2.7
      thresh= 4.650E-05 alpha_mix =  0.300 |ddv_scf|^2 =  6.628E-09

      iter #   5 total cpu time :   202.9 secs   av.it.:   2.8
      thresh= 8.141E-06 alpha_mix =  0.300 |ddv_scf|^2 =  6.782E-11

      iter #   6 total cpu time :   203.9 secs   av.it.:   2.9
      thresh= 8.235E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.447E-11

      iter #   7 total cpu time :   205.0 secs   av.it.:   2.8
      thresh= 4.947E-07 alpha_mix =  0.300 |ddv_scf|^2 =  3.221E-13

      iter #   8 total cpu time :   205.9 secs   av.it.:   2.9
      thresh= 5.675E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.148E-13

      iter #   9 total cpu time :   206.8 secs   av.it.:   2.8
      thresh= 3.389E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.297E-15

      iter #  10 total cpu time :   207.8 secs   av.it.:   2.9
      thresh= 5.742E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.142E-15

      iter #  11 total cpu time :   208.5 secs   av.it.:   2.8
      thresh= 3.380E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.268E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :   209.8 secs   av.it.:   1.8
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.282E-05

      iter #   2 total cpu time :   210.7 secs   av.it.:   2.5
      thresh= 3.580E-04 alpha_mix =  0.300 |ddv_scf|^2 =  6.779E-07

      iter #   3 total cpu time :   211.7 secs   av.it.:   2.6
      thresh= 8.234E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.285E-07

      iter #   4 total cpu time :   212.6 secs   av.it.:   2.7
      thresh= 4.781E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.727E-08

      iter #   5 total cpu time :   213.7 secs   av.it.:   2.8
      thresh= 1.314E-05 alpha_mix =  0.300 |ddv_scf|^2 =  7.316E-11

      iter #   6 total cpu time :   214.8 secs   av.it.:   3.0
      thresh= 8.553E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.642E-11

      iter #   7 total cpu time :   215.7 secs   av.it.:   2.8
      thresh= 5.140E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.773E-13

      iter #   8 total cpu time :   216.6 secs   av.it.:   3.0
      thresh= 4.211E-08 alpha_mix =  0.300 |ddv_scf|^2 =  7.400E-14

      iter #   9 total cpu time :   217.6 secs   av.it.:   2.8
      thresh= 2.720E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.650E-15

      iter #  10 total cpu time :   218.2 secs   av.it.:   3.0
      thresh= 4.062E-09 alpha_mix =  0.300 |ddv_scf|^2 =  5.789E-16

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =   48
     List of q in the star:
          1   0.088388348  -0.265165043   0.441941738
          2   0.088388348   0.441941738  -0.265165043
          3   0.441941738   0.088388348  -0.265165043
          4  -0.265165043   0.441941738   0.088388348
          5   0.441941738  -0.265165043   0.088388348
          6  -0.265165043   0.088388348   0.441941738
          7  -0.265165043  -0.088388348   0.441941738
          8   0.265165043   0.088388348   0.441941738
          9   0.441941738   0.265165043   0.088388348
         10  -0.441941738   0.265165043  -0.088388348
         11   0.441941738  -0.265165043  -0.088388348
         12  -0.441941738  -0.265165043   0.088388348
         13  -0.088388348   0.441941738  -0.265165043
         14  -0.088388348  -0.441941738   0.265165043
         15   0.088388348   0.441941738   0.265165043
         16   0.088388348  -0.441941738  -0.265165043
         17  -0.088388348   0.265165043   0.441941738
         18   0.265165043   0.441941738  -0.088388348
         19  -0.265165043  -0.441941738  -0.088388348
         20   0.265165043  -0.441941738   0.088388348
         21  -0.088388348  -0.265165043  -0.441941738
         22   0.441941738  -0.088388348   0.265165043
         23  -0.441941738  -0.088388348  -0.265165043
         24  -0.441941738   0.088388348   0.265165043
         25  -0.088388348   0.265165043  -0.441941738
         26   0.088388348  -0.265165043  -0.441941738
         27   0.088388348   0.265165043   0.441941738
         28  -0.088388348  -0.265165043   0.441941738
         29   0.265165043  -0.088388348   0.441941738
         30   0.088388348   0.265165043  -0.441941738
         31   0.265165043   0.088388348  -0.441941738
         32  -0.265165043  -0.088388348  -0.441941738
         33  -0.441941738  -0.265165043  -0.088388348
         34  -0.265165043   0.088388348  -0.441941738
         35  -0.441941738   0.265165043   0.088388348
         36   0.441941738   0.265165043  -0.088388348
         37   0.088388348  -0.441941738   0.265165043
         38   0.265165043  -0.088388348  -0.441941738
         39  -0.088388348  -0.441941738  -0.265165043
         40  -0.088388348   0.441941738   0.265165043
         41   0.265165043  -0.441941738  -0.088388348
         42  -0.265165043  -0.441941738   0.088388348
         43   0.265165043   0.441941738   0.088388348
         44  -0.265165043   0.441941738  -0.088388348
         45  -0.441941738  -0.088388348   0.265165043
         46  -0.441941738   0.088388348  -0.265165043
         47   0.441941738   0.088388348   0.265165043
         48   0.441941738  -0.088388348  -0.265165043

     Diagonalizing the dynamical matrix

     q = (    0.088388348  -0.265165043   0.441941738 ) 

 **************************************************************************
     freq (    1) =       5.077339 [THz] =     169.361789 [cm-1]
     freq (    2) =       6.387391 [THz] =     213.060416 [cm-1]
     freq (    3) =       8.905263 [THz] =     297.047616 [cm-1]
 **************************************************************************

     Calculation of q =   -0.6187184   0.0883883   0.0883883
     [opt_tetra]  Optimized tetrahedron method is used.

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         559     283    121                 8801     3119     869

     Using Slab Decomposition


     Title: 
     Phonon                                                                     


     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.3877  a.u.
     unit-cell volume          =     110.5871 (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     =      35.0000  Ry
     charge density cutoff     =     280.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=   5.387739  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) = (   0.000000   0.707107   0.707107 )  
               a(2) = (   0.707107   0.000000   0.707107 )  
               a(3) = (   0.707107   0.707107   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -0.707107  0.707107  0.707107 )  
               b(2) = (  0.707107 -0.707107  0.707107 )  
               b(3) = (  0.707107  0.707107 -0.707107 )  


     PseudoPot. # 1 for Al read from file:
     ../../../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    26.98154     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:     8801 G-vectors     FFT dimensions: (  30,  30,  30)

     Smooth grid:     3119 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       3.92 MB

     Estimated total dynamical RAM >      94.02 MB

     Check: negative core charge=   -0.000003

     The potential is recalculated from file :
     ./_ph0/pwscf.q_8/pwscf.save/charge-density

     Starting wfcs are    4 atomic +    2 random wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  3.33E-10,  avg # of iterations = 17.7

     total cpu time spent up to now is       20.3 secs

     End of band structure calculation

     Number of k-points >= 100: set verbosity='high' to print the bands.

     the Fermi energy is     7.9299 ev

     Writing output data file ./_ph0/pwscf.q_8/pwscf.save/
 
     [dfpt_tetra]  Dos(E_F)[/Ry] :   0.4128430E+01

     Phonon                                                                     

     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.3877  a.u.
     unit-cell volume          =     110.5871 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     kinetic-energy cut-off    =      35.0000  Ry
     charge density cut-off    =     280.0000  Ry
     convergence threshold     =      1.0E-15
     beta                      =       0.3000
     number of iterations used =            4
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)


     celldm(1)=    5.38774  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) = (  0.0000  0.7071  0.7071 )  
               a(2) = (  0.7071  0.0000  0.7071 )  
               a(3) = (  0.7071  0.7071  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -0.7071  0.7071  0.7071 )  
               b(2) = (  0.7071 -0.7071  0.7071 )  
               b(3) = (  0.7071  0.7071 -0.7071 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Al  26.9815   tau(    1) = (    0.00000    0.00000    0.00000  )

     Computing dynamical matrix for 
                    q = (  -0.6187184   0.0883883   0.0883883 )

      2 Sym.Ops. (no q -> -q+G )


     G cutoff =  205.8787  (   8801 G-vectors)     FFT grid: ( 30, 30, 30)
     G cutoff =  102.9393  (   3119 G-vectors)  smooth grid: ( 24, 24, 24)
     number of k points=   576

     PseudoPot. # 1 for Al read from file:
     ../../../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 displacements:
     There are    3 irreducible representations

     Representation     1      1 modes -  To be done

     Representation     2      1 modes -  To be done

     Representation     3      1 modes -  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       :   1m41.68s CPU   3m43.50s WALL



     Representation #   1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :   223.9 secs   av.it.:   1.8
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  6.703E-06

      iter #   2 total cpu time :   224.6 secs   av.it.:   2.5
      thresh= 2.589E-04 alpha_mix =  0.300 |ddv_scf|^2 =  6.209E-07

      iter #   3 total cpu time :   225.4 secs   av.it.:   2.6
      thresh= 7.879E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.608E-07

      iter #   4 total cpu time :   226.1 secs   av.it.:   2.7
      thresh= 4.010E-05 alpha_mix =  0.300 |ddv_scf|^2 =  8.892E-09

      iter #   5 total cpu time :   227.1 secs   av.it.:   2.8
      thresh= 9.430E-06 alpha_mix =  0.300 |ddv_scf|^2 =  4.331E-11

      iter #   6 total cpu time :   227.8 secs   av.it.:   3.0
      thresh= 6.581E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.409E-11

      iter #   7 total cpu time :   228.7 secs   av.it.:   2.7
      thresh= 3.753E-07 alpha_mix =  0.300 |ddv_scf|^2 =  8.227E-13

      iter #   8 total cpu time :   229.6 secs   av.it.:   2.8
      thresh= 9.070E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.367E-13

      iter #   9 total cpu time :   230.4 secs   av.it.:   2.8
      thresh= 3.697E-08 alpha_mix =  0.300 |ddv_scf|^2 =  5.345E-15

      iter #  10 total cpu time :   231.3 secs   av.it.:   2.9
      thresh= 7.311E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.653E-15

      iter #  11 total cpu time :   231.8 secs   av.it.:   2.8
      thresh= 4.066E-09 alpha_mix =  0.300 |ddv_scf|^2 =  2.427E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :   233.1 secs   av.it.:   1.3
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  7.624E-07

      iter #   2 total cpu time :   233.8 secs   av.it.:   2.5
      thresh= 8.732E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.740E-07

      iter #   3 total cpu time :   234.6 secs   av.it.:   2.5
      thresh= 6.116E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.996E-10

      iter #   4 total cpu time :   235.6 secs   av.it.:   3.0
      thresh= 1.731E-06 alpha_mix =  0.300 |ddv_scf|^2 =  4.125E-11

      iter #   5 total cpu time :   236.3 secs   av.it.:   2.6
      thresh= 6.422E-07 alpha_mix =  0.300 |ddv_scf|^2 =  4.964E-12

      iter #   6 total cpu time :   237.3 secs   av.it.:   2.8
      thresh= 2.228E-07 alpha_mix =  0.300 |ddv_scf|^2 =  4.265E-15

      iter #   7 total cpu time :   238.3 secs   av.it.:   3.1
      thresh= 6.531E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.781E-15

      iter #   8 total cpu time :   238.8 secs   av.it.:   2.7
      thresh= 4.220E-09 alpha_mix =  0.300 |ddv_scf|^2 =  4.933E-18

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :   240.1 secs   av.it.:   1.8
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  5.262E-06

      iter #   2 total cpu time :   241.1 secs   av.it.:   2.5
      thresh= 2.294E-04 alpha_mix =  0.300 |ddv_scf|^2 =  5.392E-07

      iter #   3 total cpu time :   241.8 secs   av.it.:   2.6
      thresh= 7.343E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.552E-07

      iter #   4 total cpu time :   242.6 secs   av.it.:   2.7
      thresh= 3.940E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.398E-09

      iter #   5 total cpu time :   243.4 secs   av.it.:   2.9
      thresh= 6.632E-06 alpha_mix =  0.300 |ddv_scf|^2 =  4.829E-11

      iter #   6 total cpu time :   244.2 secs   av.it.:   2.9
      thresh= 6.949E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.201E-11

      iter #   7 total cpu time :   245.0 secs   av.it.:   2.8
      thresh= 3.465E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.123E-12

      iter #   8 total cpu time :   246.0 secs   av.it.:   2.8
      thresh= 1.060E-07 alpha_mix =  0.300 |ddv_scf|^2 =  4.495E-14

      iter #   9 total cpu time :   246.7 secs   av.it.:   2.9
      thresh= 2.120E-08 alpha_mix =  0.300 |ddv_scf|^2 =  7.684E-15

      iter #  10 total cpu time :   247.5 secs   av.it.:   2.7
      thresh= 8.766E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.935E-15

      iter #  11 total cpu time :   248.0 secs   av.it.:   2.8
      thresh= 4.398E-09 alpha_mix =  0.300 |ddv_scf|^2 =  2.658E-16

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =   24
     List of q in the star:
          1  -0.618718434   0.088388348   0.088388348
          2   0.088388348  -0.618718434   0.088388348
          3   0.088388348   0.088388348  -0.618718434
          4   0.088388348   0.618718434   0.088388348
          5  -0.088388348  -0.618718434   0.088388348
          6   0.088388348  -0.088388348  -0.618718434
          7  -0.088388348  -0.088388348   0.618718434
          8   0.088388348   0.088388348   0.618718434
          9  -0.088388348   0.088388348  -0.618718434
         10   0.618718434   0.088388348   0.088388348
         11   0.618718434  -0.088388348  -0.088388348
         12  -0.618718434   0.088388348  -0.088388348
         13  -0.618718434  -0.088388348   0.088388348
         14   0.618718434  -0.088388348   0.088388348
         15  -0.088388348   0.088388348   0.618718434
         16   0.088388348  -0.088388348   0.618718434
         17  -0.088388348  -0.088388348  -0.618718434
         18   0.618718434   0.088388348  -0.088388348
         19   0.088388348   0.618718434  -0.088388348
         20  -0.088388348   0.618718434   0.088388348
         21  -0.088388348  -0.618718434  -0.088388348
         22  -0.618718434  -0.088388348  -0.088388348
         23   0.088388348  -0.618718434  -0.088388348
         24  -0.088388348   0.618718434  -0.088388348

     Diagonalizing the dynamical matrix

     q = (   -0.618718434   0.088388348   0.088388348 ) 

 **************************************************************************
     freq (    1) =       5.830025 [THz] =     194.468694 [cm-1]
     freq (    2) =       6.442866 [THz] =     214.910892 [cm-1]
     freq (    3) =       9.466136 [THz] =     315.756324 [cm-1]
 **************************************************************************

     Calculation of q =    0.2651650   0.2651650   0.2651650
     [opt_tetra]  Optimized tetrahedron method is used.

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         559     283    109                 8801     3119     749

     Using Slab Decomposition


     Title: 
     Phonon                                                                     


     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.3877  a.u.
     unit-cell volume          =     110.5871 (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     =      35.0000  Ry
     charge density cutoff     =     280.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=   5.387739  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) = (   0.000000   0.707107   0.707107 )  
               a(2) = (   0.707107   0.000000   0.707107 )  
               a(3) = (   0.707107   0.707107   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -0.707107  0.707107  0.707107 )  
               b(2) = (  0.707107 -0.707107  0.707107 )  
               b(3) = (  0.707107  0.707107 -0.707107 )  


     PseudoPot. # 1 for Al read from file:
     ../../../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    26.98154     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:     8801 G-vectors     FFT dimensions: (  30,  30,  30)

     Smooth grid:     3119 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       3.91 MB

     Estimated total dynamical RAM >      93.91 MB

     Check: negative core charge=   -0.000003

     The potential is recalculated from file :
     ./_ph0/pwscf.q_9/pwscf.save/charge-density

     Starting wfcs are    4 atomic +    2 random wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  3.33E-10,  avg # of iterations = 18.0

     total cpu time spent up to now is       21.8 secs

     End of band structure calculation

     Number of k-points >= 100: set verbosity='high' to print the bands.

     the Fermi energy is     7.9299 ev

     Writing output data file ./_ph0/pwscf.q_9/pwscf.save/
 
     [dfpt_tetra]  Dos(E_F)[/Ry] :   0.4128430E+01

     Phonon                                                                     

     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.3877  a.u.
     unit-cell volume          =     110.5871 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     kinetic-energy cut-off    =      35.0000  Ry
     charge density cut-off    =     280.0000  Ry
     convergence threshold     =      1.0E-15
     beta                      =       0.3000
     number of iterations used =            4
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)


     celldm(1)=    5.38774  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) = (  0.0000  0.7071  0.7071 )  
               a(2) = (  0.7071  0.0000  0.7071 )  
               a(3) = (  0.7071  0.7071  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -0.7071  0.7071  0.7071 )  
               b(2) = (  0.7071 -0.7071  0.7071 )  
               b(3) = (  0.7071  0.7071 -0.7071 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Al  26.9815   tau(    1) = (    0.00000    0.00000    0.00000  )

     Computing dynamical matrix for 
                    q = (   0.2651650   0.2651650   0.2651650 )

      6 Sym.Ops. (no q -> -q+G )


     G cutoff =  205.8787  (   8801 G-vectors)     FFT grid: ( 30, 30, 30)
     G cutoff =  102.9393  (   3119 G-vectors)  smooth grid: ( 24, 24, 24)
     number of k points=   240

     PseudoPot. # 1 for Al read from file:
     ../../../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 displacements:
     There are    2 irreducible representations

     Representation     1      1 modes -  To be done

     Representation     2      2 modes -  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       :   1m53.39s CPU   4m11.91s WALL



     Representation #   1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :   252.2 secs   av.it.:   1.9
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.413E-04

      iter #   2 total cpu time :   252.8 secs   av.it.:   2.3
      thresh= 1.189E-03 alpha_mix =  0.300 |ddv_scf|^2 =  2.821E-05

      iter #   3 total cpu time :   253.6 secs   av.it.:   2.3
      thresh= 5.311E-04 alpha_mix =  0.300 |ddv_scf|^2 =  3.040E-07

      iter #   4 total cpu time :   254.3 secs   av.it.:   2.7
      thresh= 5.514E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.853E-08

      iter #   5 total cpu time :   255.0 secs   av.it.:   2.7
      thresh= 2.203E-05 alpha_mix =  0.300 |ddv_scf|^2 =  6.183E-10

      iter #   6 total cpu time :   255.8 secs   av.it.:   2.9
      thresh= 2.487E-06 alpha_mix =  0.300 |ddv_scf|^2 =  2.632E-11

      iter #   7 total cpu time :   256.5 secs   av.it.:   2.9
      thresh= 5.130E-07 alpha_mix =  0.300 |ddv_scf|^2 =  9.431E-13

      iter #   8 total cpu time :   257.2 secs   av.it.:   2.8
      thresh= 9.711E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.976E-13

      iter #   9 total cpu time :   258.0 secs   av.it.:   2.6
      thresh= 4.446E-08 alpha_mix =  0.300 |ddv_scf|^2 =  4.299E-14

      iter #  10 total cpu time :   258.6 secs   av.it.:   2.8
      thresh= 2.074E-08 alpha_mix =  0.300 |ddv_scf|^2 =  8.641E-15

      iter #  11 total cpu time :   258.9 secs   av.it.:   2.8
      thresh= 9.295E-09 alpha_mix =  0.300 |ddv_scf|^2 =  2.633E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   2 modes #   2   3

     Self-consistent Calculation

      iter #   1 total cpu time :   260.4 secs   av.it.:   1.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  2.140E-07

      iter #   2 total cpu time :   261.7 secs   av.it.:   2.7
      thresh= 4.626E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.015E-07

      iter #   3 total cpu time :   262.9 secs   av.it.:   2.8
      thresh= 3.186E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.720E-10

      iter #   4 total cpu time :   264.2 secs   av.it.:   3.1
      thresh= 1.929E-06 alpha_mix =  0.300 |ddv_scf|^2 =  5.672E-12

      iter #   5 total cpu time :   265.6 secs   av.it.:   3.0
      thresh= 2.382E-07 alpha_mix =  0.300 |ddv_scf|^2 =  8.940E-13

      iter #   6 total cpu time :   266.9 secs   av.it.:   2.9
      thresh= 9.455E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.820E-15

      iter #   7 total cpu time :   267.4 secs   av.it.:   3.2
      thresh= 6.180E-09 alpha_mix =  0.300 |ddv_scf|^2 =  9.418E-16

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =    8
     List of q in the star:
          1   0.265165043   0.265165043   0.265165043
          2   0.265165043  -0.265165043   0.265165043
          3  -0.265165043   0.265165043   0.265165043
          4  -0.265165043  -0.265165043  -0.265165043
          5   0.265165043   0.265165043  -0.265165043
          6  -0.265165043  -0.265165043   0.265165043
          7  -0.265165043   0.265165043  -0.265165043
          8   0.265165043  -0.265165043  -0.265165043

     Diagonalizing the dynamical matrix

     q = (    0.265165043   0.265165043   0.265165043 ) 

 **************************************************************************
     freq (    1) =       4.295241 [THz] =     143.273823 [cm-1]
     freq (    2) =       4.295241 [THz] =     143.273823 [cm-1]
     freq (    3) =       9.012998 [THz] =     300.641240 [cm-1]
 **************************************************************************

     Calculation of q =   -0.2651650  -0.2651650   0.7954951
     [opt_tetra]  Optimized tetrahedron method is used.

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         559     283    121                 8801     3119     941

     Using Slab Decomposition


     Title: 
     Phonon                                                                     


     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.3877  a.u.
     unit-cell volume          =     110.5871 (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     =      35.0000  Ry
     charge density cutoff     =     280.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=   5.387739  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) = (   0.000000   0.707107   0.707107 )  
               a(2) = (   0.707107   0.000000   0.707107 )  
               a(3) = (   0.707107   0.707107   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -0.707107  0.707107  0.707107 )  
               b(2) = (  0.707107 -0.707107  0.707107 )  
               b(3) = (  0.707107  0.707107 -0.707107 )  


     PseudoPot. # 1 for Al read from file:
     ../../../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    26.98154     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:     8801 G-vectors     FFT dimensions: (  30,  30,  30)

     Smooth grid:     3119 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       3.92 MB

     Estimated total dynamical RAM >      94.18 MB

     Check: negative core charge=   -0.000003

     The potential is recalculated from file :
     ./_ph0/pwscf.q_10/pwscf.save/charge-density

     Starting wfcs are    4 atomic +    2 random wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  3.33E-10,  avg # of iterations = 17.7

     total cpu time spent up to now is       24.1 secs

     End of band structure calculation

     Number of k-points >= 100: set verbosity='high' to print the bands.

     the Fermi energy is     7.9299 ev

     Writing output data file ./_ph0/pwscf.q_10/pwscf.save/
 
     [dfpt_tetra]  Dos(E_F)[/Ry] :   0.4128430E+01

     Phonon                                                                     

     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.3877  a.u.
     unit-cell volume          =     110.5871 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     kinetic-energy cut-off    =      35.0000  Ry
     charge density cut-off    =     280.0000  Ry
     convergence threshold     =      1.0E-15
     beta                      =       0.3000
     number of iterations used =            4
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)


     celldm(1)=    5.38774  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) = (  0.0000  0.7071  0.7071 )  
               a(2) = (  0.7071  0.0000  0.7071 )  
               a(3) = (  0.7071  0.7071  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -0.7071  0.7071  0.7071 )  
               b(2) = (  0.7071 -0.7071  0.7071 )  
               b(3) = (  0.7071  0.7071 -0.7071 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Al  26.9815   tau(    1) = (    0.00000    0.00000    0.00000  )

     Computing dynamical matrix for 
                    q = (  -0.2651650  -0.2651650   0.7954951 )

      2 Sym.Ops. (no q -> -q+G )


     G cutoff =  205.8787  (   8801 G-vectors)     FFT grid: ( 30, 30, 30)
     G cutoff =  102.9393  (   3119 G-vectors)  smooth grid: ( 24, 24, 24)
     number of k points=   576

     PseudoPot. # 1 for Al read from file:
     ../../../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 displacements:
     There are    3 irreducible representations

     Representation     1      1 modes -  To be done

     Representation     2      1 modes -  To be done

     Representation     3      1 modes -  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       :   2m 1.34s CPU   4m33.13s WALL



     Representation #   1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :   273.5 secs   av.it.:   1.8
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  5.824E-06

      iter #   2 total cpu time :   274.2 secs   av.it.:   2.5
      thresh= 2.413E-04 alpha_mix =  0.300 |ddv_scf|^2 =  5.492E-07

      iter #   3 total cpu time :   275.1 secs   av.it.:   2.6
      thresh= 7.411E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.562E-07

      iter #   4 total cpu time :   275.8 secs   av.it.:   2.7
      thresh= 3.952E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.067E-09

      iter #   5 total cpu time :   276.6 secs   av.it.:   2.9
      thresh= 4.546E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.805E-11

      iter #   6 total cpu time :   277.3 secs   av.it.:   2.9
      thresh= 6.169E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.248E-11

      iter #   7 total cpu time :   278.1 secs   av.it.:   2.8
      thresh= 3.533E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.888E-13

      iter #   8 total cpu time :   279.0 secs   av.it.:   3.0
      thresh= 4.346E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.708E-14

      iter #   9 total cpu time :   280.0 secs   av.it.:   2.8
      thresh= 1.646E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.489E-15

      iter #  10 total cpu time :   280.5 secs   av.it.:   2.8
      thresh= 5.907E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.623E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :   281.7 secs   av.it.:   1.8
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  7.387E-06

      iter #   2 total cpu time :   282.4 secs   av.it.:   2.6
      thresh= 2.718E-04 alpha_mix =  0.300 |ddv_scf|^2 =  7.704E-07

      iter #   3 total cpu time :   283.3 secs   av.it.:   2.7
      thresh= 8.777E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.515E-07

      iter #   4 total cpu time :   284.0 secs   av.it.:   2.7
      thresh= 3.893E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.672E-08

      iter #   5 total cpu time :   284.9 secs   av.it.:   2.8
      thresh= 1.293E-05 alpha_mix =  0.300 |ddv_scf|^2 =  7.002E-11

      iter #   6 total cpu time :   285.7 secs   av.it.:   3.0
      thresh= 8.368E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.418E-11

      iter #   7 total cpu time :   286.4 secs   av.it.:   2.8
      thresh= 3.766E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.003E-12

      iter #   8 total cpu time :   287.2 secs   av.it.:   2.8
      thresh= 1.415E-07 alpha_mix =  0.300 |ddv_scf|^2 =  8.441E-15

      iter #   9 total cpu time :   288.0 secs   av.it.:   3.1
      thresh= 9.188E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.912E-15

      iter #  10 total cpu time :   288.4 secs   av.it.:   2.7
      thresh= 4.372E-09 alpha_mix =  0.300 |ddv_scf|^2 =  3.173E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :   289.7 secs   av.it.:   1.1
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  8.047E-07

      iter #   2 total cpu time :   290.5 secs   av.it.:   2.5
      thresh= 8.970E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.871E-07

      iter #   3 total cpu time :   291.3 secs   av.it.:   2.6
      thresh= 6.221E-05 alpha_mix =  0.300 |ddv_scf|^2 =  8.587E-10

      iter #   4 total cpu time :   292.0 secs   av.it.:   2.9
      thresh= 2.930E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.755E-11

      iter #   5 total cpu time :   292.8 secs   av.it.:   2.8
      thresh= 6.128E-07 alpha_mix =  0.300 |ddv_scf|^2 =  7.041E-12

      iter #   6 total cpu time :   293.5 secs   av.it.:   2.8
      thresh= 2.653E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.099E-14

      iter #   7 total cpu time :   294.3 secs   av.it.:   3.0
      thresh= 1.449E-08 alpha_mix =  0.300 |ddv_scf|^2 =  5.871E-15

      iter #   8 total cpu time :   294.7 secs   av.it.:   2.7
      thresh= 7.662E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.405E-17

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =   24
     List of q in the star:
          1  -0.265165043  -0.265165043   0.795495129
          2   0.795495129  -0.265165043  -0.265165043
          3  -0.265165043   0.795495129  -0.265165043
          4  -0.265165043   0.265165043   0.795495129
          5   0.265165043  -0.265165043   0.795495129
          6   0.795495129   0.265165043  -0.265165043
          7  -0.795495129   0.265165043   0.265165043
          8   0.795495129  -0.265165043   0.265165043
          9  -0.795495129  -0.265165043  -0.265165043
         10   0.265165043   0.795495129  -0.265165043
         11   0.265165043  -0.795495129   0.265165043
         12  -0.265165043   0.795495129   0.265165043
         13  -0.265165043  -0.795495129  -0.265165043
         14   0.265165043   0.265165043   0.795495129
         15   0.265165043   0.795495129   0.265165043
         16  -0.265165043  -0.795495129   0.265165043
         17   0.265165043  -0.795495129  -0.265165043
         18   0.265165043  -0.265165043  -0.795495129
         19   0.795495129   0.265165043   0.265165043
         20  -0.795495129   0.265165043  -0.265165043
         21  -0.795495129  -0.265165043   0.265165043
         22   0.265165043   0.265165043  -0.795495129
         23  -0.265165043  -0.265165043  -0.795495129
         24  -0.265165043   0.265165043  -0.795495129

     Diagonalizing the dynamical matrix

     q = (   -0.265165043  -0.265165043   0.795495129 ) 

 **************************************************************************
     freq (    1) =       5.347140 [THz] =     178.361385 [cm-1]
     freq (    2) =       7.550798 [THz] =     251.867506 [cm-1]
     freq (    3) =       9.115140 [THz] =     304.048355 [cm-1]
 **************************************************************************

     init_run     :      3.66s CPU      4.02s WALL (      10 calls)
     electrons    :     17.39s CPU     17.99s WALL (      10 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.02s WALL (      10 calls)
     potinit      :      0.58s CPU      0.90s WALL (      10 calls)
     hinit0       :      2.88s CPU      2.89s WALL (      10 calls)

     Called by electrons:
     c_bands      :     15.60s CPU     16.20s WALL (      10 calls)
     v_of_rho     :      0.24s CPU      0.24s WALL (      11 calls)
     newd         :      0.21s CPU      0.22s WALL (      11 calls)

     Called by c_bands:
     init_us_2    :      0.50s CPU      0.53s WALL (    4856 calls)
     cegterg      :      9.85s CPU     10.06s WALL (     320 calls)

     Called by *egterg:
     cdiaghg      :      0.51s CPU      0.52s WALL (    4978 calls)
     h_psi        :     36.36s CPU     37.29s WALL (   31577 calls)
     s_psi        :      0.66s CPU      0.68s WALL (   61663 calls)
     g_psi        :      0.17s CPU      0.17s WALL (    4726 calls)

     Called by h_psi:
     h_psi:calbec :      0.60s CPU      0.61s WALL (   31577 calls)
     vloc_psi     :     35.07s CPU     35.96s WALL (   31577 calls)
     add_vuspsi   :      0.40s CPU      0.42s WALL (   31577 calls)

     General routines
     calbec       :      1.02s CPU      1.05s WALL (   69124 calls)
     fft          :      3.46s CPU      3.53s WALL (    5438 calls)
     ffts         :      0.31s CPU      0.32s WALL (    1134 calls)
     fftw         :     45.64s CPU     46.85s WALL (  264690 calls)
     interpolate  :      0.68s CPU      0.71s WALL (     642 calls)
     davcio       :      0.42s CPU      1.44s WALL (   22755 calls)

     Parallel routines

     PHONON       :   2m 9.76s CPU   4m56.41s WALL

     INITIALIZATION: 
     phq_setup    :      0.80s CPU      1.22s WALL (      10 calls)
     phq_init     :     10.58s CPU     10.84s WALL (      10 calls)

     phq_init     :     10.58s CPU     10.84s WALL (      10 calls)
     set_drhoc    :      6.43s CPU      6.44s WALL (      30 calls)
     init_vloc    :      0.03s CPU      0.03s WALL (      11 calls)
     init_us_1    :      2.67s CPU      2.68s WALL (      11 calls)
     newd         :      0.21s CPU      0.22s WALL (      11 calls)
     dvanqq       :      0.54s CPU      0.54s WALL (      10 calls)
     drho         :      1.70s CPU      1.73s WALL (      10 calls)

     DYNAMICAL MATRIX:
     dynmat0      :      4.76s CPU      4.97s WALL (      10 calls)
     phqscf       :     96.11s CPU    252.14s WALL (      10 calls)
     dynmatrix    :      0.04s CPU      1.45s WALL (      10 calls)

     phqscf       :     96.11s CPU    252.14s WALL (      10 calls)
     solve_linter :     95.75s CPU    237.19s WALL (      28 calls)
     drhodv       :      0.32s CPU      0.34s WALL (      28 calls)

     dynmat0      :      4.76s CPU      4.97s WALL (      10 calls)
     dynmat_us    :      0.07s CPU      0.08s WALL (      10 calls)
     d2ionq       :      0.01s CPU      0.02s WALL (      10 calls)
     dynmatcc     :      4.44s CPU      4.45s WALL (      10 calls)

     dynmat_us    :      0.07s CPU      0.08s WALL (      10 calls)
     addusdynmat  :      0.00s CPU      0.00s WALL (      10 calls)

     phqscf       :     96.11s CPU    252.14s WALL (      10 calls)
     solve_linter :     95.75s CPU    237.19s WALL (      28 calls)

     solve_linter :     95.75s CPU    237.19s WALL (      28 calls)
     dvqpsi_us    :      1.21s CPU      1.23s WALL (     378 calls)
     ortho        :      0.28s CPU      0.28s WALL (    3807 calls)
     cgsolve      :     29.48s CPU     30.30s WALL (    3807 calls)
     incdrhoscf   :      9.64s CPU      9.86s WALL (    3807 calls)
     addusddens   :      4.12s CPU      4.17s WALL (     309 calls)
     vpsifft      :      8.26s CPU      8.53s WALL (    3429 calls)
     dv_of_drho   :      3.51s CPU      3.64s WALL (     296 calls)
     mix_pot      :      0.39s CPU     86.28s WALL (     281 calls)
     psymdvscf    :      0.84s CPU      0.85s WALL (     217 calls)
     newdq        :      4.09s CPU      4.13s WALL (     281 calls)
     adddvscf     :      0.12s CPU      0.12s WALL (    3429 calls)
     drhodvus     :      0.02s CPU      0.03s WALL (      28 calls)

     dvqpsi_us    :      1.21s CPU      1.23s WALL (     378 calls)
     dvqpsi_us_on :      0.08s CPU      0.08s WALL (     378 calls)

     cgsolve      :     29.48s CPU     30.30s WALL (    3807 calls)
     ch_psi       :     29.18s CPU     29.98s WALL (   26279 calls)

     ch_psi       :     29.18s CPU     29.98s WALL (   26279 calls)
     h_psi        :     36.36s CPU     37.29s WALL (   31577 calls)
     last         :      1.28s CPU      1.32s WALL (   26279 calls)

     h_psi        :     36.36s CPU     37.29s WALL (   31577 calls)
     add_vuspsi   :      0.40s CPU      0.42s WALL (   31577 calls)

     incdrhoscf   :      9.64s CPU      9.86s WALL (    3807 calls)
     addusdbec    :      0.16s CPU      0.16s WALL (    4185 calls)

     drhodvus     :      0.02s CPU      0.03s WALL (      28 calls)

      General routines
     calbec       :      1.02s CPU      1.05s WALL (   69124 calls)
     fft          :      3.46s CPU      3.53s WALL (    5438 calls)
     ffts         :      0.31s CPU      0.32s WALL (    1134 calls)
     fftw         :     45.64s CPU     46.85s WALL (  264690 calls)
     davcio       :      0.42s CPU      1.44s WALL (   22755 calls)
     write_rec    :      0.18s CPU     68.00s WALL (     309 calls)


     PHONON       :   2m 9.76s CPU   4m56.41s WALL


   This run was terminated on:  11:43:44  29Jun2022            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
