
     Program PHONON v.6.5 starts on 21Mar2020 at 18:41:11 

     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);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     1 processors

     MPI processes distributed on     1 nodes
     Fft bands division:     nmany     =       1

     Reading xml data from directory:

     ./aluminum.save/
     Message from routine qexsd_readschema :
     input info not found or not readable in xml file

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation= PZ
                           (   1   1   0   0   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         121     121     43                  869      869     181
 
     Reading collected, re-writing distributed wavefunctions


     Dynamical matrices for ( 3, 3, 3)  uniform grid of q-points
     (   4 q-points):
       N         xq(1)         xq(2)         xq(3) 
       1   0.000000000   0.000000000   0.000000000
       2  -0.333333333   0.333333333  -0.333333333
       3   0.000000000   0.666666667   0.000000000
       4   0.666666667  -0.000000000   0.666666667

     Calculation of q =    0.0000000   0.0000000   0.0000000

     DFPT for Al                                                                

     bravais-lattice index     =            2
     lattice parameter (alat)  =       7.5000  a.u.
     unit-cell volume          =     105.4688 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     kinetic-energy cut-off    =      15.0000  Ry
     charge density cut-off    =      60.0000  Ry
     convergence threshold     =      1.0E-10
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation= PZ
                           (   1   1   0   0   0   0   0)


     celldm(1)=    7.50000  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of alat)
               a(1) = ( -0.5000  0.0000  0.5000 )  
               a(2) = (  0.0000  0.5000  0.5000 )  
               a(3) = ( -0.5000  0.5000  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -1.0000 -1.0000  1.0000 )  
               b(2) = (  1.0000  1.0000  1.0000 )  
               b(3) = ( -1.0000  1.0000 -1.0000 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Al  26.9800   tau(    1) = (   -0.16667    0.33333    0.50000  )

     Computing dynamical matrix for 
                    q = (   0.0000000   0.0000000   0.0000000 )
 
     49 Sym.Ops. (with q -> -q+G )


     G cutoff =   85.4897  (    869 G-vectors)     FFT grid: ( 15, 15, 15)

     number of k points=    29  Marzari-Vanderbilt smearing, width (Ry)=  0.0500

     PseudoPot. # 1 for Al read from file:
     ../../pseudo/Al.pz-vbc.UPF
     MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  171 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     Mode symmetry, O_h (m-3m)  point group:


     Atomic displacements:
     There are   1 irreducible representations

     Representation     1      3 modes -T_1u G_15  G_4-  To be done



     Alpha used in Ewald sum =   0.7000
     PHONON       :      0.13s CPU      0.13s WALL



     Representation #  1 modes #   1  2  3

     Self-consistent Calculation
 
     Pert. #  1: Fermi energy shift (Ry) =    -5.4715E-25     4.3885E-37
     Pert. #  2: Fermi energy shift (Ry) =     9.4673E-25    -6.8962E-37
     Pert. #  3: Fermi energy shift (Ry) =    -1.4659E-24    -5.0154E-37

      iter #   1 total cpu time :     0.3 secs   av.it.:   3.2
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.431E-08
 
     Pert. #  1: Fermi energy shift (Ry) =    -1.9818E-24    -3.6734E-39
     Pert. #  2: Fermi energy shift (Ry) =    -5.5145E-25    -2.4489E-40
     Pert. #  3: Fermi energy shift (Ry) =    -2.1003E-25     7.6530E-42

      iter #   2 total cpu time :     0.5 secs   av.it.:   5.4
      thresh= 1.196E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.497E-09
 
     Pert. #  1: Fermi energy shift (Ry) =     7.7548E-26    -2.2041E-39
     Pert. #  2: Fermi energy shift (Ry) =    -3.1881E-25    -1.2245E-40
     Pert. #  3: Fermi energy shift (Ry) =     2.0733E-25    -1.7678E-39

      iter #   3 total cpu time :     0.7 secs   av.it.:   5.0
      thresh= 3.869E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.706E-13

     End of self-consistent calculation

     Convergence has been achieved 
 
     Number of q in the star =    1
     List of q in the star:
          1   0.000000000   0.000000000   0.000000000

     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.000000000 ) 

 **************************************************************************
     freq (    1) =       0.171313 [THz] =       5.714400 [cm-1]
     freq (    2) =       0.171313 [THz] =       5.714400 [cm-1]
     freq (    3) =       0.171313 [THz] =       5.714400 [cm-1]
 **************************************************************************

     Mode symmetry, O_h (m-3m)  point group:

     freq (  1 -  3) =          5.7  [cm-1]   --> T_1u G_15  G_4- I  

     Calculation of q =   -0.3333333   0.3333333  -0.3333333

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

 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         121     121     55                  869      869     283
 

     Title: 
     DFPT for Al                                                                


     bravais-lattice index     =            2
     lattice parameter (alat)  =       7.5000  a.u.
     unit-cell volume          =     105.4688 (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     =      15.0000  Ry
     charge density cutoff     =      60.0000  Ry
     Exchange-correlation= PZ
                           (   1   1   0   0   0   0   0)

     celldm(1)=   7.500000  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  -0.500000   0.000000   0.500000 )  
               a(2) = (   0.000000   0.500000   0.500000 )  
               a(3) = (  -0.500000   0.500000   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -1.000000 -1.000000  1.000000 )  
               b(2) = (  1.000000  1.000000  1.000000 )  
               b(3) = ( -1.000000  1.000000 -1.000000 )  


     PseudoPot. # 1 for Al read from file:
     ../../pseudo/Al.pz-vbc.UPF
     MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  171 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        Al             3.00    26.98000     Al( 1.00)

     48 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Al  tau(   1) = (  -0.1666667   0.3333333   0.5000000  )

     number of k points=   240  Marzari-Vanderbilt smearing, width (Ry)=  0.0500

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

     Dense  grid:      869 G-vectors     FFT dimensions: (  15,  15,  15)

     Estimated max dynamical RAM per process >       0.52 MB

     The potential is recalculated from file :
     ./_ph0/aluminum.q_2/aluminum.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 = 13.9

     total cpu time spent up to now is        2.5 secs

     End of band structure calculation

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

     the Fermi energy is     8.1776 ev

     Writing output data file ./_ph0/aluminum.q_2/aluminum.save/

     DFPT for Al                                                                

     bravais-lattice index     =            2
     lattice parameter (alat)  =       7.5000  a.u.
     unit-cell volume          =     105.4688 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     kinetic-energy cut-off    =      15.0000  Ry
     charge density cut-off    =      60.0000  Ry
     convergence threshold     =      1.0E-10
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation= PZ
                           (   1   1   0   0   0   0   0)


     celldm(1)=    7.50000  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of alat)
               a(1) = ( -0.5000  0.0000  0.5000 )  
               a(2) = (  0.0000  0.5000  0.5000 )  
               a(3) = ( -0.5000  0.5000  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -1.0000 -1.0000  1.0000 )  
               b(2) = (  1.0000  1.0000  1.0000 )  
               b(3) = ( -1.0000  1.0000 -1.0000 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Al  26.9800   tau(    1) = (   -0.16667    0.33333    0.50000  )

     Computing dynamical matrix for 
                    q = (  -0.3333333   0.3333333  -0.3333333 )
 
      6 Sym.Ops. (no q -> -q+G )


     G cutoff =   85.4897  (    869 G-vectors)     FFT grid: ( 15, 15, 15)

     number of k points=   240  Marzari-Vanderbilt smearing, width (Ry)=  0.0500

     PseudoPot. # 1 for Al read from file:
     ../../pseudo/Al.pz-vbc.UPF
     MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  171 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     Mode symmetry, C_3v (3m)   point group:


     Atomic displacements:
     There are   2 irreducible representations

     Representation     1      1 modes -A_1  L_1  To be done

     Representation     2      2 modes -E    L_3  To be done



     Alpha used in Ewald sum =   0.7000
     PHONON       :      2.99s CPU      3.28s WALL



     Representation #  1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :     3.5 secs   av.it.:   4.2
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  3.518E-03

      iter #   2 total cpu time :     3.7 secs   av.it.:   4.9
      thresh= 5.931E-03 alpha_mix =  0.700 |ddv_scf|^2 =  4.242E-02

      iter #   3 total cpu time :     3.9 secs   av.it.:   4.2
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  4.345E-07

      iter #   4 total cpu time :     4.1 secs   av.it.:   5.7
      thresh= 6.592E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.740E-08

      iter #   5 total cpu time :     4.3 secs   av.it.:   5.4
      thresh= 1.319E-05 alpha_mix =  0.700 |ddv_scf|^2 =  3.003E-10

      iter #   6 total cpu time :     4.4 secs   av.it.:   5.3
      thresh= 1.733E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.522E-11

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 modes #   2  3

     Self-consistent Calculation

      iter #   1 total cpu time :     4.8 secs   av.it.:   3.4
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  3.926E-08

      iter #   2 total cpu time :     5.3 secs   av.it.:   5.9
      thresh= 1.981E-05 alpha_mix =  0.700 |ddv_scf|^2 =  3.548E-09

      iter #   3 total cpu time :     5.6 secs   av.it.:   5.7
      thresh= 5.956E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.653E-11

     End of self-consistent calculation

     Convergence has been achieved 
 
     Number of q in the star =    8
     List of q in the star:
          1  -0.333333333   0.333333333  -0.333333333
          2   0.333333333   0.333333333  -0.333333333
          3   0.333333333   0.333333333   0.333333333
          4  -0.333333333   0.333333333   0.333333333
          5   0.333333333  -0.333333333   0.333333333
          6  -0.333333333  -0.333333333  -0.333333333
          7   0.333333333  -0.333333333  -0.333333333
          8  -0.333333333  -0.333333333   0.333333333

     Diagonalizing the dynamical matrix

     q = (   -0.333333333   0.333333333  -0.333333333 ) 

 **************************************************************************
     freq (    1) =       4.148605 [THz] =     138.382553 [cm-1]
     freq (    2) =       4.148605 [THz] =     138.382553 [cm-1]
     freq (    3) =       7.965027 [THz] =     265.684710 [cm-1]
 **************************************************************************

     Mode symmetry, C_3v (3m)   point group:

     freq (  1 -  2) =        138.4  [cm-1]   --> E    L_3           
     freq (  3 -  3) =        265.7  [cm-1]   --> A_1  L_1           

     Calculation of q =    0.0000000   0.6666667   0.0000000
 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         121     121     55                  869      869     283
 

     Title: 
     DFPT for Al                                                                


     bravais-lattice index     =            2
     lattice parameter (alat)  =       7.5000  a.u.
     unit-cell volume          =     105.4688 (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     =      15.0000  Ry
     charge density cutoff     =      60.0000  Ry
     Exchange-correlation= PZ
                           (   1   1   0   0   0   0   0)

     celldm(1)=   7.500000  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  -0.500000   0.000000   0.500000 )  
               a(2) = (   0.000000   0.500000   0.500000 )  
               a(3) = (  -0.500000   0.500000   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -1.000000 -1.000000  1.000000 )  
               b(2) = (  1.000000  1.000000  1.000000 )  
               b(3) = ( -1.000000  1.000000 -1.000000 )  


     PseudoPot. # 1 for Al read from file:
     ../../pseudo/Al.pz-vbc.UPF
     MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  171 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        Al             3.00    26.98000     Al( 1.00)

     48 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Al  tau(   1) = (  -0.1666667   0.3333333   0.5000000  )

     number of k points=   200  Marzari-Vanderbilt smearing, width (Ry)=  0.0500

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

     Dense  grid:      869 G-vectors     FFT dimensions: (  15,  15,  15)

     Estimated max dynamical RAM per process >       0.52 MB

     The potential is recalculated from file :
     ./_ph0/aluminum.q_3/aluminum.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 = 13.4

     total cpu time spent up to now is        4.4 secs

     End of band structure calculation

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

     the Fermi energy is     8.1776 ev

     Writing output data file ./_ph0/aluminum.q_3/aluminum.save/

     DFPT for Al                                                                

     bravais-lattice index     =            2
     lattice parameter (alat)  =       7.5000  a.u.
     unit-cell volume          =     105.4688 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     kinetic-energy cut-off    =      15.0000  Ry
     charge density cut-off    =      60.0000  Ry
     convergence threshold     =      1.0E-10
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation= PZ
                           (   1   1   0   0   0   0   0)


     celldm(1)=    7.50000  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of alat)
               a(1) = ( -0.5000  0.0000  0.5000 )  
               a(2) = (  0.0000  0.5000  0.5000 )  
               a(3) = ( -0.5000  0.5000  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -1.0000 -1.0000  1.0000 )  
               b(2) = (  1.0000  1.0000  1.0000 )  
               b(3) = ( -1.0000  1.0000 -1.0000 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Al  26.9800   tau(    1) = (   -0.16667    0.33333    0.50000  )

     Computing dynamical matrix for 
                    q = (   0.0000000   0.6666667   0.0000000 )
 
      8 Sym.Ops. (no q -> -q+G )


     G cutoff =   85.4897  (    869 G-vectors)     FFT grid: ( 15, 15, 15)

     number of k points=   200  Marzari-Vanderbilt smearing, width (Ry)=  0.0500

     PseudoPot. # 1 for Al read from file:
     ../../pseudo/Al.pz-vbc.UPF
     MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  171 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     Mode symmetry, C_4v (4mm)  point group:


     Atomic displacements:
     There are   2 irreducible representations

     Representation     1      1 modes -A_1  G_1 D_1  To be done

     Representation     2      2 modes -E    G_5 D_5  To be done



     Alpha used in Ewald sum =   0.7000
     PHONON       :      7.03s CPU      7.56s WALL



     Representation #  1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :     7.7 secs   av.it.:   3.9
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.254E-03

      iter #   2 total cpu time :     7.9 secs   av.it.:   4.8
      thresh= 3.541E-03 alpha_mix =  0.700 |ddv_scf|^2 =  7.438E-03

      iter #   3 total cpu time :     8.0 secs   av.it.:   3.9
      thresh= 8.624E-03 alpha_mix =  0.700 |ddv_scf|^2 =  2.413E-08

      iter #   4 total cpu time :     8.2 secs   av.it.:   5.9
      thresh= 1.553E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.008E-09

      iter #   5 total cpu time :     8.4 secs   av.it.:   5.1
      thresh= 4.481E-06 alpha_mix =  0.700 |ddv_scf|^2 =  8.945E-11

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 modes #   2  3

     Self-consistent Calculation

      iter #   1 total cpu time :     8.7 secs   av.it.:   3.5
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.952E-07

      iter #   2 total cpu time :     9.1 secs   av.it.:   5.9
      thresh= 4.419E-05 alpha_mix =  0.700 |ddv_scf|^2 =  3.533E-09

      iter #   3 total cpu time :     9.4 secs   av.it.:   5.2
      thresh= 5.944E-06 alpha_mix =  0.700 |ddv_scf|^2 =  3.341E-10

      iter #   4 total cpu time :     9.7 secs   av.it.:   5.3
      thresh= 1.828E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.383E-14

     End of self-consistent calculation

     Convergence has been achieved 
 
     Number of q in the star =    6
     List of q in the star:
          1   0.000000000   0.666666667   0.000000000
          2  -0.666666667   0.000000000   0.000000000
          3   0.000000000  -0.666666667   0.000000000
          4   0.000000000   0.000000000   0.666666667
          5   0.000000000   0.000000000  -0.666666667
          6   0.666666667   0.000000000   0.000000000

     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.666666667   0.000000000 ) 

 **************************************************************************
     freq (    1) =       5.018941 [THz] =     167.413840 [cm-1]
     freq (    2) =       5.018941 [THz] =     167.413840 [cm-1]
     freq (    3) =       7.432765 [THz] =     247.930338 [cm-1]
 **************************************************************************

     Mode symmetry, C_4v (4mm)  point group:

     freq (  1 -  2) =        167.4  [cm-1]   --> E    G_5 D_5       
     freq (  3 -  3) =        247.9  [cm-1]   --> A_1  G_1 D_1       

     Calculation of q =    0.6666667  -0.0000000   0.6666667
 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         121     121     61                  869      869     331
 

     Title: 
     DFPT for Al                                                                


     bravais-lattice index     =            2
     lattice parameter (alat)  =       7.5000  a.u.
     unit-cell volume          =     105.4688 (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     =      15.0000  Ry
     charge density cutoff     =      60.0000  Ry
     Exchange-correlation= PZ
                           (   1   1   0   0   0   0   0)

     celldm(1)=   7.500000  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  -0.500000   0.000000   0.500000 )  
               a(2) = (   0.000000   0.500000   0.500000 )  
               a(3) = (  -0.500000   0.500000   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -1.000000 -1.000000  1.000000 )  
               b(2) = (  1.000000  1.000000  1.000000 )  
               b(3) = ( -1.000000  1.000000 -1.000000 )  


     PseudoPot. # 1 for Al read from file:
     ../../pseudo/Al.pz-vbc.UPF
     MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  171 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        Al             3.00    26.98000     Al( 1.00)

     48 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Al  tau(   1) = (  -0.1666667   0.3333333   0.5000000  )

     number of k points=   328  Marzari-Vanderbilt smearing, width (Ry)=  0.0500

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

     Dense  grid:      869 G-vectors     FFT dimensions: (  15,  15,  15)

     Estimated max dynamical RAM per process >       0.52 MB

     The potential is recalculated from file :
     ./_ph0/aluminum.q_4/aluminum.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 = 13.7

     total cpu time spent up to now is        7.5 secs

     End of band structure calculation

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

     the Fermi energy is     8.1776 ev

     Writing output data file ./_ph0/aluminum.q_4/aluminum.save/

     DFPT for Al                                                                

     bravais-lattice index     =            2
     lattice parameter (alat)  =       7.5000  a.u.
     unit-cell volume          =     105.4688 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     kinetic-energy cut-off    =      15.0000  Ry
     charge density cut-off    =      60.0000  Ry
     convergence threshold     =      1.0E-10
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation= PZ
                           (   1   1   0   0   0   0   0)


     celldm(1)=    7.50000  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of alat)
               a(1) = ( -0.5000  0.0000  0.5000 )  
               a(2) = (  0.0000  0.5000  0.5000 )  
               a(3) = ( -0.5000  0.5000  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -1.0000 -1.0000  1.0000 )  
               b(2) = (  1.0000  1.0000  1.0000 )  
               b(3) = ( -1.0000  1.0000 -1.0000 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Al  26.9800   tau(    1) = (   -0.16667    0.33333    0.50000  )

     Computing dynamical matrix for 
                    q = (   0.6666667  -0.0000000   0.6666667 )
 
      4 Sym.Ops. (no q -> -q+G )


     G cutoff =   85.4897  (    869 G-vectors)     FFT grid: ( 15, 15, 15)

     number of k points=   328  Marzari-Vanderbilt smearing, width (Ry)=  0.0500

     PseudoPot. # 1 for Al read from file:
     ../../pseudo/Al.pz-vbc.UPF
     MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  171 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     Mode symmetry, C_2v (mm2)  point group:


     Atomic displacements:
     There are   3 irreducible representations

     Representation     1      1 modes -A_1  D_1  S_1  To be done

     Representation     2      1 modes -B_1  D_3  S_3  To be done

     Representation     3      1 modes -B_2  D_4  S_4  To be done



     Alpha used in Ewald sum =   0.7000
     PHONON       :     12.02s CPU     12.82s WALL



     Representation #  1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :    13.1 secs   av.it.:   4.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  6.881E-05

      iter #   2 total cpu time :    13.4 secs   av.it.:   5.3
      thresh= 8.295E-04 alpha_mix =  0.700 |ddv_scf|^2 =  4.325E-05

      iter #   3 total cpu time :    13.7 secs   av.it.:   4.9
      thresh= 6.577E-04 alpha_mix =  0.700 |ddv_scf|^2 =  4.712E-08

      iter #   4 total cpu time :    13.9 secs   av.it.:   5.6
      thresh= 2.171E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.548E-09

      iter #   5 total cpu time :    14.2 secs   av.it.:   5.4
      thresh= 3.935E-06 alpha_mix =  0.700 |ddv_scf|^2 =  3.999E-12

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :    14.5 secs   av.it.:   3.3
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  4.901E-07

      iter #   2 total cpu time :    14.8 secs   av.it.:   5.3
      thresh= 7.000E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.410E-08

      iter #   3 total cpu time :    15.0 secs   av.it.:   4.8
      thresh= 1.188E-05 alpha_mix =  0.700 |ddv_scf|^2 =  9.888E-10

      iter #   4 total cpu time :    15.3 secs   av.it.:   4.8
      thresh= 3.145E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.093E-13

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :    15.6 secs   av.it.:   3.7
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.249E-05

      iter #   2 total cpu time :    15.9 secs   av.it.:   5.4
      thresh= 4.743E-04 alpha_mix =  0.700 |ddv_scf|^2 =  4.464E-06

      iter #   3 total cpu time :    16.1 secs   av.it.:   5.2
      thresh= 2.113E-04 alpha_mix =  0.700 |ddv_scf|^2 =  4.212E-09

      iter #   4 total cpu time :    16.4 secs   av.it.:   5.3
      thresh= 6.490E-06 alpha_mix =  0.700 |ddv_scf|^2 =  6.896E-12

     End of self-consistent calculation

     Convergence has been achieved 
 
     Number of q in the star =   12
     List of q in the star:
          1   0.666666667   0.000000000   0.666666667
          2   0.666666667   0.000000000  -0.666666667
          3  -0.666666667   0.000000000  -0.666666667
          4  -0.666666667   0.000000000   0.666666667
          5   0.000000000  -0.666666667   0.666666667
          6  -0.666666667   0.666666667   0.000000000
          7  -0.666666667  -0.666666667   0.000000000
          8   0.666666667   0.666666667   0.000000000
          9   0.666666667  -0.666666667   0.000000000
         10   0.000000000   0.666666667   0.666666667
         11   0.000000000   0.666666667  -0.666666667
         12   0.000000000  -0.666666667  -0.666666667

     Diagonalizing the dynamical matrix

     q = (    0.666666667  -0.000000000   0.666666667 ) 

 **************************************************************************
     freq (    1) =       5.584697 [THz] =     186.285431 [cm-1]
     freq (    2) =       8.202192 [THz] =     273.595686 [cm-1]
     freq (    3) =       8.264081 [THz] =     275.660073 [cm-1]
 **************************************************************************

     Mode symmetry, C_2v (mm2)  point group:

     freq (  1 -  1) =        186.3  [cm-1]   --> B_1  D_3  S_3      
     freq (  2 -  2) =        273.6  [cm-1]   --> A_1  D_1  S_1      
     freq (  3 -  3) =        275.7  [cm-1]   --> B_2  D_4  S_4      
 
     init_run     :      0.02s CPU      0.03s WALL (       3 calls)
     electrons    :      6.98s CPU      7.36s WALL (       3 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       3 calls)
     potinit      :      0.00s CPU      0.00s WALL (       3 calls)
     hinit0       :      0.01s CPU      0.01s WALL (       3 calls)

     Called by electrons:
     c_bands      :      6.97s CPU      7.36s WALL (       3 calls)
     v_of_rho     :      0.00s CPU      0.00s WALL (       4 calls)

     Called by c_bands:
     init_us_2    :      0.13s CPU      0.14s WALL (    6783 calls)
     cegterg      :      6.42s CPU      6.62s WALL (     815 calls)

     Called by sum_band:

     Called by *egterg:
     cdiaghg      :      1.36s CPU      1.34s WALL (   11282 calls)
     h_psi        :      9.43s CPU      9.78s WALL (   40946 calls)
     g_psi        :      0.09s CPU      0.08s WALL (   10514 calls)

     Called by h_psi:
     h_psi:calbec :      0.18s CPU      0.24s WALL (   40946 calls)
     vloc_psi     :      8.97s CPU      9.16s WALL (   40946 calls)
     add_vuspsi   :      0.15s CPU      0.18s WALL (   40946 calls)

     General routines
     calbec       :      0.22s CPU      0.26s WALL (   78910 calls)
     fft          :      0.01s CPU      0.02s WALL (     175 calls)
     ffts         :      0.05s CPU      0.06s WALL (    1315 calls)
     fftw         :     10.12s CPU     10.22s WALL (  245166 calls)
     davcio       :      0.12s CPU      0.40s WALL (   26115 calls)
 
     Parallel routines
 
     PHONON       :     15.37s CPU     16.41s WALL

     INITIALIZATION: 
     phq_setup    :      0.01s CPU      0.01s WALL (       4 calls)
     phq_init     :      0.06s CPU      0.07s WALL (       4 calls)
 
     phq_init     :      0.06s CPU      0.07s WALL (       4 calls)
     init_vloc    :      0.00s CPU      0.00s WALL (       4 calls)
     init_us_1    :      0.01s CPU      0.01s WALL (       4 calls)
 
     DYNAMICAL MATRIX:
     dynmat0      :      0.03s CPU      0.04s WALL (       4 calls)
     phqscf       :      8.08s CPU      8.69s WALL (       4 calls)
     dynmatrix    :      0.01s CPU      0.01s WALL (       4 calls)
 
     phqscf       :      8.08s CPU      8.69s WALL (       4 calls)
     solve_linter :      8.00s CPU      8.60s WALL (       8 calls)
     drhodv       :      0.07s CPU      0.08s WALL (       8 calls)
 
     dynmat0      :      0.03s CPU      0.04s WALL (       4 calls)
     dynmat_us    :      0.03s CPU      0.04s WALL (       4 calls)
     d2ionq       :      0.00s CPU      0.00s WALL (       4 calls)
 
     dynmat_us    :      0.03s CPU      0.04s WALL (       4 calls)
 
     phqscf       :      8.08s CPU      8.69s WALL (       4 calls)
     solve_linter :      8.00s CPU      8.60s WALL (       8 calls)
 
     solve_linter :      8.00s CPU      8.60s WALL (       8 calls)
     dvqpsi_us    :      0.82s CPU      0.82s WALL (    1239 calls)
     ortho        :      0.05s CPU      0.06s WALL (    5133 calls)
     cgsolve      :      5.05s CPU      5.46s WALL (    5133 calls)
     incdrhoscf   :      0.92s CPU      0.98s WALL (    5133 calls)
     vpsifft      :      0.75s CPU      0.74s WALL (    3894 calls)
     dv_of_drho   :      0.00s CPU      0.01s WALL (      47 calls)
     mix_pot      :      0.01s CPU      0.01s WALL (      34 calls)
     ef_shift     :      0.00s CPU      0.00s WALL (       4 calls)
     localdos     :      0.00s CPU      0.00s WALL (       1 calls)
     psymdvscf    :      0.10s CPU      0.10s WALL (      34 calls)
 
     dvqpsi_us    :      0.82s CPU      0.82s WALL (    1239 calls)
     dvqpsi_us_on :      0.03s CPU      0.03s WALL (    1239 calls)
 
     cgsolve      :      5.05s CPU      5.46s WALL (    5133 calls)
     ch_psi       :      4.93s CPU      5.30s WALL (   28849 calls)
 
     ch_psi       :      4.93s CPU      5.30s WALL (   28849 calls)
     h_psi        :      9.43s CPU      9.78s WALL (   40946 calls)
     last         :      0.21s CPU      0.26s WALL (   28849 calls)
 
     h_psi        :      9.43s CPU      9.78s WALL (   40946 calls)
     add_vuspsi   :      0.15s CPU      0.18s WALL (   40946 calls)
 
     incdrhoscf   :      0.92s CPU      0.98s WALL (    5133 calls)
 
 
      General routines
     calbec       :      0.22s CPU      0.26s WALL (   78910 calls)
     fft          :      0.01s CPU      0.02s WALL (     175 calls)
     ffts         :      0.05s CPU      0.06s WALL (    1315 calls)
     fftw         :     10.12s CPU     10.22s WALL (  245166 calls)
     davcio       :      0.12s CPU      0.40s WALL (   26115 calls)
     write_rec    :      0.05s CPU      0.07s WALL (      42 calls)
 
 
     PHONON       :     15.37s CPU     16.41s WALL

 
   This run was terminated on:  18:41:27  21Mar2020            

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