
     Program PHONON v.6.0 (svn rev. 13286) starts on  7Feb2017 at 14:36:14 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     4 processors
     path-images division:  nimage    =       2
     R & G space division:  proc/nbgrp/npool/nimage =       2

     Reading data from directory:
     /home/pietro/espresso-svn/tempdir/al.save

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1, nr2, nr3 values from input

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          60      60     21                  434      434      90
     Max          61      61     22                  435      435      91
     Sum         121     121     43                  869      869     181



     Dynamical matrices for ( 4, 4, 4)  uniform grid of q-points
     (   8q-points):
       N         xq(1)         xq(2)         xq(3) 
       1   0.000000000   0.000000000   0.000000000
       2  -0.250000000   0.250000000  -0.250000000
       3   0.500000000  -0.500000000   0.500000000
       4   0.000000000   0.500000000   0.000000000
       5   0.750000000  -0.250000000   0.750000000
       6   0.500000000   0.000000000   0.500000000
       7   0.000000000  -1.000000000   0.000000000
       8  -0.500000000  -1.000000000   0.000000000

      Image parallelization. There are  2 images and    17 representations
      The estimated total work is   256 self-consistent (scf) runs
      I am image number     0 and my work is about  124 scf runs. I calculate: 
      q point number     1, representations:
       0 1
      q point number     2, representations:
       0 1 2
      q point number     3, representations:
       0 1 2
      q point number     4, representations:
       0 1 2
      q point number     5, representations:
       0 1

     Calculation of q =    0.0000000   0.0000000   0.0000000

                                                                                

     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      =  SLA  PZ   NOGX NOGC ( 1  1  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) = (    0.00000    0.00000    0.00000  )

     Computing dynamical matrix for 
                    q = (   0.0000000   0.0000000   0.0000000 )

     49 Sym.Ops. (with q -> -q+G )


     G cutoff =   85.4897  (    435 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:
     /home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
     MD5 check sum: 614279c88ff8d45c90147292d03ed420
     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       :     0.26s CPU         0.27s WALL



     Representation #  1 modes #   1  2  3

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ry) =    -8.2718E-24    -2.5077E-37
     Pert. #  2: Fermi energy shift (Ry) =    -1.2959E-23     3.6048E-37
     Pert. #  3: Fermi energy shift (Ry) =    -6.8932E-25     3.1347E-38

      iter #   1 total cpu time :     0.4 secs   av.it.:   3.3
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.257E-08

     Pert. #  1: Fermi energy shift (Ry) =     6.6174E-24    -1.2245E-40
     Pert. #  2: Fermi energy shift (Ry) =    -1.3786E-24     1.0408E-39
     Pert. #  3: Fermi energy shift (Ry) =     2.8951E-24     0.0000E+00

      iter #   2 total cpu time :     0.5 secs   av.it.:   5.5
      thresh= 1.121E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.314E-09

     Pert. #  1: Fermi energy shift (Ry) =     2.3713E-23    -1.6224E-39
     Pert. #  2: Fermi energy shift (Ry) =    -1.2959E-23     1.1020E-39
     Pert. #  3: Fermi energy shift (Ry) =     4.1359E-24    -4.2857E-40

      iter #   3 total cpu time :     0.5 secs   av.it.:   5.3
      thresh= 3.625E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.570E-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) =       0.171792 [THz] =       5.730349 [cm-1]
     freq (    2) =       0.171792 [THz] =       5.730349 [cm-1]
     freq (    3) =       0.171792 [THz] =       5.730349 [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 =   -0.2500000   0.2500000  -0.2500000

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1, nr2, nr3 values from input

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          60      60     27                  434      434     129
     Max          61      61     28                  435      435     130
     Sum         121     121     55                  869      869     259



     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      =  SLA  PZ   NOGX NOGC ( 1  1  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:
     /home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
     MD5 check sum: 614279c88ff8d45c90147292d03ed420
     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) = (   0.0000000   0.0000000   0.0000000  )

     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 >       0.22MB

     Estimated total allocated dynamical RAM >       0.43MB

     The potential is recalculated from file :
     /home/pietro/espresso-svn/tempdir/_ph0/al.save/charge-density.dat

     Starting wfc are    4 atomic +    2 random wfc

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  3.33E-10,  avg # of iterations = 13.7

     total cpu time spent up to now is        1.4 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 al.save

                                                                                

     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      =  SLA  PZ   NOGX NOGC ( 1  1  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) = (    0.00000    0.00000    0.00000  )

     Computing dynamical matrix for 
                    q = (  -0.2500000   0.2500000  -0.2500000 )

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


     G cutoff =   85.4897  (    435 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:
     /home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
     MD5 check sum: 614279c88ff8d45c90147292d03ed420
     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       :     2.21s CPU         2.38s WALL



     Representation #  1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :     2.5 secs   av.it.:   4.2
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.094E-02

      iter #   2 total cpu time :     2.6 secs   av.it.:   4.9
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  9.107E-01

      iter #   3 total cpu time :     2.7 secs   av.it.:   4.8
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  5.174E-07

      iter #   4 total cpu time :     2.8 secs   av.it.:   5.2
      thresh= 7.193E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.406E-09

      iter #   5 total cpu time :     2.9 secs   av.it.:   5.5
      thresh= 4.906E-06 alpha_mix =  0.700 |ddv_scf|^2 =  4.296E-09

      iter #   6 total cpu time :     3.0 secs   av.it.:   4.0
      thresh= 6.555E-06 alpha_mix =  0.700 |ddv_scf|^2 =  6.216E-09

      iter #   7 total cpu time :     3.1 secs   av.it.:   4.1
      thresh= 7.884E-06 alpha_mix =  0.700 |ddv_scf|^2 =  6.986E-13

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 modes #   2  3

     Self-consistent Calculation

      iter #   1 total cpu time :     3.3 secs   av.it.:   3.5
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  3.275E-08

      iter #   2 total cpu time :     3.5 secs   av.it.:   6.0
      thresh= 1.810E-05 alpha_mix =  0.700 |ddv_scf|^2 =  3.070E-09

      iter #   3 total cpu time :     3.7 secs   av.it.:   5.7
      thresh= 5.541E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.011E-11

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =    8
     List of q in the star:
          1  -0.250000000   0.250000000  -0.250000000
          2   0.250000000  -0.250000000  -0.250000000
          3   0.250000000  -0.250000000   0.250000000
          4   0.250000000   0.250000000   0.250000000
          5  -0.250000000  -0.250000000  -0.250000000
          6  -0.250000000  -0.250000000   0.250000000
          7  -0.250000000   0.250000000   0.250000000
          8   0.250000000   0.250000000  -0.250000000

     Diagonalizing the dynamical matrix

     q = (   -0.250000000   0.250000000  -0.250000000 ) 

 **************************************************************************
     freq (    1) =       3.512797 [THz] =     117.174310 [cm-1]
     freq (    2) =       3.512797 [THz] =     117.174310 [cm-1]
     freq (    3) =       6.337296 [THz] =     211.389428 [cm-1]
 **************************************************************************

     Mode symmetry, C_3v (3m)   point group:

     freq (  1 -  2) =        117.2  [cm-1]   --> E    L_3           
     freq (  3 -  3) =        211.4  [cm-1]   --> A_1  L_1           

     Calculation of q =    0.5000000  -0.5000000   0.5000000

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1, nr2, nr3 values from input

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          60      60     30                  434      434     165
     Max          61      61     31                  435      435     166
     Sum         121     121     61                  869      869     331



     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      =  SLA  PZ   NOGX NOGC ( 1  1  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:
     /home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
     MD5 check sum: 614279c88ff8d45c90147292d03ed420
     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) = (   0.0000000   0.0000000   0.0000000  )

     number of k points=   130  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 >       0.22MB

     Estimated total allocated dynamical RAM >       0.43MB

     The potential is recalculated from file :
     /home/pietro/espresso-svn/tempdir/_ph0/al.save/charge-density.dat

     Starting wfc are    4 atomic +    2 random wfc

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  3.33E-10,  avg # of iterations = 13.8

     total cpu time spent up to now is        2.6 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 al.save

                                                                                

     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      =  SLA  PZ   NOGX NOGC ( 1  1  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) = (    0.00000    0.00000    0.00000  )

     Computing dynamical matrix for 
                    q = (   0.5000000  -0.5000000   0.5000000 )

     13 Sym.Ops. (with q -> -q+G )


     G cutoff =   85.4897  (    435 G-vectors)     FFT grid: ( 15, 15, 15)

     number of k points=   130  Marzari-Vanderbilt smearing, width (Ry)=  0.0500

     PseudoPot. # 1 for Al read from file:
     /home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
     MD5 check sum: 614279c88ff8d45c90147292d03ed420
     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, D_3d (-3m)  point group:


     Atomic displacements:
     There are   2 irreducible representations

     Representation     1      1 modes -A_2u L_2'  To be done

     Representation     2      2 modes -E_u  L_3'  To be done



     Alpha used in Ewald sum =   0.7000
     PHONON       :     4.27s CPU         4.72s WALL



     Representation #  1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :     4.8 secs   av.it.:   4.4
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.394E-04

      iter #   2 total cpu time :     4.8 secs   av.it.:   5.5
      thresh= 1.547E-03 alpha_mix =  0.700 |ddv_scf|^2 =  2.812E-04

      iter #   3 total cpu time :     4.9 secs   av.it.:   5.0
      thresh= 1.677E-03 alpha_mix =  0.700 |ddv_scf|^2 =  6.328E-09

      iter #   4 total cpu time :     5.0 secs   av.it.:   5.5
      thresh= 7.955E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.941E-10

      iter #   5 total cpu time :     5.0 secs   av.it.:   5.1
      thresh= 1.715E-06 alpha_mix =  0.700 |ddv_scf|^2 =  7.496E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 modes #   2  3

     Self-consistent Calculation

      iter #   1 total cpu time :     5.1 secs   av.it.:   3.3
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  3.601E-08

      iter #   2 total cpu time :     5.3 secs   av.it.:   5.8
      thresh= 1.898E-05 alpha_mix =  0.700 |ddv_scf|^2 =  3.165E-09

      iter #   3 total cpu time :     5.4 secs   av.it.:   5.5
      thresh= 5.626E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.781E-11

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =    4
     List of q in the star:
          1   0.500000000  -0.500000000   0.500000000
          2   0.500000000   0.500000000   0.500000000
          3  -0.500000000   0.500000000   0.500000000
          4   0.500000000   0.500000000  -0.500000000

     Diagonalizing the dynamical matrix

     q = (    0.500000000  -0.500000000   0.500000000 ) 

 **************************************************************************
     freq (    1) =       4.438899 [THz] =     148.065741 [cm-1]
     freq (    2) =       4.438899 [THz] =     148.065741 [cm-1]
     freq (    3) =       9.422584 [THz] =     314.303586 [cm-1]
 **************************************************************************

     Mode symmetry, D_3d (-3m)  point group:

     freq (  1 -  2) =        148.1  [cm-1]   --> E_u  L_3'          
     freq (  3 -  3) =        314.3  [cm-1]   --> A_2u L_2'          

     Calculation of q =    0.0000000   0.5000000   0.0000000

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1, nr2, nr3 values from input

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          60      60     27                  434      434     129
     Max          61      61     28                  435      435     130
     Sum         121     121     55                  869      869     259



     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      =  SLA  PZ   NOGX NOGC ( 1  1  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:
     /home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
     MD5 check sum: 614279c88ff8d45c90147292d03ed420
     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) = (   0.0000000   0.0000000   0.0000000  )

     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 >       0.22MB

     Estimated total allocated dynamical RAM >       0.43MB

     The potential is recalculated from file :
     /home/pietro/espresso-svn/tempdir/_ph0/al.save/charge-density.dat

     Starting wfc are    4 atomic +    2 random wfc

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  3.33E-10,  avg # of iterations = 13.3

     total cpu time spent up to now is        4.0 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 al.save

                                                                                

     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      =  SLA  PZ   NOGX NOGC ( 1  1  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) = (    0.00000    0.00000    0.00000  )

     Computing dynamical matrix for 
                    q = (   0.0000000   0.5000000   0.0000000 )

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


     G cutoff =   85.4897  (    435 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:
     /home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
     MD5 check sum: 614279c88ff8d45c90147292d03ed420
     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       :     6.27s CPU         6.91s WALL



     Representation #  1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :     7.0 secs   av.it.:   3.9
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  8.373E-03

      iter #   2 total cpu time :     7.1 secs   av.it.:   4.5
      thresh= 9.151E-03 alpha_mix =  0.700 |ddv_scf|^2 =  1.998E-01

      iter #   3 total cpu time :     7.2 secs   av.it.:   4.4
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  5.924E-08

      iter #   4 total cpu time :     7.3 secs   av.it.:   5.5
      thresh= 2.434E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.217E-09

      iter #   5 total cpu time :     7.3 secs   av.it.:   5.0
      thresh= 4.709E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.721E-10

      iter #   6 total cpu time :     7.4 secs   av.it.:   4.3
      thresh= 1.312E-06 alpha_mix =  0.700 |ddv_scf|^2 =  5.996E-12

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 modes #   2  3

     Self-consistent Calculation

      iter #   1 total cpu time :     7.6 secs   av.it.:   3.4
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  8.930E-08

      iter #   2 total cpu time :     7.8 secs   av.it.:   6.1
      thresh= 2.988E-05 alpha_mix =  0.700 |ddv_scf|^2 =  3.127E-09

      iter #   3 total cpu time :     7.9 secs   av.it.:   5.6
      thresh= 5.592E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.753E-10

      iter #   4 total cpu time :     8.1 secs   av.it.:   5.4
      thresh= 1.324E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.766E-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   0.500000000   0.000000000
          2   0.000000000  -0.500000000   0.000000000
          3   0.500000000   0.000000000   0.000000000
          4   0.000000000   0.000000000   0.500000000
          5   0.000000000   0.000000000  -0.500000000
          6  -0.500000000   0.000000000   0.000000000

     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.500000000   0.000000000 ) 

 **************************************************************************
     freq (    1) =       4.200462 [THz] =     140.112341 [cm-1]
     freq (    2) =       4.200462 [THz] =     140.112341 [cm-1]
     freq (    3) =       6.478673 [THz] =     216.105255 [cm-1]
 **************************************************************************

     Mode symmetry, C_4v (4mm)  point group:

     freq (  1 -  2) =        140.1  [cm-1]   --> E    G_5 D_5       
     freq (  3 -  3) =        216.1  [cm-1]   --> A_1  G_1 D_1       

     Calculation of q =    0.7500000  -0.2500000   0.7500000

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1, nr2, nr3 values from input

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          60      60     30                  434      434     168
     Max          61      61     31                  435      435     171
     Sum         121     121     61                  869      869     339



     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      =  SLA  PZ   NOGX NOGC ( 1  1  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:
     /home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
     MD5 check sum: 614279c88ff8d45c90147292d03ed420
     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) = (   0.0000000   0.0000000   0.0000000  )

     number of k points=   576  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 >       0.22MB

     Estimated total allocated dynamical RAM >       0.43MB

     The potential is recalculated from file :
     /home/pietro/espresso-svn/tempdir/_ph0/al.save/charge-density.dat

     Starting wfc are    4 atomic +    2 random wfc

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  3.33E-10,  avg # of iterations = 13.5

     total cpu time spent up to now is        7.7 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 al.save

                                                                                

     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      =  SLA  PZ   NOGX NOGC ( 1  1  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) = (    0.00000    0.00000    0.00000  )

     Computing dynamical matrix for 
                    q = (   0.7500000  -0.2500000   0.7500000 )

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


     G cutoff =   85.4897  (    435 G-vectors)     FFT grid: ( 15, 15, 15)

     number of k points=   576  Marzari-Vanderbilt smearing, width (Ry)=  0.0500

     PseudoPot. # 1 for Al read from file:
     /home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
     MD5 check sum: 614279c88ff8d45c90147292d03ed420
     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_s (m)     point group:


     Atomic displacements:
     There are   3 irreducible representations

     Representation     1      1 modes -A'  To be done

     Representation     2      1 modes -A'  Not done in this run

     Representation     3      1 modes -A''  Not done in this run

     Compute atoms:     1,



     Alpha used in Ewald sum =   0.7000
     PHONON       :    11.38s CPU        12.41s WALL



     Representation #  1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :    12.7 secs   av.it.:   4.1
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.561E-04

      iter #   2 total cpu time :    12.9 secs   av.it.:   5.4
      thresh= 1.250E-03 alpha_mix =  0.700 |ddv_scf|^2 =  2.316E-04

      iter #   3 total cpu time :    13.2 secs   av.it.:   4.7
      thresh= 1.522E-03 alpha_mix =  0.700 |ddv_scf|^2 =  1.117E-07

      iter #   4 total cpu time :    13.4 secs   av.it.:   5.7
      thresh= 3.342E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.666E-09

      iter #   5 total cpu time :    13.7 secs   av.it.:   5.6
      thresh= 5.164E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.506E-10

      iter #   6 total cpu time :    13.9 secs   av.it.:   5.6
      thresh= 1.227E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.689E-12

     End of self-consistent calculation

     Convergence has been achieved 

     Not diagonalizing because representation    2 is not done

     init_run     :      0.03s CPU      0.04s WALL (       4 calls)
     electrons    :      6.21s CPU      6.68s WALL (       4 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       4 calls)
     potinit      :      0.01s CPU      0.00s WALL (       4 calls)

     Called by electrons:
     c_bands      :      6.20s CPU      6.67s WALL (       4 calls)
     v_of_rho     :      0.00s CPU      0.00s WALL (       5 calls)

     Called by c_bands:
     init_us_2    :      0.11s CPU      0.12s WALL (    7801 calls)
     cegterg      :      5.78s CPU      6.20s WALL (    1194 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      5.43s CPU      5.80s WALL (   50213 calls)
     g_psi        :      0.04s CPU      0.04s WALL (   15534 calls)
     cdiaghg      :      1.88s CPU      2.07s WALL (   16680 calls)

     Called by h_psi:
     h_psi:pot    :      5.36s CPU      5.71s WALL (   50213 calls)
     h_psi:calbec :      0.27s CPU      0.31s WALL (   50213 calls)
     vloc_psi     :      4.72s CPU      5.10s WALL (   50213 calls)
     add_vuspsi   :      0.18s CPU      0.16s WALL (   50213 calls)

     General routines
     calbec       :      0.40s CPU      0.44s WALL (   93521 calls)
     fft          :      0.00s CPU      0.01s WALL (     197 calls)
     ffts         :      0.02s CPU      0.03s WALL (    1306 calls)
     fftw         :      4.64s CPU      5.11s WALL (  309694 calls)
     davcio       :      0.12s CPU      0.13s WALL (   29322 calls)

     Parallel routines
     fft_scatter  :      1.24s CPU      1.36s WALL (  311197 calls)

     PHONON       :    12.71s CPU        13.93s WALL

     INITIALIZATION: 
     phq_setup    :      0.02s CPU      0.02s WALL (       5 calls)
     phq_init     :      0.10s CPU      0.11s WALL (       5 calls)

     phq_init     :      0.10s CPU      0.11s WALL (       5 calls)
     init_vloc    :      0.00s CPU      0.00s WALL (       5 calls)
     init_us_1    :      0.00s CPU      0.01s WALL (       5 calls)

     DYNAMICAL MATRIX:
     dynmat0      :      0.06s CPU      0.06s WALL (       5 calls)
     phqscf       :      4.32s CPU      5.01s WALL (       5 calls)
     dynmatrix    :      0.01s CPU      0.01s WALL (       5 calls)

     phqscf       :      4.32s CPU      5.01s WALL (       5 calls)
     solve_linter :      4.24s CPU      4.92s WALL (       8 calls)
     drhodv       :      0.06s CPU      0.07s WALL (       8 calls)

     dynmat0      :      0.06s CPU      0.06s WALL (       5 calls)
     dynmat_us    :      0.05s CPU      0.06s WALL (       5 calls)
     d2ionq       :      0.00s CPU      0.00s WALL (       5 calls)

     dynmat_us    :      0.05s CPU      0.06s WALL (       5 calls)

     phqscf       :      4.32s CPU      5.01s WALL (       5 calls)
     solve_linter :      4.24s CPU      4.92s WALL (       8 calls)

     solve_linter :      4.24s CPU      4.92s WALL (       8 calls)
     dvqpsi_us    :      0.32s CPU      0.38s WALL (    1230 calls)
     ortho        :      0.03s CPU      0.07s WALL (    5664 calls)
     cgsolve      :      2.93s CPU      3.28s WALL (    5664 calls)
     incdrhoscf   :      0.30s CPU      0.41s WALL (    5664 calls)
     vpsifft      :      0.26s CPU      0.34s WALL (    4434 calls)
     dv_of_drho   :      0.00s CPU      0.01s WALL (      53 calls)
     mix_pot      :      0.01s CPU      0.01s WALL (      37 calls)
     ef_shift     :      0.00s CPU      0.00s WALL (       4 calls)
     localdos     :      0.00s CPU      0.00s WALL (       1 calls)
     psymdvscf    :      0.11s CPU      0.12s WALL (      37 calls)

     dvqpsi_us    :      0.32s CPU      0.38s WALL (    1230 calls)
     dvqpsi_us_on :      0.02s CPU      0.04s WALL (    1230 calls)

     cgsolve      :      2.93s CPU      3.28s WALL (    5664 calls)
     ch_psi       :      2.70s CPU      3.02s WALL (   32339 calls)

     ch_psi       :      2.70s CPU      3.02s WALL (   32339 calls)
     h_psi        :      5.43s CPU      5.80s WALL (   50213 calls)
     last         :      0.31s CPU      0.34s WALL (   32339 calls)

     h_psi        :      5.43s CPU      5.80s WALL (   50213 calls)
     add_vuspsi   :      0.18s CPU      0.16s WALL (   50213 calls)

     incdrhoscf   :      0.30s CPU      0.41s WALL (    5664 calls)


      General routines
     calbec       :      0.40s CPU      0.44s WALL (   93521 calls)
     fft          :      0.00s CPU      0.01s WALL (     197 calls)
     ffts         :      0.02s CPU      0.03s WALL (    1306 calls)
     fftw         :      4.64s CPU      5.11s WALL (  309694 calls)
     davcio       :      0.12s CPU      0.13s WALL (   29322 calls)
     write_rec    :      0.07s CPU      0.06s WALL (      45 calls)


     PHONON       :    12.71s CPU        13.94s WALL


   This run was terminated on:  14:36:28   7Feb2017            

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