
     Program PHONON v.6.0 (svn rev. 13286) starts on  7Feb2017 at 14:29: 5 

     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/_ph0/alas.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         120     120     48                 1221     1221     322
     Max         121     121     49                 1224     1224     323
     Sum         241     241     97                 2445     2445     645


      Image parallelization. There are  2 images and    38 representations
      The estimated total work is   336 self-consistent (scf) runs
      I am image number     0 and my work is about  165 scf runs. I calculate: 
      q point number     1, representations:
       0 1 2
      q point number     2, representations:
       0 1 2 3 4
      q point number     3, representations:
       0 1 2 3 4
      q point number     4, representations:
       0 1 2 3 4 5 6
      q point number     5, representations:
       0 1 2 3 4
        4 /   8 q-points for this run, from  5 to  8:
       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


     Calculation of q =    0.7500000  -0.2500000   0.7500000

     Bands found: reading from /home/pietro/espresso-svn/tempdir/_ph0/

     Reading data from directory:
     /home/pietro/espresso-svn/tempdir/_ph0/alas.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         120     120     48                 1221     1221     322
     Max         121     121     49                 1224     1224     323
     Sum         241     241     97                 2445     2445     645


     Restart in Phonon calculation

                                                                                

     bravais-lattice index     =            2
     lattice parameter (alat)  =      10.5000  a.u.
     unit-cell volume          =     289.4062 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            2
     kinetic-energy cut-off    =      16.0000  Ry
     charge density cut-off    =      64.0000  Ry
     convergence threshold     =      1.0E-12
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)


     celldm(1)=   10.50000  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  )
        2     As  74.9200   tau(    2) = (    0.25000    0.25000    0.25000  )

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

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


     G cutoff =  178.7306  (   1224 G-vectors)     FFT grid: ( 20, 20, 20)
     number of k points=    40

     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

     PseudoPot. # 2 for As read from file:
     /home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
     MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
     Pseudo is Norm-conserving, Zval =  5.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  525 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     Mode symmetry, C_s (m)     point group:


     Atomic displacements:
     There are   6 irreducible representations

     Representation     1      1 modes -A'  To be done

     Representation     2      1 modes -A'  To be done

     Representation     3      1 modes -A'  To be done

     Representation     4      1 modes -A'  To be done

     Representation     5      1 modes -A''  Done

     Representation     6      1 modes -A''  Done

     Compute atoms:     1,    2,


     PHONON       :     0.43s CPU         0.46s WALL



     Representation #  1 mode #   1

     Self-consistent Calculation

      iter #   3 total cpu time :     0.5 secs   av.it.:   7.8
      thresh= 1.520E-03 alpha_mix =  0.700 |ddv_scf|^2 =  1.033E-06

      iter #   4 total cpu time :     0.6 secs   av.it.:   8.5
      thresh= 1.017E-04 alpha_mix =  0.700 |ddv_scf|^2 =  7.459E-09

      iter #   5 total cpu time :     0.7 secs   av.it.:   8.7
      thresh= 8.636E-06 alpha_mix =  0.700 |ddv_scf|^2 =  6.044E-10

      iter #   6 total cpu time :     0.8 secs   av.it.:   8.6
      thresh= 2.459E-06 alpha_mix =  0.700 |ddv_scf|^2 =  9.956E-12

      iter #   7 total cpu time :     0.9 secs   av.it.:   8.6
      thresh= 3.155E-07 alpha_mix =  0.700 |ddv_scf|^2 =  3.216E-13

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :     1.0 secs   av.it.:   5.6
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  3.249E-05

      iter #   2 total cpu time :     1.1 secs   av.it.:   8.8
      thresh= 5.700E-04 alpha_mix =  0.700 |ddv_scf|^2 =  6.416E-05

      iter #   3 total cpu time :     1.2 secs   av.it.:   7.8
      thresh= 8.010E-04 alpha_mix =  0.700 |ddv_scf|^2 =  2.653E-07

      iter #   4 total cpu time :     1.3 secs   av.it.:   8.2
      thresh= 5.151E-05 alpha_mix =  0.700 |ddv_scf|^2 =  3.893E-09

      iter #   5 total cpu time :     1.4 secs   av.it.:   8.5
      thresh= 6.240E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.760E-10

      iter #   6 total cpu time :     1.5 secs   av.it.:   8.7
      thresh= 1.661E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.660E-11

      iter #   7 total cpu time :     1.5 secs   av.it.:   8.7
      thresh= 4.074E-07 alpha_mix =  0.700 |ddv_scf|^2 =  6.743E-13

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :     1.6 secs   av.it.:   6.3
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.537E-04

      iter #   2 total cpu time :     1.7 secs   av.it.:   8.7
      thresh= 1.240E-03 alpha_mix =  0.700 |ddv_scf|^2 =  3.325E-04

      iter #   3 total cpu time :     1.8 secs   av.it.:   7.8
      thresh= 1.824E-03 alpha_mix =  0.700 |ddv_scf|^2 =  1.125E-06

      iter #   4 total cpu time :     1.9 secs   av.it.:   8.4
      thresh= 1.061E-04 alpha_mix =  0.700 |ddv_scf|^2 =  6.383E-09

      iter #   5 total cpu time :     2.0 secs   av.it.:   8.8
      thresh= 7.990E-06 alpha_mix =  0.700 |ddv_scf|^2 =  5.601E-10

      iter #   6 total cpu time :     2.1 secs   av.it.:   8.5
      thresh= 2.367E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.256E-11

      iter #   7 total cpu time :     2.1 secs   av.it.:   8.4
      thresh= 3.545E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.821E-13

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  4 mode #   4

     Self-consistent Calculation

      iter #   1 total cpu time :     2.2 secs   av.it.:   5.3
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  9.536E-06

      iter #   2 total cpu time :     2.4 secs   av.it.:   8.9
      thresh= 3.088E-04 alpha_mix =  0.700 |ddv_scf|^2 =  1.109E-05

      iter #   3 total cpu time :     2.5 secs   av.it.:   8.2
      thresh= 3.330E-04 alpha_mix =  0.700 |ddv_scf|^2 =  3.916E-07

      iter #   4 total cpu time :     2.6 secs   av.it.:   8.2
      thresh= 6.258E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.967E-09

      iter #   5 total cpu time :     2.7 secs   av.it.:   8.6
      thresh= 5.447E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.110E-10

      iter #   6 total cpu time :     2.8 secs   av.it.:   8.7
      thresh= 1.453E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.069E-11

      iter #   7 total cpu time :     2.9 secs   av.it.:   8.7
      thresh= 3.269E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.710E-13

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =   12
     List of q in the star:
          1   0.750000000  -0.250000000   0.750000000
          2  -0.750000000  -0.250000000  -0.750000000
          3   0.250000000  -0.750000000   0.750000000
          4  -0.750000000   0.250000000   0.750000000
          5   0.750000000   0.250000000  -0.750000000
          6   0.750000000   0.750000000  -0.250000000
          7  -0.750000000  -0.750000000  -0.250000000
          8  -0.750000000   0.750000000   0.250000000
          9  -0.250000000   0.750000000   0.750000000
         10   0.250000000   0.750000000  -0.750000000
         11  -0.250000000  -0.750000000  -0.750000000
         12   0.750000000  -0.750000000   0.250000000
     In addition there is the -q list: 
          1  -0.750000000   0.250000000  -0.750000000
          2   0.750000000   0.250000000   0.750000000
          3  -0.250000000   0.750000000  -0.750000000
          4   0.750000000  -0.250000000  -0.750000000
          5  -0.750000000  -0.250000000   0.750000000
          6  -0.750000000  -0.750000000   0.250000000
          7   0.750000000   0.750000000   0.250000000
          8   0.750000000  -0.750000000  -0.250000000
          9   0.250000000  -0.750000000  -0.750000000
         10  -0.250000000  -0.750000000   0.750000000
         11   0.250000000   0.750000000   0.750000000
         12  -0.750000000   0.750000000  -0.250000000

     Diagonalizing the dynamical matrix

     q = (    0.750000000  -0.250000000   0.750000000 ) 

 **************************************************************************
     freq (    1) =       2.620970 [THz] =      87.426142 [cm-1]
     freq (    2) =       3.804496 [THz] =     126.904325 [cm-1]
     freq (    3) =       5.902946 [THz] =     196.901089 [cm-1]
     freq (    4) =      10.568994 [THz] =     352.543690 [cm-1]
     freq (    5) =      10.588743 [THz] =     353.202445 [cm-1]
     freq (    6) =      11.478003 [THz] =     382.864955 [cm-1]
 **************************************************************************

     Mode symmetry, C_s (m)     point group:

     freq (  1 -  1) =         87.4  [cm-1]   --> A''                
     freq (  2 -  2) =        126.9  [cm-1]   --> A'                 
     freq (  3 -  3) =        196.9  [cm-1]   --> A'                 
     freq (  4 -  4) =        352.5  [cm-1]   --> A''                
     freq (  5 -  5) =        353.2  [cm-1]   --> A'                 
     freq (  6 -  6) =        382.9  [cm-1]   --> A'                 

     PHONON       :     2.60s CPU         2.88s WALL

     INITIALIZATION: 
     phq_setup    :      0.00s CPU      0.00s WALL (       1 calls)
     phq_init     :      0.02s CPU      0.02s WALL (       1 calls)

     phq_init     :      0.02s CPU      0.02s WALL (       1 calls)
     init_vloc    :      0.00s CPU      0.00s WALL (       2 calls)
     init_us_1    :      0.01s CPU      0.02s WALL (       2 calls)

     DYNAMICAL MATRIX:
     phqscf       :      2.16s CPU      2.41s WALL (       1 calls)
     dynmatrix    :      0.00s CPU      0.00s WALL (       1 calls)

     phqscf       :      2.16s CPU      2.41s WALL (       1 calls)
     solve_linter :      2.14s CPU      2.39s WALL (       4 calls)
     drhodv       :      0.00s CPU      0.01s WALL (       4 calls)



     phqscf       :      2.16s CPU      2.41s WALL (       1 calls)
     solve_linter :      2.14s CPU      2.39s WALL (       4 calls)

     solve_linter :      2.14s CPU      2.39s WALL (       4 calls)
     dvqpsi_us    :      0.04s CPU      0.03s WALL (      60 calls)
     ortho        :      0.02s CPU      0.02s WALL (     520 calls)
     cgsolve      :      1.72s CPU      1.90s WALL (     520 calls)
     incdrhoscf   :      0.14s CPU      0.16s WALL (     520 calls)
     vpsifft      :      0.12s CPU      0.15s WALL (     460 calls)
     dv_of_drho   :      0.00s CPU      0.01s WALL (      26 calls)
     mix_pot      :      0.01s CPU      0.01s WALL (      26 calls)
     psymdvscf    :      0.03s CPU      0.03s WALL (      26 calls)

     dvqpsi_us    :      0.04s CPU      0.03s WALL (      60 calls)
     dvqpsi_us_on :      0.00s CPU      0.00s WALL (      60 calls)

     cgsolve      :      1.72s CPU      1.90s WALL (     520 calls)
     ch_psi       :      1.60s CPU      1.80s WALL (    4888 calls)

     ch_psi       :      1.60s CPU      1.80s WALL (    4888 calls)
     h_psi        :      1.41s CPU      1.54s WALL (    4888 calls)
     last         :      0.17s CPU      0.22s WALL (    4888 calls)

     h_psi        :      1.41s CPU      1.54s WALL (    4888 calls)
     add_vuspsi   :      0.09s CPU      0.08s WALL (    4888 calls)

     incdrhoscf   :      0.14s CPU      0.16s WALL (     520 calls)


      General routines
     calbec       :      0.18s CPU      0.21s WALL (   10176 calls)
     fft          :      0.00s CPU      0.01s WALL (      84 calls)
     ffts         :      0.00s CPU      0.00s WALL (      84 calls)
     fftw         :      1.22s CPU      1.38s WALL (   43694 calls)
     davcio       :      0.02s CPU      0.02s WALL (    2852 calls)
     write_rec    :      0.04s CPU      0.04s WALL (      30 calls)


     PHONON       :     2.60s CPU         2.88s WALL


   This run was terminated on:  14:29: 7   7Feb2017            

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