
     Program PHONON v.6.0 (svn rev. 13286) starts on  7Feb2017 at 14:28:28 

     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     2 processors
     R & G space division:  proc/nbgrp/npool/nimage =       2

     Reading data from directory:
     /home/pietro/espresso-svn/tempdir/8.5/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     42                 1221     1221     229
     Max         121     121     43                 1224     1224     230
     Sum         241     241     85                 2445     2445     459

        1 /   8 q-points for this run, from  8 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 =   -0.5000000  -1.0000000   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         120     120     45                 1221     1221     304
     Max         121     121     46                 1224     1224     305
     Sum         241     241     91                 2445     2445     609



     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
     number of electrons       =         8.00
     number of Kohn-Sham states=            4
     kinetic-energy cutoff     =      16.0000  Ry
     charge density cutoff     =      64.0000  Ry
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)

     celldm(1)=  10.500000  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

     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

     atomic species   valence    mass     pseudopotential
        Al             3.00    26.98000     Al( 1.00)
        As             5.00    74.92000     As( 1.00)

     24 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Al  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           As  tau(   2) = (   0.2500000   0.2500000   0.2500000  )

     number of k points=    16
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.2500000   0.2500000   0.2500000), wk =   0.2500000
        k(    2) = (  -0.2500000  -0.7500000   0.2500000), wk =   0.0000000
        k(    3) = (   0.2500000   0.2500000   0.7500000), wk =   0.2500000
        k(    4) = (  -0.2500000  -0.7500000   0.7500000), wk =   0.0000000
        k(    5) = (  -0.2500000  -0.2500000  -0.2500000), wk =   0.2500000
        k(    6) = (  -0.7500000  -1.2500000  -0.2500000), wk =   0.0000000
        k(    7) = (   0.2500000   0.7500000   0.2500000), wk =   0.2500000
        k(    8) = (  -0.2500000  -0.2500000   0.2500000), wk =   0.0000000
        k(    9) = (   0.7500000   0.2500000   0.2500000), wk =   0.2500000
        k(   10) = (   0.2500000  -0.7500000   0.2500000), wk =   0.0000000
        k(   11) = (  -0.2500000  -0.2500000  -0.7500000), wk =   0.2500000
        k(   12) = (  -0.7500000  -1.2500000  -0.7500000), wk =   0.0000000
        k(   13) = (   0.2500000   0.2500000  -0.7500000), wk =   0.2500000
        k(   14) = (  -0.2500000  -0.7500000  -0.7500000), wk =   0.0000000
        k(   15) = (   0.7500000  -0.2500000   0.2500000), wk =   0.2500000
        k(   16) = (   0.2500000  -1.2500000   0.2500000), wk =   0.0000000

     Dense  grid:     2445 G-vectors     FFT dimensions: (  20,  20,  20)

     Estimated max dynamical RAM per process >       0.51MB

     Estimated total allocated dynamical RAM >       1.02MB

     The potential is recalculated from file :
     /home/pietro/espresso-svn/tempdir/8.5/_ph0/alas.save/charge-density.dat

     Starting wfc are    8 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 11.8

     total cpu time spent up to now is        0.1 secs

     End of band structure calculation

          k = 0.2500 0.2500 0.2500 (   311 PWs)   bands (ev):

    -6.3575   1.7035   4.6970   4.6970

          k =-0.2500-0.7500 0.2500 (   311 PWs)   bands (ev):

    -5.1819  -0.0415   2.3125   3.5086

          k = 0.2500 0.2500 0.7500 (   311 PWs)   bands (ev):

    -5.1819  -0.0415   2.3125   3.5086

          k =-0.2500-0.7500 0.7500 (   311 PWs)   bands (ev):

    -5.1819  -0.0415   2.3125   3.5086

          k =-0.2500-0.2500-0.2500 (   311 PWs)   bands (ev):

    -6.3575   1.7035   4.6970   4.6970

          k =-0.7500-1.2500-0.2500 (   311 PWs)   bands (ev):

    -5.1819  -0.0415   2.3125   3.5086

          k = 0.2500 0.7500 0.2500 (   311 PWs)   bands (ev):

    -5.1819  -0.0415   2.3125   3.5086

          k =-0.2500-0.2500 0.2500 (   311 PWs)   bands (ev):

    -6.3575   1.7035   4.6970   4.6970

          k = 0.7500 0.2500 0.2500 (   311 PWs)   bands (ev):

    -5.1819  -0.0415   2.3125   3.5086

          k = 0.2500-0.7500 0.2500 (   311 PWs)   bands (ev):

    -5.1819  -0.0415   2.3125   3.5086

          k =-0.2500-0.2500-0.7500 (   311 PWs)   bands (ev):

    -5.1819  -0.0415   2.3125   3.5086

          k =-0.7500-1.2500-0.7500 (   311 PWs)   bands (ev):

    -6.3575   1.7035   4.6970   4.6970

          k = 0.2500 0.2500-0.7500 (   311 PWs)   bands (ev):

    -5.1819  -0.0415   2.3125   3.5086

          k =-0.2500-0.7500-0.7500 (   311 PWs)   bands (ev):

    -5.1819  -0.0415   2.3125   3.5086

          k = 0.7500-0.2500 0.2500 (   311 PWs)   bands (ev):

    -5.1819  -0.0415   2.3125   3.5086

          k = 0.2500-1.2500 0.2500 (   311 PWs)   bands (ev):

    -5.1819  -0.0415   2.3125   3.5086

     highest occupied level (ev):     4.6970

     Writing output data file alas.save

                                                                                

     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 = (  -0.5000000  -1.0000000   0.0000000 )

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


     G cutoff =  178.7306  (   1224 G-vectors)     FFT grid: ( 20, 20, 20)
     number of k points=    16

     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, S_4 (-4)    point group:


     Atomic displacements:
     There are   6 irreducible representations

     Representation     1      1 modes -A    W_1  Not done in this run

     Representation     2      1 modes -B    W_3  Not done in this run

     Representation     3      1 modes -B    W_3  Not done in this run

     Representation     4      1 modes -E    W_4  Not done in this run

     Representation     5      1 modes -E    W_4  To be done

     Representation     6      1 modes -E*   W_2  Not done in this run

     Compute atoms:     2,


     PHONON       :     0.25s CPU         0.25s WALL



     Representation #  5 mode #   5

     Self-consistent Calculation

      iter #   1 total cpu time :     0.3 secs   av.it.:   6.2
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.824E-05

      iter #   2 total cpu time :     0.3 secs   av.it.:   9.2
      thresh= 5.314E-04 alpha_mix =  0.700 |ddv_scf|^2 =  1.352E-05

      iter #   3 total cpu time :     0.3 secs   av.it.:   8.2
      thresh= 3.677E-04 alpha_mix =  0.700 |ddv_scf|^2 =  1.565E-09

      iter #   4 total cpu time :     0.3 secs   av.it.:   8.8
      thresh= 3.957E-06 alpha_mix =  0.700 |ddv_scf|^2 =  5.691E-11

      iter #   5 total cpu time :     0.4 secs   av.it.:   8.8
      thresh= 7.544E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.165E-13

     End of self-consistent calculation

     Convergence has been achieved 

     Not diagonalizing because representation    0 is not done

     init_run     :      0.02s CPU      0.02s WALL (       1 calls)
     electrons    :      0.06s CPU      0.07s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      0.00s CPU      0.00s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.06s CPU      0.07s WALL (       1 calls)
     v_of_rho     :      0.00s CPU      0.00s WALL (       2 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      72 calls)
     cegterg      :      0.06s CPU      0.06s WALL (      16 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.10s CPU      0.11s WALL (     594 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     188 calls)
     cdiaghg      :      0.01s CPU      0.01s WALL (     204 calls)

     Called by h_psi:
     h_psi:pot    :      0.10s CPU      0.11s WALL (     594 calls)
     h_psi:calbec :      0.01s CPU      0.01s WALL (     594 calls)
     vloc_psi     :      0.09s CPU      0.10s WALL (     594 calls)
     add_vuspsi   :      0.00s CPU      0.01s WALL (     594 calls)

     General routines
     calbec       :      0.02s CPU      0.01s WALL (    1032 calls)
     fft          :      0.00s CPU      0.00s WALL (      21 calls)
     ffts         :      0.00s CPU      0.00s WALL (      14 calls)
     fftw         :      0.09s CPU      0.10s WALL (    5064 calls)
     davcio       :      0.00s CPU      0.00s WALL (     258 calls)

     Parallel routines
     fft_scatter  :      0.01s CPU      0.03s WALL (    5099 calls)

     PHONON       :     0.36s CPU         0.38s WALL

     INITIALIZATION: 
     phq_setup    :      0.00s CPU      0.00s WALL (       1 calls)
     phq_init     :      0.01s CPU      0.02s WALL (       1 calls)

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

     DYNAMICAL MATRIX:
     phqscf       :      0.10s CPU      0.12s WALL (       1 calls)
     dynmatrix    :      0.00s CPU      0.00s WALL (       1 calls)

     phqscf       :      0.10s CPU      0.12s WALL (       1 calls)
     solve_linter :      0.10s CPU      0.12s WALL (       1 calls)
     drhodv       :      0.00s CPU      0.00s WALL (       1 calls)



     phqscf       :      0.10s CPU      0.12s WALL (       1 calls)
     solve_linter :      0.10s CPU      0.12s WALL (       1 calls)

     solve_linter :      0.10s CPU      0.12s WALL (       1 calls)
     dvqpsi_us    :      0.00s CPU      0.00s WALL (       8 calls)
     ortho        :      0.00s CPU      0.00s WALL (      40 calls)
     cgsolve      :      0.08s CPU      0.09s WALL (      40 calls)
     incdrhoscf   :      0.01s CPU      0.01s WALL (      40 calls)
     vpsifft      :      0.00s CPU      0.01s WALL (      32 calls)
     dv_of_drho   :      0.00s CPU      0.00s WALL (       5 calls)
     mix_pot      :      0.00s CPU      0.00s WALL (       5 calls)
     psymdvscf    :      0.00s CPU      0.01s WALL (       5 calls)

     dvqpsi_us    :      0.00s CPU      0.00s WALL (       8 calls)
     dvqpsi_us_on :      0.00s CPU      0.00s WALL (       8 calls)

     cgsolve      :      0.08s CPU      0.09s WALL (      40 calls)
     ch_psi       :      0.08s CPU      0.08s WALL (     374 calls)

     ch_psi       :      0.08s CPU      0.08s WALL (     374 calls)
     h_psi        :      0.10s CPU      0.11s WALL (     594 calls)
     last         :      0.02s CPU      0.01s WALL (     374 calls)

     h_psi        :      0.10s CPU      0.11s WALL (     594 calls)
     add_vuspsi   :      0.00s CPU      0.01s WALL (     594 calls)

     incdrhoscf   :      0.01s CPU      0.01s WALL (      40 calls)


      General routines
     calbec       :      0.02s CPU      0.01s WALL (    1032 calls)
     fft          :      0.00s CPU      0.00s WALL (      21 calls)
     ffts         :      0.00s CPU      0.00s WALL (      14 calls)
     fftw         :      0.09s CPU      0.10s WALL (    5064 calls)
     davcio       :      0.00s CPU      0.00s WALL (     258 calls)
     write_rec    :      0.00s CPU      0.01s WALL (       6 calls)


     PHONON       :     0.36s CPU         0.38s WALL


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

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