
     Program PHONON v.6.0 (svn rev. 13188M) starts on  7Dec2016 at  0: 1:23 

     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
     R & G space division:  proc/nbgrp/npool/nimage =       4

     Reading data from directory:
     /home/pietro/espresso-svn/tempdir/silicon.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          63      63     21                  682      682     132
     Max          64      64     22                  686      686     135
     Sum         253     253     85                 2733     2733     531


     Calculation of q =    1.0000000   0.0000000   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          63      63     27                  682      682     181
     Max          64      64     28                  686      686     182
     Sum         253     253    109                 2733     2733     725


     Title: 
     phonons of si at X, single mode                                            


     bravais-lattice index     =            2
     lattice parameter (alat)  =      10.2000  a.u.
     unit-cell volume          =     265.3020 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         8.00
     number of Kohn-Sham states=            4
     kinetic-energy cutoff     =      18.0000  Ry
     charge density cutoff     =      72.0000  Ry
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)

     celldm(1)=  10.200000  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 Si read from file:
     ./Si.pz-vbc.UPF
     MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  431 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        Si             4.00    28.08000     Si( 1.00)

     48 Sym. Ops., with inversion, found



   Cartesian axes

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

     number of k points=   256

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

     Dense  grid:     2733 G-vectors     FFT dimensions: (  20,  20,  20)

     Estimated max dynamical RAM per process >       0.26Mb

     Estimated total allocated dynamical RAM >       1.05Mb

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

     Starting wfc are    8 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 11.6

     total cpu time spent up to now is        1.3 secs

     End of band structure calculation

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

     highest occupied level (ev):     5.9568

     Writing output data file silicon.save

     phonons of si at X, single mode                                            

     bravais-lattice index     =            2
     lattice parameter (alat)  =      10.2000  a.u.
     unit-cell volume          =     265.3020 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     kinetic-energy cut-off    =      18.0000  Ry
     charge density cut-off    =      72.0000  Ry
     convergence threshold     =      1.0E-14
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)


     celldm(1)=   10.20000  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     Si  28.0800   tau(    1) = (    0.00000    0.00000    0.00000  )
        2     Si  28.0800   tau(    2) = (    0.25000    0.25000    0.25000  )

     Computing dynamical matrix for 
                    q = (   1.0000000   0.0000000   0.0000000 )

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


     G cutoff =  189.7462  (    683 G-vectors)     FFT grid: ( 20, 20, 20)
     number of k points=   256

     PseudoPot. # 1 for Si read from file:
     ./Si.pz-vbc.UPF
     MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  431 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1


     Atomic displacements:
     There are   6 irreducible representations

     Representation     1      1 modes -  Not done in this run

     Representation     2      1 modes -  Not done in this run

     Representation     3      1 modes -  To be done

     Representation     4      1 modes -  Not done in this run

     Representation     5      1 modes -  Not done in this run

     Representation     6      1 modes -  Not done in this run

     Compute atoms:     1,



     Alpha used in Ewald sum =   0.7000
     PHONON       :     1.61s CPU         1.73s WALL



     Representation #  3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :     2.0 secs   av.it.:   5.2
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  7.813E-06

      iter #   2 total cpu time :     2.4 secs   av.it.:   8.6
      thresh= 2.795E-04 alpha_mix =  0.700 |ddv_scf|^2 =  2.139E-06

      iter #   3 total cpu time :     2.8 secs   av.it.:   8.2
      thresh= 1.463E-04 alpha_mix =  0.700 |ddv_scf|^2 =  7.103E-10

      iter #   4 total cpu time :     3.2 secs   av.it.:   8.2
      thresh= 2.665E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.180E-11

      iter #   5 total cpu time :     3.6 secs   av.it.:   8.0
      thresh= 3.435E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.094E-14

      iter #   6 total cpu time :     4.0 secs   av.it.:   8.5
      thresh= 1.447E-08 alpha_mix =  0.700 |ddv_scf|^2 =  6.134E-16

     End of self-consistent calculation

     Convergence has been achieved 

     Dynamical matrix:
         3    1  0.000000  0.000000
         3    2  0.000000  0.000000
         3    3  0.244348  0.000000
         3    4  0.000000  0.000000
         3    5 -0.202438 -0.000000
         3    6 -0.000000 -0.000000

     PHONON       :     3.62s CPU         4.01s WALL

     INITIALIZATION: 
     phq_setup    :      0.00s CPU      0.00s WALL (       1 calls)
     phq_init     :      0.05s CPU      0.05s WALL (       1 calls)

     phq_init     :      0.05s CPU      0.05s WALL (       1 calls)
     init_vloc    :      0.00s CPU      0.00s WALL (       2 calls)
     init_us_1    :      0.00s CPU      0.01s WALL (       2 calls)

     DYNAMICAL MATRIX:
     dynmat0      :      0.03s CPU      0.03s WALL (       1 calls)
     phqscf       :      2.00s CPU      2.28s WALL (       1 calls)
     dynmatrix    :      0.00s CPU      0.00s WALL (       1 calls)

     phqscf       :      2.00s CPU      2.28s WALL (       1 calls)
     solve_linter :      1.99s CPU      2.27s WALL (       1 calls)
     drhodv       :      0.01s CPU      0.01s WALL (       1 calls)

     dynmat0      :      0.03s CPU      0.03s WALL (       1 calls)
     dynmat_us    :      0.02s CPU      0.03s WALL (       1 calls)
     d2ionq       :      0.00s CPU      0.00s WALL (       1 calls)

     dynmat_us    :      0.02s CPU      0.03s WALL (       1 calls)

     phqscf       :      2.00s CPU      2.28s WALL (       1 calls)
     solve_linter :      1.99s CPU      2.27s WALL (       1 calls)

     solve_linter :      1.99s CPU      2.27s WALL (       1 calls)
     dvqpsi_us    :      0.04s CPU      0.04s WALL (     128 calls)
     ortho        :      0.02s CPU      0.01s WALL (     768 calls)
     cgsolve      :      1.61s CPU      1.85s WALL (     768 calls)
     incdrhoscf   :      0.19s CPU      0.15s WALL (     768 calls)
     vpsifft      :      0.10s CPU      0.13s WALL (     640 calls)
     dv_of_drho   :      0.00s CPU      0.00s WALL (       6 calls)
     mix_pot      :      0.00s CPU      0.00s WALL (       6 calls)
     psymdvscf    :      0.00s CPU      0.01s WALL (       6 calls)

     dvqpsi_us    :      0.04s CPU      0.04s WALL (     128 calls)
     dvqpsi_us_on :      0.01s CPU      0.00s WALL (     128 calls)

     cgsolve      :      1.61s CPU      1.85s WALL (     768 calls)
     ch_psi       :      1.49s CPU      1.73s WALL (    6778 calls)

     ch_psi       :      1.49s CPU      1.73s WALL (    6778 calls)
     h_psi        :      1.91s CPU      2.21s WALL (   10250 calls)
     last         :      0.22s CPU      0.23s WALL (    6778 calls)

     h_psi        :      1.91s CPU      2.21s WALL (   10250 calls)
     add_vuspsi   :      0.10s CPU      0.10s WALL (   10250 calls)

     incdrhoscf   :      0.19s CPU      0.15s WALL (     768 calls)


      General routines
     calbec       :      0.28s CPU      0.27s WALL (   18820 calls)
     fft          :      0.00s CPU      0.00s WALL (      25 calls)
     ffts         :      0.01s CPU      0.00s WALL (     134 calls)
     fftw         :      1.52s CPU      1.85s WALL (   88300 calls)
     davcio       :      0.02s CPU      0.03s WALL (    4518 calls)
     write_rec    :      0.01s CPU      0.01s WALL (       7 calls)


     PHONON       :     3.62s CPU         4.02s WALL


   This run was terminated on:   0: 1:27   7Dec2016            

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