
     Program PHONON v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 13:43:50 

     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/copper.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  PW   PBX  PBC ( 1  4  3  4 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         289      49     18                 6454      457     102
     Max         290      50     19                 6456      460     104
     Sum        1159     199     73                25821     1837     411


     Calculation of q =    0.0000000   0.0000000   0.0000000

     phonons of Cu at Gamma                                                     

     bravais-lattice index     =            2
     lattice parameter (alat)  =       6.9000  a.u.
     unit-cell volume          =      82.1273 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     kinetic-energy cut-off    =      30.0000  Ry
     charge density cut-off    =     700.0000  Ry
     convergence threshold     =      1.0E-14
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)


     celldm(1)=    6.90000  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     Cu  63.5460   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 =  844.1828  (   6455 G-vectors)     FFT grid: ( 45, 45, 45)
     G cutoff =  144.7170  (    460 G-vectors)  smooth grid: ( 18, 18, 18)

     number of k points=    10  Marzari-Vanderbilt smearing, width (Ry)=  0.0100
                       cart. coord. in units 2pi/alat
        k(    1) = (  -0.1250000   0.1250000   0.1250000), wk =   0.0625000
        k(    2) = (  -0.3750000   0.3750000  -0.1250000), wk =   0.1875000
        k(    3) = (   0.3750000  -0.3750000   0.6250000), wk =   0.1875000
        k(    4) = (   0.1250000  -0.1250000   0.3750000), wk =   0.1875000
        k(    5) = (  -0.1250000   0.6250000   0.1250000), wk =   0.1875000
        k(    6) = (   0.6250000  -0.1250000   0.8750000), wk =   0.3750000
        k(    7) = (   0.3750000   0.1250000   0.6250000), wk =   0.3750000
        k(    8) = (  -0.1250000  -0.8750000   0.1250000), wk =   0.1875000
        k(    9) = (  -0.3750000   0.3750000   0.3750000), wk =   0.0625000
        k(   10) = (   0.3750000  -0.3750000   1.1250000), wk =   0.1875000

     PseudoPot. # 1 for Cu read from file:
     ./Cu.pbe-kjpaw.UPF
     MD5 check sum: 92cd914fcb04cfd737edc2091ad11b5d
     Pseudo is Projector augmented-wave + core cor, Zval = 11.0
     Generated using "atomic" code by A. Dal Corso (espresso distribution)
     Shape of augmentation charge: BESSEL
     Using radial grid of 1199 points,  6 beta functions with: 
                l(1) =   2
                l(2) =   2
                l(3) =   0
                l(4) =   0
                l(5) =   1
                l(6) =   1
     Q(r) pseudized with 0 coefficients 


     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 =   2.8000
     PHONON       :     2.08s CPU         2.68s WALL



     Representation #  1 modes #   1  2  3

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ry) =    -3.4500E-28     0.0000E+00
     Pert. #  2: Fermi energy shift (Ry) =     7.8676E-28     3.1347E-38
     Pert. #  3: Fermi energy shift (Ry) =     1.6829E-28    -1.5673E-38

      iter #   1 total cpu time :     5.7 secs   av.it.:   5.4
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  8.256E-07

     Pert. #  1: Fermi energy shift (Ry) =    -3.1134E-28     4.8979E-40
     Pert. #  2: Fermi energy shift (Ry) =    -5.0908E-28     1.7143E-39
     Pert. #  3: Fermi energy shift (Ry) =    -7.3627E-29    -4.8979E-40

      iter #   2 total cpu time :     8.8 secs   av.it.:  10.3
      thresh= 9.087E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.594E-08

     Pert. #  1: Fermi energy shift (Ry) =     3.1134E-28     0.0000E+00
     Pert. #  2: Fermi energy shift (Ry) =     1.0729E-27    -6.1224E-41
     Pert. #  3: Fermi energy shift (Ry) =    -1.5146E-28     1.2245E-40

      iter #   3 total cpu time :    11.8 secs   av.it.:   9.9
      thresh= 1.611E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.185E-09

     Pert. #  1: Fermi energy shift (Ry) =     1.6408E-28     0.0000E+00
     Pert. #  2: Fermi energy shift (Ry) =     1.1360E-28     0.0000E+00
     Pert. #  3: Fermi energy shift (Ry) =     3.1660E-28     0.0000E+00

      iter #   4 total cpu time :    14.8 secs   av.it.:   8.1
      thresh= 4.675E-06 alpha_mix =  0.700 |ddv_scf|^2 =  3.890E-13

     Pert. #  1: Fermi energy shift (Ry) =     8.4145E-29     0.0000E+00
     Pert. #  2: Fermi energy shift (Ry) =     1.4852E-27     1.5306E-41
     Pert. #  3: Fermi energy shift (Ry) =    -1.5988E-28     0.0000E+00

      iter #   5 total cpu time :    18.5 secs   av.it.:   9.4
      thresh= 6.237E-08 alpha_mix =  0.700 |ddv_scf|^2 =  5.094E-15

     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) =      -0.327833 [THz] =     -10.935322 [cm-1]
     freq (    2) =      -0.327833 [THz] =     -10.935322 [cm-1]
     freq (    3) =      -0.327833 [THz] =     -10.935322 [cm-1]
 **************************************************************************

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

     freq (  1 -  3) =        -10.9  [cm-1]   --> T_1u G_15  G_4- I  

     PHONON       :    14.82s CPU        18.60s WALL

     INITIALIZATION: 
     phq_setup    :      0.08s CPU      0.09s WALL (       1 calls)
     phq_init     :      1.06s CPU      1.34s WALL (       1 calls)

     phq_init     :      1.06s CPU      1.34s WALL (       1 calls)
     set_drhoc    :      0.54s CPU      0.63s WALL (       3 calls)
     init_vloc    :      0.01s CPU      0.01s WALL (       1 calls)
     init_us_1    :      0.26s CPU      0.37s WALL (       1 calls)
     newd         :      0.03s CPU      0.04s WALL (       1 calls)
     dvanqq       :      0.18s CPU      0.25s WALL (       1 calls)
     drho         :      0.11s CPU      0.14s WALL (       1 calls)

     DYNAMICAL MATRIX:
     dynmat0      :      0.39s CPU      0.52s WALL (       1 calls)
     phqscf       :     12.73s CPU     15.91s WALL (       1 calls)
     dynmatrix    :      0.00s CPU      0.00s WALL (       1 calls)

     phqscf       :     12.73s CPU     15.91s WALL (       1 calls)
     solve_linter :     12.71s CPU     15.89s WALL (       1 calls)
     drhodv       :      0.01s CPU      0.02s WALL (       1 calls)

     dynmat0      :      0.39s CPU      0.52s WALL (       1 calls)
     dynmat_us    :      0.01s CPU      0.02s WALL (       1 calls)
     d2ionq       :      0.00s CPU      0.00s WALL (       1 calls)
     dynmatcc     :      0.38s CPU      0.49s WALL (       1 calls)

     dynmat_us    :      0.01s CPU      0.02s WALL (       1 calls)
     addusdynmat  :      0.00s CPU      0.00s WALL (       1 calls)

     phqscf       :     12.73s CPU     15.91s WALL (       1 calls)
     solve_linter :     12.71s CPU     15.89s WALL (       1 calls)

     solve_linter :     12.71s CPU     15.89s WALL (       1 calls)
     dvqpsi_us    :      0.04s CPU      0.06s WALL (      30 calls)
     ortho        :      0.02s CPU      0.04s WALL (     150 calls)
     cgsolve      :      1.16s CPU      1.60s WALL (     150 calls)
     incdrhoscf   :      0.07s CPU      0.10s WALL (     150 calls)
     addusddens   :      0.30s CPU      0.36s WALL (       6 calls)
     vpsifft      :      0.08s CPU      0.08s WALL (     120 calls)
     dv_of_drho   :      0.23s CPU      0.30s WALL (      15 calls)
     mix_pot      :      0.02s CPU      0.05s WALL (       5 calls)
     ef_shift     :      0.02s CPU      0.03s WALL (       6 calls)
     localdos     :      0.04s CPU      0.04s WALL (       1 calls)
     psymdvscf    :      3.48s CPU      3.59s WALL (       5 calls)
     newdq        :      0.45s CPU      0.58s WALL (       5 calls)
     adddvscf     :      0.01s CPU      0.01s WALL (     120 calls)
     drhodvus     :      0.00s CPU      0.00s WALL (       1 calls)

     dvqpsi_us    :      0.04s CPU      0.06s WALL (      30 calls)
     dvqpsi_us_on :      0.02s CPU      0.02s WALL (      30 calls)

     cgsolve      :      1.16s CPU      1.60s WALL (     150 calls)
     ch_psi       :      1.12s CPU      1.53s WALL (    1623 calls)

     ch_psi       :      1.12s CPU      1.53s WALL (    1623 calls)
     h_psi        :      0.92s CPU      1.31s WALL (    1623 calls)
     last         :      0.14s CPU      0.17s WALL (    1623 calls)

     h_psi        :      0.92s CPU      1.31s WALL (    1623 calls)
     add_vuspsi   :      0.03s CPU      0.04s WALL (    1623 calls)

     incdrhoscf   :      0.07s CPU      0.10s WALL (     150 calls)
     addusdbec    :      0.01s CPU      0.01s WALL (     180 calls)

     drhodvus     :      0.00s CPU      0.00s WALL (       1 calls)

      General routines
     calbec       :      0.13s CPU      0.24s WALL (    3806 calls)
     fft          :      0.36s CPU      0.54s WALL (     340 calls)
     ffts         :      0.01s CPU      0.01s WALL (     128 calls)
     fftw         :      0.86s CPU      1.20s WALL (   19307 calls)
     davcio       :      0.02s CPU      0.03s WALL (     657 calls)
     write_rec    :      0.01s CPU      0.02s WALL (       6 calls)


     PHONON       :    14.82s CPU        18.60s WALL


   This run was terminated on:  13:44: 9   7Dec2016            

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