
     Program PHONON v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 17:19: 2 

     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/graphite.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      = RVV10 ( 1  4 13  4 3 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want

               file C.pbe-rrkjus.UPF: wavefunction(s)  2S 2P renormalized

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          65      46     15                 2276     1235     259
     Max          67      47     16                 2279     1237     264
     Sum         265     187     61                 9111     4943    1045



---------------------------------------------------------------------------------
Carrying out rVV10 run using the following parameters:
Nqs =      20    Nr_points =    1024   r_max =   100.000
b_value =  6.30000    beta =  0.00901
     q_mesh =  0.00010000  0.00030000  0.00058939  0.00100810
               0.00161396  0.00249058  0.00375900  0.00559430
               0.00824984  0.01209221  0.01765183  0.02569619
               0.03733578  0.05417739  0.07854596  0.11380545
               0.16482331  0.23864234  0.34545298  0.50000000

Gradients computed in Reciprocal space

---------------------------------------------------------------------------------



     Calculation of q =    0.0000000   0.0000000   0.0000000

     phonons of graphite                                                        

     bravais-lattice index     =            4
     lattice parameter (alat)  =       4.6463  a.u.
     unit-cell volume          =     224.3370 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            1
     kinetic-energy cut-off    =      30.0000  Ry
     charge density cut-off    =     180.0000  Ry
     convergence threshold     =      1.0E-18
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      = RVV10 ( 1  4 13  4 3 0)


     celldm(1)=    4.64630  celldm(2)=    0.00000  celldm(3)=    2.58254
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  1.0000  0.0000  0.0000 )  
               a(2) = ( -0.5000  0.8660  0.0000 )  
               a(3) = (  0.0000  0.0000  2.5825 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.0000  0.5774 -0.0000 )  
               b(2) = (  0.0000  1.1547  0.0000 )  
               b(3) = (  0.0000 -0.0000  0.3872 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     C   12.0107   tau(    1) = (    0.00000    0.00000    0.00000  )
        2     C   12.0107   tau(    2) = (   -0.00000    0.57735    0.00000  )
        3     C   12.0107   tau(    3) = (    0.00000    0.00000    1.29127  )
        4     C   12.0107   tau(    4) = (    0.50000    0.28868    1.29127  )

     Computing dynamical matrix for 
                    q = (   0.0000000   0.0000000   0.0000000 )

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


     G cutoff =   98.4301  (   2279 G-vectors)     FFT grid: ( 20, 20, 54)
     G cutoff =   65.6201  (   1236 G-vectors)  smooth grid: ( 18, 18, 45)
     number of k points=     6
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.1250000   0.2165064   0.0968038), wk =   0.2500000
        k(    2) = (   0.1250000   0.5051815   0.0968038), wk =   0.5000000
        k(    3) = (   0.1250000  -0.3608439   0.0968038), wk =   0.5000000
        k(    4) = (   0.1250000  -0.0721688   0.0968038), wk =   0.2500000
        k(    5) = (   0.3750000   0.6495191   0.0968038), wk =   0.2500000
        k(    6) = (   0.3750000  -0.2165064   0.0968038), wk =   0.2500000

     PseudoPot. # 1 for C  read from file:
     ./C.pbe-rrkjus.UPF
     MD5 check sum: 00fb224312de0c5b6853bd333518df6f
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  627 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     Mode symmetry, D_6h(6/mmm) point group:


     Atomic displacements:
     There are   8 irreducible representations

     Representation     1      1 modes -B_1g  To be done

     Representation     2      1 modes -B_1g  To be done

     Representation     3      2 modes -E_2g  To be done

     Representation     4      2 modes -E_2g  To be done

     Representation     5      1 modes -A_2u  To be done

     Representation     6      1 modes -A_2u  To be done

     Representation     7      2 modes -E_1u  To be done

     Representation     8      2 modes -E_1u  To be done



     Alpha used in Ewald sum =   1.8000
     PHONON       :     1.05s CPU         1.15s WALL



     Representation #  1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :     1.5 secs   av.it.:   5.3
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.139E-04

      iter #   2 total cpu time :     1.9 secs   av.it.:   7.0
      thresh= 1.462E-03 alpha_mix =  0.700 |ddv_scf|^2 =  3.003E-04

      iter #   3 total cpu time :     2.3 secs   av.it.:   6.3
      thresh= 1.733E-03 alpha_mix =  0.700 |ddv_scf|^2 =  2.050E-08

      iter #   4 total cpu time :     2.7 secs   av.it.:   7.0
      thresh= 1.432E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.209E-10

      iter #   5 total cpu time :     3.1 secs   av.it.:   6.2
      thresh= 1.486E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.121E-11

      iter #   6 total cpu time :     3.5 secs   av.it.:   6.7
      thresh= 3.348E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.377E-14

      iter #   7 total cpu time :     3.9 secs   av.it.:   7.3
      thresh= 1.542E-08 alpha_mix =  0.700 |ddv_scf|^2 =  4.006E-16

      iter #   8 total cpu time :     4.3 secs   av.it.:   6.8
      thresh= 2.002E-09 alpha_mix =  0.700 |ddv_scf|^2 =  2.293E-18

      iter #   9 total cpu time :     4.7 secs   av.it.:   6.3
      thresh= 1.514E-10 alpha_mix =  0.700 |ddv_scf|^2 =  6.564E-20

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :     5.1 secs   av.it.:   5.3
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.130E-04

      iter #   2 total cpu time :     5.5 secs   av.it.:   7.3
      thresh= 1.460E-03 alpha_mix =  0.700 |ddv_scf|^2 =  2.996E-04

      iter #   3 total cpu time :     5.9 secs   av.it.:   6.3
      thresh= 1.731E-03 alpha_mix =  0.700 |ddv_scf|^2 =  2.430E-08

      iter #   4 total cpu time :     6.3 secs   av.it.:   7.0
      thresh= 1.559E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.305E-10

      iter #   5 total cpu time :     6.7 secs   av.it.:   6.3
      thresh= 1.518E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.155E-11

      iter #   6 total cpu time :     7.0 secs   av.it.:   6.7
      thresh= 3.398E-07 alpha_mix =  0.700 |ddv_scf|^2 =  3.259E-14

      iter #   7 total cpu time :     7.5 secs   av.it.:   7.3
      thresh= 1.805E-08 alpha_mix =  0.700 |ddv_scf|^2 =  4.182E-16

      iter #   8 total cpu time :     7.9 secs   av.it.:   7.0
      thresh= 2.045E-09 alpha_mix =  0.700 |ddv_scf|^2 =  1.430E-18

      iter #   9 total cpu time :     8.3 secs   av.it.:   6.8
      thresh= 1.196E-10 alpha_mix =  0.700 |ddv_scf|^2 =  4.364E-20

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  3 modes #   3  4

     Self-consistent Calculation

      iter #   1 total cpu time :     9.0 secs   av.it.:   5.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.560E-07

      iter #   2 total cpu time :     9.8 secs   av.it.:   9.0
      thresh= 5.059E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.819E-09

      iter #   3 total cpu time :    10.6 secs   av.it.:   8.2
      thresh= 5.309E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.701E-10

      iter #   4 total cpu time :    11.4 secs   av.it.:   7.3
      thresh= 1.304E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.211E-13

      iter #   5 total cpu time :    12.2 secs   av.it.:   8.1
      thresh= 3.480E-08 alpha_mix =  0.700 |ddv_scf|^2 =  6.664E-15

      iter #   6 total cpu time :    13.0 secs   av.it.:   7.9
      thresh= 8.163E-09 alpha_mix =  0.700 |ddv_scf|^2 =  7.419E-18

      iter #   7 total cpu time :    13.8 secs   av.it.:   7.4
      thresh= 2.724E-10 alpha_mix =  0.700 |ddv_scf|^2 =  7.084E-19

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  4 modes #   5  6

     Self-consistent Calculation

      iter #   1 total cpu time :    14.5 secs   av.it.:   5.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.601E-07

      iter #   2 total cpu time :    15.3 secs   av.it.:   9.0
      thresh= 5.100E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.451E-09

      iter #   3 total cpu time :    16.2 secs   av.it.:   8.3
      thresh= 4.951E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.486E-10

      iter #   4 total cpu time :    16.9 secs   av.it.:   7.2
      thresh= 1.219E-06 alpha_mix =  0.700 |ddv_scf|^2 =  9.810E-14

      iter #   5 total cpu time :    17.7 secs   av.it.:   8.2
      thresh= 3.132E-08 alpha_mix =  0.700 |ddv_scf|^2 =  5.391E-15

      iter #   6 total cpu time :    18.5 secs   av.it.:   7.7
      thresh= 7.343E-09 alpha_mix =  0.700 |ddv_scf|^2 =  6.813E-18

      iter #   7 total cpu time :    19.3 secs   av.it.:   7.5
      thresh= 2.610E-10 alpha_mix =  0.700 |ddv_scf|^2 =  6.401E-19

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  5 mode #   7

     Self-consistent Calculation

      iter #   1 total cpu time :    19.7 secs   av.it.:   4.5
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  6.643E-06

      iter #   2 total cpu time :    20.1 secs   av.it.:   7.3
      thresh= 2.577E-04 alpha_mix =  0.700 |ddv_scf|^2 =  3.787E-07

      iter #   3 total cpu time :    20.5 secs   av.it.:   7.3
      thresh= 6.154E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.886E-09

      iter #   4 total cpu time :    20.9 secs   av.it.:   6.5
      thresh= 5.372E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.083E-11

      iter #   5 total cpu time :    21.3 secs   av.it.:   7.0
      thresh= 4.564E-07 alpha_mix =  0.700 |ddv_scf|^2 =  4.557E-13

      iter #   6 total cpu time :    21.6 secs   av.it.:   5.7
      thresh= 6.751E-08 alpha_mix =  0.700 |ddv_scf|^2 =  9.650E-16

      iter #   7 total cpu time :    22.0 secs   av.it.:   6.7
      thresh= 3.106E-09 alpha_mix =  0.700 |ddv_scf|^2 =  2.981E-17

      iter #   8 total cpu time :    22.4 secs   av.it.:   6.5
      thresh= 5.459E-10 alpha_mix =  0.700 |ddv_scf|^2 =  1.227E-19

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  6 mode #   8

     Self-consistent Calculation

      iter #   1 total cpu time :    22.8 secs   av.it.:   4.8
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  6.627E-06

      iter #   2 total cpu time :    23.2 secs   av.it.:   7.3
      thresh= 2.574E-04 alpha_mix =  0.700 |ddv_scf|^2 =  3.888E-07

      iter #   3 total cpu time :    23.6 secs   av.it.:   7.3
      thresh= 6.235E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.933E-09

      iter #   4 total cpu time :    24.0 secs   av.it.:   6.8
      thresh= 4.396E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.445E-11

      iter #   5 total cpu time :    24.4 secs   av.it.:   6.8
      thresh= 3.801E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.133E-13

      iter #   6 total cpu time :    24.8 secs   av.it.:   6.0
      thresh= 3.366E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.334E-15

      iter #   7 total cpu time :    25.2 secs   av.it.:   6.3
      thresh= 3.653E-09 alpha_mix =  0.700 |ddv_scf|^2 =  1.661E-17

      iter #   8 total cpu time :    25.6 secs   av.it.:   6.3
      thresh= 4.075E-10 alpha_mix =  0.700 |ddv_scf|^2 =  1.104E-19

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  7 modes #   9 10

     Self-consistent Calculation

      iter #   1 total cpu time :    26.3 secs   av.it.:   5.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.558E-07

      iter #   2 total cpu time :    27.1 secs   av.it.:   9.0
      thresh= 5.058E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.516E-09

      iter #   3 total cpu time :    27.9 secs   av.it.:   8.5
      thresh= 5.016E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.484E-10

      iter #   4 total cpu time :    28.7 secs   av.it.:   7.2
      thresh= 1.218E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.025E-13

      iter #   5 total cpu time :    29.5 secs   av.it.:   8.2
      thresh= 3.201E-08 alpha_mix =  0.700 |ddv_scf|^2 =  5.634E-15

      iter #   6 total cpu time :    30.3 secs   av.it.:   7.8
      thresh= 7.506E-09 alpha_mix =  0.700 |ddv_scf|^2 =  6.657E-18

      iter #   7 total cpu time :    31.1 secs   av.it.:   7.6
      thresh= 2.580E-10 alpha_mix =  0.700 |ddv_scf|^2 =  6.432E-19

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  8 modes #  11 12

     Self-consistent Calculation

      iter #   1 total cpu time :    31.8 secs   av.it.:   5.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.588E-07

      iter #   2 total cpu time :    32.6 secs   av.it.:   9.0
      thresh= 5.087E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.727E-09

      iter #   3 total cpu time :    33.4 secs   av.it.:   8.3
      thresh= 5.222E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.666E-10

      iter #   4 total cpu time :    34.2 secs   av.it.:   7.1
      thresh= 1.291E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.078E-13

      iter #   5 total cpu time :    35.0 secs   av.it.:   8.2
      thresh= 3.283E-08 alpha_mix =  0.700 |ddv_scf|^2 =  5.902E-15

      iter #   6 total cpu time :    35.9 secs   av.it.:   7.9
      thresh= 7.682E-09 alpha_mix =  0.700 |ddv_scf|^2 =  7.075E-18

      iter #   7 total cpu time :    36.7 secs   av.it.:   7.3
      thresh= 2.660E-10 alpha_mix =  0.700 |ddv_scf|^2 =  6.569E-19

     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) =      -5.577748 [THz] =    -186.053631 [cm-1]
     freq (    2) =       1.837756 [THz] =      61.300931 [cm-1]
     freq (    3) =       3.918564 [THz] =     130.709230 [cm-1]
     freq (    4) =       3.918564 [THz] =     130.709230 [cm-1]
     freq (    5) =       4.315486 [THz] =     143.949106 [cm-1]
     freq (    6) =       4.315486 [THz] =     143.949106 [cm-1]
     freq (    7) =      25.192076 [THz] =     840.317189 [cm-1]
     freq (    8) =      25.442550 [THz] =     848.672124 [cm-1]
     freq (    9) =      47.201736 [THz] =    1574.480443 [cm-1]
     freq (   10) =      47.201736 [THz] =    1574.480443 [cm-1]
     freq (   11) =      47.675115 [THz] =    1590.270668 [cm-1]
     freq (   12) =      47.675115 [THz] =    1590.270668 [cm-1]
 **************************************************************************

     Mode symmetry, D_6h(6/mmm) point group:

     freq (  1 -  1) =       -186.1  [cm-1]   --> A_2u            I  
     freq (  2 -  2) =         61.3  [cm-1]   --> B_1g               
     freq (  3 -  4) =        130.7  [cm-1]   --> E_1u            I  
     freq (  5 -  6) =        143.9  [cm-1]   --> E_2g            R  
     freq (  7 -  7) =        840.3  [cm-1]   --> B_1g               
     freq (  8 -  8) =        848.7  [cm-1]   --> A_2u            I  
     freq (  9 - 10) =       1574.5  [cm-1]   --> E_2g            R  
     freq ( 11 - 12) =       1590.3  [cm-1]   --> E_1u            I  

     PHONON       :    33.20s CPU        36.72s WALL

     INITIALIZATION: 
     phq_setup    :      0.04s CPU      0.04s WALL (       1 calls)
     phq_init     :      0.42s CPU      0.45s WALL (       1 calls)

     phq_init     :      0.42s CPU      0.45s WALL (       1 calls)
     init_vloc    :      0.01s CPU      0.01s WALL (       1 calls)
     init_us_1    :      0.04s CPU      0.04s WALL (       1 calls)
     newd         :      0.00s CPU      0.00s WALL (       1 calls)
     dvanqq       :      0.14s CPU      0.14s WALL (       1 calls)
     drho         :      0.20s CPU      0.22s WALL (       1 calls)

     DYNAMICAL MATRIX:
     dynmat0      :      0.04s CPU      0.04s WALL (       1 calls)
     phqscf       :     32.14s CPU     35.56s WALL (       1 calls)
     dynmatrix    :      0.00s CPU      0.00s WALL (       1 calls)

     phqscf       :     32.14s CPU     35.56s WALL (       1 calls)
     solve_linter :     32.04s CPU     35.45s WALL (       8 calls)
     drhodv       :      0.08s CPU      0.09s WALL (       8 calls)

     dynmat0      :      0.04s CPU      0.04s WALL (       1 calls)
     dynmat_us    :      0.03s CPU      0.03s WALL (       1 calls)
     d2ionq       :      0.01s CPU      0.01s WALL (       1 calls)

     dynmat_us    :      0.03s CPU      0.03s WALL (       1 calls)
     addusdynmat  :      0.00s CPU      0.00s WALL (       1 calls)

     phqscf       :     32.14s CPU     35.56s WALL (       1 calls)
     solve_linter :     32.04s CPU     35.45s WALL (       8 calls)

     solve_linter :     32.04s CPU     35.45s WALL (       8 calls)
     dvqpsi_us    :      0.21s CPU      0.23s WALL (      72 calls)
     ortho        :      0.20s CPU      0.25s WALL (     540 calls)
     cgsolve      :     11.58s CPU     13.43s WALL (     540 calls)
     incdrhoscf   :      1.01s CPU      1.22s WALL (     540 calls)
     addusddens   :      0.56s CPU      0.59s WALL (      70 calls)
     vpsifft      :      1.02s CPU      1.05s WALL (     468 calls)
     dv_of_drho   :     13.83s CPU     14.78s WALL (      90 calls)
     mix_pot      :      0.05s CPU      0.08s WALL (      62 calls)
     psymdvscf    :      2.81s CPU      2.86s WALL (      62 calls)
     newdq        :      0.57s CPU      0.67s WALL (      62 calls)
     adddvscf     :      0.06s CPU      0.08s WALL (     468 calls)
     drhodvus     :      0.00s CPU      0.01s WALL (       8 calls)

     dvqpsi_us    :      0.21s CPU      0.23s WALL (      72 calls)
     dvqpsi_us_on :      0.06s CPU      0.06s WALL (      72 calls)

     cgsolve      :     11.58s CPU     13.43s WALL (     540 calls)
     ch_psi       :     11.30s CPU     13.02s WALL (    4974 calls)

     ch_psi       :     11.30s CPU     13.02s WALL (    4974 calls)
     h_psi        :      8.74s CPU     10.17s WALL (    4974 calls)
     last         :      2.03s CPU      2.20s WALL (    4974 calls)

     h_psi        :      8.74s CPU     10.17s WALL (    4974 calls)
     add_vuspsi   :      0.55s CPU      0.60s WALL (    4974 calls)

     incdrhoscf   :      1.01s CPU      1.22s WALL (     540 calls)
     addusdbec    :      0.11s CPU      0.12s WALL (     612 calls)

     drhodvus     :      0.00s CPU      0.01s WALL (       8 calls)

      General routines
     calbec       :      1.71s CPU      1.98s WALL (   11448 calls)
     fft          :      1.39s CPU      2.04s WALL (    9901 calls)
     ffts         :      0.06s CPU      0.06s WALL (     373 calls)
     fftw         :      8.86s CPU     10.36s WALL (   83682 calls)
     davcio       :      0.04s CPU      0.08s WALL (    2680 calls)
     write_rec    :      0.11s CPU      0.12s WALL (      70 calls)


     PHONON       :    33.20s CPU        36.72s WALL


   This run was terminated on:  17:19:39   7Dec2016            

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