
     Program PHONON v.6.4.1 starts on 20Sep2019 at 16: 8:34 

     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);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          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

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       4

     Reading data from directory:
     /benchmarks/tempdir/graphite.save/

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   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
 

     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= PBE
                           (   1   4   3   4   0   0   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, 48)
     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:
     /benchmarks/pseudo/C.pbe-rrkjus.UPF
     MD5 check sum: c9ac5a99bc85b198593446162950cd17
     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

     -------------------------------------------------
     Parameters for Dispersion (Grimme-D2) Correction:
     -------------------------------------------------
       atom      VdW radius       C_6     

        C          2.744         60.710

     Calculating the D2 contribution to the dynamical matrix.
     D2 energy =       -0.04099291 Ry
     Done.

     PHONON       :      0.48s CPU      0.61s WALL



     Representation #  1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :     0.7 secs   av.it.:   5.3
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.991E-04

      iter #   2 total cpu time :     0.8 secs   av.it.:   7.2
      thresh= 1.411E-03 alpha_mix =  0.700 |ddv_scf|^2 =  2.605E-04

      iter #   3 total cpu time :     1.0 secs   av.it.:   6.3
      thresh= 1.614E-03 alpha_mix =  0.700 |ddv_scf|^2 =  3.862E-09

      iter #   4 total cpu time :     1.1 secs   av.it.:   7.3
      thresh= 6.214E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.738E-10

      iter #   5 total cpu time :     1.2 secs   av.it.:   6.5
      thresh= 1.318E-06 alpha_mix =  0.700 |ddv_scf|^2 =  5.644E-12

      iter #   6 total cpu time :     1.3 secs   av.it.:   6.7
      thresh= 2.376E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.315E-13

      iter #   7 total cpu time :     1.4 secs   av.it.:   6.7
      thresh= 3.627E-08 alpha_mix =  0.700 |ddv_scf|^2 =  3.011E-15

      iter #   8 total cpu time :     1.6 secs   av.it.:   6.7
      thresh= 5.487E-09 alpha_mix =  0.700 |ddv_scf|^2 =  1.454E-17

      iter #   9 total cpu time :     1.7 secs   av.it.:   6.5
      thresh= 3.813E-10 alpha_mix =  0.700 |ddv_scf|^2 =  3.657E-19

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :     1.8 secs   av.it.:   5.3
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.996E-04

      iter #   2 total cpu time :     2.0 secs   av.it.:   7.0
      thresh= 1.413E-03 alpha_mix =  0.700 |ddv_scf|^2 =  2.610E-04

      iter #   3 total cpu time :     2.1 secs   av.it.:   6.3
      thresh= 1.616E-03 alpha_mix =  0.700 |ddv_scf|^2 =  3.500E-09

      iter #   4 total cpu time :     2.2 secs   av.it.:   7.3
      thresh= 5.916E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.648E-10

      iter #   5 total cpu time :     2.3 secs   av.it.:   6.5
      thresh= 1.284E-06 alpha_mix =  0.700 |ddv_scf|^2 =  5.005E-12

      iter #   6 total cpu time :     2.4 secs   av.it.:   6.5
      thresh= 2.237E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.323E-13

      iter #   7 total cpu time :     2.5 secs   av.it.:   6.5
      thresh= 3.637E-08 alpha_mix =  0.700 |ddv_scf|^2 =  2.754E-15

      iter #   8 total cpu time :     2.7 secs   av.it.:   6.7
      thresh= 5.248E-09 alpha_mix =  0.700 |ddv_scf|^2 =  2.265E-17

      iter #   9 total cpu time :     2.8 secs   av.it.:   6.5
      thresh= 4.759E-10 alpha_mix =  0.700 |ddv_scf|^2 =  4.061E-19

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  3 modes #   3  4

     Self-consistent Calculation

      iter #   1 total cpu time :     3.0 secs   av.it.:   5.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.496E-07

      iter #   2 total cpu time :     3.2 secs   av.it.:   9.0
      thresh= 4.996E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.843E-09

      iter #   3 total cpu time :     3.4 secs   av.it.:   8.3
      thresh= 4.293E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.101E-10

      iter #   4 total cpu time :     3.6 secs   av.it.:   7.2
      thresh= 1.049E-06 alpha_mix =  0.700 |ddv_scf|^2 =  5.903E-14

      iter #   5 total cpu time :     3.9 secs   av.it.:   8.2
      thresh= 2.430E-08 alpha_mix =  0.700 |ddv_scf|^2 =  3.188E-15

      iter #   6 total cpu time :     4.1 secs   av.it.:   8.1
      thresh= 5.647E-09 alpha_mix =  0.700 |ddv_scf|^2 =  6.245E-18

      iter #   7 total cpu time :     4.3 secs   av.it.:   7.8
      thresh= 2.499E-10 alpha_mix =  0.700 |ddv_scf|^2 =  5.348E-19

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  4 modes #   5  6

     Self-consistent Calculation

      iter #   1 total cpu time :     4.5 secs   av.it.:   5.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.625E-07

      iter #   2 total cpu time :     4.7 secs   av.it.:   9.0
      thresh= 5.123E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.335E-09

      iter #   3 total cpu time :     4.9 secs   av.it.:   8.2
      thresh= 4.832E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.476E-10

      iter #   4 total cpu time :     5.1 secs   av.it.:   7.2
      thresh= 1.215E-06 alpha_mix =  0.700 |ddv_scf|^2 =  4.371E-14

      iter #   5 total cpu time :     5.3 secs   av.it.:   8.3
      thresh= 2.091E-08 alpha_mix =  0.700 |ddv_scf|^2 =  2.449E-15

      iter #   6 total cpu time :     5.5 secs   av.it.:   8.1
      thresh= 4.949E-09 alpha_mix =  0.700 |ddv_scf|^2 =  5.000E-18

      iter #   7 total cpu time :     5.7 secs   av.it.:   7.7
      thresh= 2.236E-10 alpha_mix =  0.700 |ddv_scf|^2 =  4.226E-19

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  5 mode #   7

     Self-consistent Calculation

      iter #   1 total cpu time :     5.8 secs   av.it.:   4.8
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  6.309E-06

      iter #   2 total cpu time :     5.9 secs   av.it.:   7.3
      thresh= 2.512E-04 alpha_mix =  0.700 |ddv_scf|^2 =  3.846E-07

      iter #   3 total cpu time :     6.0 secs   av.it.:   7.3
      thresh= 6.202E-05 alpha_mix =  0.700 |ddv_scf|^2 =  9.794E-10

      iter #   4 total cpu time :     6.1 secs   av.it.:   7.0
      thresh= 3.130E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.571E-11

      iter #   5 total cpu time :     6.2 secs   av.it.:   6.7
      thresh= 3.963E-07 alpha_mix =  0.700 |ddv_scf|^2 =  5.419E-14

      iter #   6 total cpu time :     6.3 secs   av.it.:   6.5
      thresh= 2.328E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.364E-15

      iter #   7 total cpu time :     6.5 secs   av.it.:   6.5
      thresh= 3.694E-09 alpha_mix =  0.700 |ddv_scf|^2 =  9.606E-18

      iter #   8 total cpu time :     6.6 secs   av.it.:   6.5
      thresh= 3.099E-10 alpha_mix =  0.700 |ddv_scf|^2 =  2.074E-19

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  6 mode #   8

     Self-consistent Calculation

      iter #   1 total cpu time :     6.7 secs   av.it.:   4.5
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  6.198E-06

      iter #   2 total cpu time :     6.8 secs   av.it.:   7.3
      thresh= 2.490E-04 alpha_mix =  0.700 |ddv_scf|^2 =  3.774E-07

      iter #   3 total cpu time :     6.9 secs   av.it.:   7.3
      thresh= 6.143E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.034E-09

      iter #   4 total cpu time :     7.0 secs   av.it.:   7.0
      thresh= 3.216E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.548E-11

      iter #   5 total cpu time :     7.1 secs   av.it.:   6.8
      thresh= 3.934E-07 alpha_mix =  0.700 |ddv_scf|^2 =  4.611E-14

      iter #   6 total cpu time :     7.3 secs   av.it.:   6.3
      thresh= 2.147E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.291E-15

      iter #   7 total cpu time :     7.4 secs   av.it.:   6.3
      thresh= 3.593E-09 alpha_mix =  0.700 |ddv_scf|^2 =  6.794E-18

      iter #   8 total cpu time :     7.5 secs   av.it.:   6.3
      thresh= 2.607E-10 alpha_mix =  0.700 |ddv_scf|^2 =  9.082E-20

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  7 modes #   9 10

     Self-consistent Calculation

      iter #   1 total cpu time :     7.7 secs   av.it.:   5.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.579E-07

      iter #   2 total cpu time :     7.9 secs   av.it.:   9.0
      thresh= 5.078E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.378E-09

      iter #   3 total cpu time :     8.1 secs   av.it.:   8.2
      thresh= 4.876E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.475E-10

      iter #   4 total cpu time :     8.4 secs   av.it.:   7.1
      thresh= 1.215E-06 alpha_mix =  0.700 |ddv_scf|^2 =  5.873E-14

      iter #   5 total cpu time :     8.6 secs   av.it.:   8.2
      thresh= 2.423E-08 alpha_mix =  0.700 |ddv_scf|^2 =  3.397E-15

      iter #   6 total cpu time :     8.8 secs   av.it.:   8.1
      thresh= 5.828E-09 alpha_mix =  0.700 |ddv_scf|^2 =  7.071E-18

      iter #   7 total cpu time :     9.0 secs   av.it.:   7.7
      thresh= 2.659E-10 alpha_mix =  0.700 |ddv_scf|^2 =  6.080E-19

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  8 modes #  11 12

     Self-consistent Calculation

      iter #   1 total cpu time :     9.1 secs   av.it.:   5.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.550E-07

      iter #   2 total cpu time :     9.3 secs   av.it.:   9.0
      thresh= 5.050E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.822E-09

      iter #   3 total cpu time :     9.5 secs   av.it.:   8.4
      thresh= 4.269E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.091E-10

      iter #   4 total cpu time :     9.7 secs   av.it.:   7.1
      thresh= 1.044E-06 alpha_mix =  0.700 |ddv_scf|^2 =  4.435E-14

      iter #   5 total cpu time :     9.9 secs   av.it.:   8.3
      thresh= 2.106E-08 alpha_mix =  0.700 |ddv_scf|^2 =  2.267E-15

      iter #   6 total cpu time :    10.1 secs   av.it.:   7.9
      thresh= 4.761E-09 alpha_mix =  0.700 |ddv_scf|^2 =  4.396E-18

      iter #   7 total cpu time :    10.3 secs   av.it.:   7.6
      thresh= 2.097E-10 alpha_mix =  0.700 |ddv_scf|^2 =  3.743E-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) =       3.734950 [THz] =     124.584533 [cm-1]
     freq (    2) =       3.734950 [THz] =     124.584533 [cm-1]
     freq (    3) =       4.116972 [THz] =     137.327402 [cm-1]
     freq (    4) =       4.116972 [THz] =     137.327402 [cm-1]
     freq (    5) =       4.800752 [THz] =     160.135840 [cm-1]
     freq (    6) =       6.644836 [THz] =     221.647878 [cm-1]
     freq (    7) =      26.378602 [THz] =     879.895461 [cm-1]
     freq (    8) =      26.569088 [THz] =     886.249367 [cm-1]
     freq (    9) =      47.238512 [THz] =    1575.707163 [cm-1]
     freq (   10) =      47.238512 [THz] =    1575.707163 [cm-1]
     freq (   11) =      47.690223 [THz] =    1590.774624 [cm-1]
     freq (   12) =      47.690223 [THz] =    1590.774624 [cm-1]
 **************************************************************************

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

     freq (  1 -  2) =        124.6  [cm-1]   --> E_1u            I  
     freq (  3 -  4) =        137.3  [cm-1]   --> E_2g            R  
     freq (  5 -  5) =        160.1  [cm-1]   --> A_2u            I  
     freq (  6 -  6) =        221.6  [cm-1]   --> B_1g               
     freq (  7 -  7) =        879.9  [cm-1]   --> B_1g               
     freq (  8 -  8) =        886.2  [cm-1]   --> A_2u            I  
     freq (  9 - 10) =       1575.7  [cm-1]   --> E_2g            R  
     freq ( 11 - 12) =       1590.8  [cm-1]   --> E_1u            I  
 
     PHONON       :      7.94s CPU     10.38s WALL

     INITIALIZATION: 
     phq_setup    :      0.01s CPU      0.02s WALL (       1 calls)
     phq_init     :      0.29s CPU      0.31s WALL (       1 calls)
 
     phq_init     :      0.29s CPU      0.31s WALL (       1 calls)
     init_vloc    :      0.00s CPU      0.00s WALL (       1 calls)
     init_us_1    :      0.01s CPU      0.01s WALL (       1 calls)
     newd         :      0.00s CPU      0.00s WALL (       1 calls)
     dvanqq       :      0.04s CPU      0.04s WALL (       1 calls)
     drho         :      0.07s CPU      0.08s WALL (       1 calls)
 
     DYNAMICAL MATRIX:
     dynmat0      :      0.17s CPU      0.18s WALL (       1 calls)
     phqscf       :      7.45s CPU      9.73s WALL (       1 calls)
     dynmatrix    :      0.00s CPU      0.01s WALL (       1 calls)
 
     phqscf       :      7.45s CPU      9.73s WALL (       1 calls)
     solve_linter :      7.41s CPU      9.54s WALL (       8 calls)
     drhodv       :      0.03s CPU      0.03s WALL (       8 calls)
 
     dynmat0      :      0.17s CPU      0.18s WALL (       1 calls)
     dynmat_us    :      0.01s CPU      0.01s WALL (       1 calls)
     d2ionq       :      0.00s CPU      0.00s WALL (       1 calls)
 
     dynmat_us    :      0.01s CPU      0.01s WALL (       1 calls)
     addusdynmat  :      0.00s CPU      0.00s WALL (       1 calls)
 
     phqscf       :      7.45s CPU      9.73s WALL (       1 calls)
     solve_linter :      7.41s CPU      9.54s WALL (       8 calls)
 
     solve_linter :      7.41s CPU      9.54s WALL (       8 calls)
     dvqpsi_us    :      0.07s CPU      0.08s WALL (      72 calls)
     ortho        :      0.06s CPU      0.07s WALL (     540 calls)
     cgsolve      :      3.88s CPU      4.28s WALL (     540 calls)
     incdrhoscf   :      0.43s CPU      0.49s WALL (     540 calls)
     addusddens   :      0.24s CPU      0.24s WALL (      70 calls)
     vpsifft      :      0.34s CPU      0.38s WALL (     468 calls)
     dv_of_drho   :      0.15s CPU      0.17s WALL (      90 calls)
     mix_pot      :      0.12s CPU      0.68s WALL (      62 calls)
     psymdvscf    :      1.69s CPU      1.70s WALL (      62 calls)
     newdq        :      0.25s CPU      0.26s WALL (      62 calls)
     adddvscf     :      0.02s CPU      0.02s WALL (     468 calls)
     drhodvus     :      0.00s CPU      0.00s WALL (       8 calls)
 
     dvqpsi_us    :      0.07s CPU      0.08s WALL (      72 calls)
     dvqpsi_us_on :      0.02s CPU      0.02s WALL (      72 calls)
 
     cgsolve      :      3.88s CPU      4.28s WALL (     540 calls)
     ch_psi       :      3.76s CPU      4.14s WALL (    5029 calls)
 
     ch_psi       :      3.76s CPU      4.14s WALL (    5029 calls)
     h_psi        :      3.04s CPU      3.35s WALL (    5029 calls)
     last         :      0.52s CPU      0.57s WALL (    5029 calls)
 
     h_psi        :      3.04s CPU      3.35s WALL (    5029 calls)
     add_vuspsi   :      0.14s CPU      0.15s WALL (    5029 calls)
 
     incdrhoscf   :      0.43s CPU      0.49s WALL (     540 calls)
     addusdbec    :      0.03s CPU      0.04s WALL (     612 calls)
 
     drhodvus     :      0.00s CPU      0.00s WALL (       8 calls)
 
      General routines
     calbec       :      0.45s CPU      0.50s WALL (   11558 calls)
     fft          :      0.17s CPU      0.20s WALL (    1391 calls)
     ffts         :      0.02s CPU      0.03s WALL (     373 calls)
     fftw         :      3.06s CPU      3.39s WALL (   84196 calls)
     davcio       :      0.05s CPU      0.10s WALL (    2686 calls)
     write_rec    :      0.06s CPU      1.17s WALL (      70 calls)
 
 
     PHONON       :      7.94s CPU     10.38s WALL

 
   This run was terminated on:  16: 8:44  20Sep2019            

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