
     Program PHONON v.6.5 starts on  9Apr2020 at 16:53:16 

     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     1 processors

     MPI processes distributed on     1 nodes
     Fft bands division:     nmany     =       1

     Reading xml data from directory:

     ./diam.save/

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation= PZ
                           (   1   1   0   0   0   0   0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want

               file C.UPF: wavefunction(s)  3d renormalized
 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         121     121     43                  893      893     181
 
     Reading collected, re-writing distributed wavefunctions


     Dynamical matrices for ( 3, 3, 3)  uniform grid of q-points
     (   4 q-points):
       N         xq(1)         xq(2)         xq(3) 
       1   0.000000000   0.000000000   0.000000000
       2  -0.333333333   0.333333333  -0.333333333
       3   0.000000000   0.666666667   0.000000000
       4   0.666666667  -0.000000000   0.666666667

     Calculation of q =    0.0000000   0.0000000   0.0000000

     --                                                                         

     bravais-lattice index     =            2
     lattice parameter (alat)  =       6.6400  a.u.
     unit-cell volume          =      73.1887 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     kinetic-energy cut-off    =      20.0000  Ry
     charge density cut-off    =      80.0000  Ry
     convergence threshold     =      1.0E-15
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation= PZ
                           (   1   1   0   0   0   0   0)


     celldm(1)=    6.64000  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     C   12.0108   tau(    1) = (    0.00000    0.00000    0.00000  )
        2     C   12.0108   tau(    2) = (    0.25000    0.25000    0.25000  )

     Computing dynamical matrix for 
                    q = (   0.0000000   0.0000000   0.0000000 )
 
     49 Sym.Ops. (with q -> -q+G )


     G cutoff =   89.3442  (    893 G-vectors)     FFT grid: ( 16, 16, 16)
     number of k points=     5

     PseudoPot. # 1 for C  read from file:
     ../../pseudo/C.UPF
     MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  461 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

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


     Atomic displacements:
     There are    2 irreducible representations

     Representation     1      3 modes -T_2g G_25' G_5+  To be done

     Representation     2      3 modes -T_1u G_15  G_4-  To be done


     PHONON       :      0.11s CPU      0.12s WALL

     Reading dVscf from file dvscf
 
     Begin electron-phonon calculation for AHC theory
     Computing ahc_gkk for ik =        1
     Computing ahc_upperfan for ik =        1
     Computing ahc_dw for ik =        1
     Computing ahc_gkk for ik =        2
     Computing ahc_upperfan for ik =        2
     Computing ahc_dw for ik =        2
     Computing ahc_gkk for ik =        3
     Computing ahc_upperfan for ik =        3
     Computing ahc_dw for ik =        3
     Computing ahc_gkk for ik =        4
     Computing ahc_upperfan for ik =        4
     Computing ahc_dw for ik =        4
     Computing ahc_gkk for ik =        5
     Computing ahc_upperfan for ik =        5
     Computing ahc_dw for ik =        5
     AHC e-ph calculation done

     Calculation of q =   -0.3333333   0.3333333  -0.3333333

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         121     121     55                  893      893     229
 

     Title: 
     --                                                                         


     bravais-lattice index     =            2
     lattice parameter (alat)  =       6.6400  a.u.
     unit-cell volume          =      73.1887 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         8.00
     number of Kohn-Sham states=           12
     kinetic-energy cutoff     =      20.0000  Ry
     charge density cutoff     =      80.0000  Ry
     Exchange-correlation= PZ
                           (   1   1   0   0   0   0   0)

     celldm(1)=   6.640000  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 C  read from file:
     ../../pseudo/C.UPF
     MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  461 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        C              4.00    12.01078     C ( 1.00)

     48 Sym. Ops., with inversion, found



   Cartesian axes

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

     number of k points=    10
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000
        k(    2) = (  -0.3333333   0.3333333  -0.3333333), wk =   0.0000000
        k(    3) = (  -0.5000000   0.5000000   0.5000000), wk =   2.0000000
        k(    4) = (  -0.8333333   0.8333333   0.1666667), wk =   0.0000000
        k(    5) = (  -0.2000000   0.4000000   0.0000000), wk =   2.0000000
        k(    6) = (  -0.5333333   0.7333333  -0.3333333), wk =   0.0000000
        k(    7) = (   0.8000000   0.6000000   0.2000000), wk =   2.0000000
        k(    8) = (   0.4666667   0.9333333  -0.1333333), wk =   0.0000000
        k(    9) = (   0.3000000  -0.1000000  -0.5000000), wk =   2.0000000
        k(   10) = (  -0.0333333   0.2333333  -0.8333333), wk =   0.0000000

     Dense  grid:      893 G-vectors     FFT dimensions: (  16,  16,  16)

     Estimated max dynamical RAM per process >       0.76 MB

     The potential is recalculated from file :
     ./_ph0/diam.q_2/diam.save/charge-density

     Starting wfcs are   18 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations =  9.6

     total cpu time spent up to now is        0.2 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -8.0860  14.5914  14.5914  14.5914  21.1054  21.1054  21.1054  27.9252
    33.4232  41.1369  41.1369  42.0957

          k =-0.3333 0.3333-0.3333 (   111 PWs)   bands (ev):

    -4.9327   4.7928  12.3362  12.3362  23.3490  23.6797  23.6797  31.0596
    35.9412  38.1288  38.1288  41.5270

          k =-0.5000 0.5000 0.5000 (   108 PWs)   bands (ev):

    -1.9534   0.4090  12.1030  12.1030  23.3597  23.6479  23.6479  31.2485
    37.7492  40.4997  41.8216  41.8216

          k =-0.8333 0.8333 0.1667 (   108 PWs)   bands (ev):

    -1.1325   3.9183   6.5804   8.7220  19.5852  22.9701  31.4701  31.8308
    37.7226  40.5769  44.3755  49.0963

          k =-0.2000 0.4000 0.0000 (   114 PWs)   bands (ev):

    -6.1846   9.4597  10.1143  12.8472  21.1390  24.8888  25.5630  27.3838
    35.0764  36.6902  39.8244  46.2100

          k =-0.5333 0.7333-0.3333 (   112 PWs)   bands (ev):

    -1.5776   1.4650   9.0059  10.4718  23.1256  24.1084  27.3974  31.1559
    34.7407  40.6920  41.6505  43.0447

          k = 0.8000 0.6000 0.2000 (   109 PWs)   bands (ev):

    -0.6652   2.2573   6.9099   9.0459  22.1283  26.2937  28.4784  30.6782
    34.3063  40.9929  42.6057  45.6154

          k = 0.4667 0.9333-0.1333 (   110 PWs)   bands (ev):

     0.6544   2.6424   5.2518   7.4054  23.6577  26.3059  28.4986  29.1170
    35.5483  40.0982  43.8722  47.6999

          k = 0.3000-0.1000-0.5000 (   109 PWs)   bands (ev):

    -4.7787   6.4466   9.2899  11.9411  22.3934  25.0148  26.8974  27.8120
    36.3178  36.9923  40.9972  45.5423

          k =-0.0333 0.2333-0.8333 (   108 PWs)   bands (ev):

    -1.1298   4.1024   7.0024   7.8152  20.6440  22.1657  30.4436  32.8714
    38.1872  39.5086  45.8210  48.0433

     highest occupied, lowest unoccupied level (ev):    14.5914   21.1054

     Writing output data file ./_ph0/diam.q_2/diam.save/

     --                                                                         

     bravais-lattice index     =            2
     lattice parameter (alat)  =       6.6400  a.u.
     unit-cell volume          =      73.1887 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     kinetic-energy cut-off    =      20.0000  Ry
     charge density cut-off    =      80.0000  Ry
     convergence threshold     =      1.0E-15
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation= PZ
                           (   1   1   0   0   0   0   0)


     celldm(1)=    6.64000  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     C   12.0108   tau(    1) = (    0.00000    0.00000    0.00000  )
        2     C   12.0108   tau(    2) = (    0.25000    0.25000    0.25000  )

     Computing dynamical matrix for 
                    q = (  -0.3333333   0.3333333  -0.3333333 )
 
      6 Sym.Ops. (no q -> -q+G )


     G cutoff =   89.3442  (    893 G-vectors)     FFT grid: ( 16, 16, 16)
     number of k points=    10

     PseudoPot. # 1 for C  read from file:
     ../../pseudo/C.UPF
     MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  461 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     Mode symmetry, C_3v (3m)   point group:


     Atomic displacements:
     There are    4 irreducible representations

     Representation     1      1 modes -A_1  L_1  To be done

     Representation     2      1 modes -A_1  L_1  To be done

     Representation     3      2 modes -E    L_3  To be done

     Representation     4      2 modes -E    L_3  To be done


     PHONON       :      1.15s CPU      1.19s WALL

     Reading dVscf from file dvscf
 
     Begin electron-phonon calculation for AHC theory
     Computing ahc_gkk for ik =        1
     Computing ahc_upperfan for ik =        1
     Computing ahc_gkk for ik =        2
     Computing ahc_upperfan for ik =        2
     Computing ahc_gkk for ik =        3
     Computing ahc_upperfan for ik =        3
     Computing ahc_gkk for ik =        4
     Computing ahc_upperfan for ik =        4
     Computing ahc_gkk for ik =        5
     Computing ahc_upperfan for ik =        5
     AHC e-ph calculation done

     Calculation of q =    0.0000000   0.6666667   0.0000000
 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         121     121     55                  893      893     259
 

     Title: 
     --                                                                         


     bravais-lattice index     =            2
     lattice parameter (alat)  =       6.6400  a.u.
     unit-cell volume          =      73.1887 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         8.00
     number of Kohn-Sham states=           12
     kinetic-energy cutoff     =      20.0000  Ry
     charge density cutoff     =      80.0000  Ry
     Exchange-correlation= PZ
                           (   1   1   0   0   0   0   0)

     celldm(1)=   6.640000  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 C  read from file:
     ../../pseudo/C.UPF
     MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  461 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        C              4.00    12.01078     C ( 1.00)

     48 Sym. Ops., with inversion, found



   Cartesian axes

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

     number of k points=    10
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000
        k(    2) = (   0.0000000   0.6666667   0.0000000), wk =   0.0000000
        k(    3) = (  -0.5000000   0.5000000   0.5000000), wk =   2.0000000
        k(    4) = (  -0.5000000   1.1666667   0.5000000), wk =   0.0000000
        k(    5) = (  -0.2000000   0.4000000   0.0000000), wk =   2.0000000
        k(    6) = (  -0.2000000   1.0666667   0.0000000), wk =   0.0000000
        k(    7) = (   0.8000000   0.6000000   0.2000000), wk =   2.0000000
        k(    8) = (   0.8000000   1.2666667   0.2000000), wk =   0.0000000
        k(    9) = (   0.3000000  -0.1000000  -0.5000000), wk =   2.0000000
        k(   10) = (   0.3000000   0.5666667  -0.5000000), wk =   0.0000000

     Dense  grid:      893 G-vectors     FFT dimensions: (  16,  16,  16)

     Estimated max dynamical RAM per process >       0.76 MB

     The potential is recalculated from file :
     ./_ph0/diam.q_3/diam.save/charge-density

     Starting wfcs are   18 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations =  9.8

     total cpu time spent up to now is        0.4 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -8.0860  14.5914  14.5914  14.5914  21.1054  21.1054  21.1054  27.9252
    33.4232  41.1369  41.1369  42.0957

          k = 0.0000 0.6667 0.0000 (   113 PWs)   bands (ev):

    -3.9122   7.2658   9.0457   9.0457  18.5664  21.8497  30.6061  30.6061
    37.1706  39.6394  46.5703  50.5095

          k =-0.5000 0.5000 0.5000 (   108 PWs)   bands (ev):

    -1.9534   0.4090  12.1030  12.1030  23.3597  23.6479  23.6479  31.2485
    37.7492  40.4997  41.8216  41.8216

          k =-0.5000 1.1667 0.5000 (   108 PWs)   bands (ev):

    -3.1633   3.5404   8.6280  11.8334  23.0393  25.2236  26.1546  30.9430
    35.6598  36.6031  41.5481  45.0627

          k =-0.2000 0.4000 0.0000 (   114 PWs)   bands (ev):

    -6.1846   9.4597  10.1143  12.8472  21.1390  24.8888  25.5630  27.3838
    35.0764  36.6902  39.8244  46.2100

          k =-0.2000 1.0667 0.0000 (   108 PWs)   bands (ev):

     0.2945   2.5032   7.2374   7.3902  20.3336  20.8455  32.3928  33.3201
    38.9840  39.3759  46.5866  47.2366

          k = 0.8000 0.6000 0.2000 (   109 PWs)   bands (ev):

    -0.6652   2.2573   6.9099   9.0459  22.1283  26.2937  28.4784  30.6782
    34.3063  40.9929  42.6057  45.6154

          k = 0.8000 1.2667 0.2000 (   108 PWs)   bands (ev):

    -1.1861   3.3092   6.7225   9.1576  20.3850  25.5990  29.2834  30.7557
    36.5087  40.9191  43.0577  47.2064

          k = 0.3000-0.1000-0.5000 (   109 PWs)   bands (ev):

    -4.7787   6.4466   9.2899  11.9411  22.3934  25.0148  26.8974  27.8120
    36.3178  36.9923  40.9972  45.5423

          k = 0.3000 0.5667-0.5000 (   110 PWs)   bands (ev):

    -2.1163   1.3506  10.1179  11.5699  23.1360  24.1820  25.3716  31.5854
    36.0356  39.6797  40.9297  43.1618

     highest occupied, lowest unoccupied level (ev):    14.5914   21.1054

     Writing output data file ./_ph0/diam.q_3/diam.save/

     --                                                                         

     bravais-lattice index     =            2
     lattice parameter (alat)  =       6.6400  a.u.
     unit-cell volume          =      73.1887 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     kinetic-energy cut-off    =      20.0000  Ry
     charge density cut-off    =      80.0000  Ry
     convergence threshold     =      1.0E-15
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation= PZ
                           (   1   1   0   0   0   0   0)


     celldm(1)=    6.64000  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     C   12.0108   tau(    1) = (    0.00000    0.00000    0.00000  )
        2     C   12.0108   tau(    2) = (    0.25000    0.25000    0.25000  )

     Computing dynamical matrix for 
                    q = (   0.0000000   0.6666667   0.0000000 )
 
      8 Sym.Ops. (no q -> -q+G )


     G cutoff =   89.3442  (    893 G-vectors)     FFT grid: ( 16, 16, 16)
     number of k points=    10

     PseudoPot. # 1 for C  read from file:
     ../../pseudo/C.UPF
     MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  461 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     Mode symmetry, C_4v (4mm)  point group:


     Atomic displacements:
     There are    4 irreducible representations

     Representation     1      1 modes -A_1  G_1 D_1  To be done

     Representation     2      1 modes -B_2  G_4 D_2'  To be done

     Representation     3      2 modes -E    G_5 D_5  To be done

     Representation     4      2 modes -E    G_5 D_5  To be done


     PHONON       :      2.08s CPU      2.14s WALL

     Reading dVscf from file dvscf
 
     Begin electron-phonon calculation for AHC theory
     Computing ahc_gkk for ik =        1
     Computing ahc_upperfan for ik =        1
     Computing ahc_gkk for ik =        2
     Computing ahc_upperfan for ik =        2
     Computing ahc_gkk for ik =        3
     Computing ahc_upperfan for ik =        3
     Computing ahc_gkk for ik =        4
     Computing ahc_upperfan for ik =        4
     Computing ahc_gkk for ik =        5
     Computing ahc_upperfan for ik =        5
     AHC e-ph calculation done

     Calculation of q =    0.6666667  -0.0000000   0.6666667
 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         121     121     55                  893      893     283
 

     Title: 
     --                                                                         


     bravais-lattice index     =            2
     lattice parameter (alat)  =       6.6400  a.u.
     unit-cell volume          =      73.1887 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         8.00
     number of Kohn-Sham states=           12
     kinetic-energy cutoff     =      20.0000  Ry
     charge density cutoff     =      80.0000  Ry
     Exchange-correlation= PZ
                           (   1   1   0   0   0   0   0)

     celldm(1)=   6.640000  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 C  read from file:
     ../../pseudo/C.UPF
     MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  461 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        C              4.00    12.01078     C ( 1.00)

     48 Sym. Ops., with inversion, found



   Cartesian axes

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

     number of k points=    10
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000
        k(    2) = (   0.6666667  -0.0000000   0.6666667), wk =   0.0000000
        k(    3) = (  -0.5000000   0.5000000   0.5000000), wk =   2.0000000
        k(    4) = (   0.1666667   0.5000000   1.1666667), wk =   0.0000000
        k(    5) = (  -0.2000000   0.4000000   0.0000000), wk =   2.0000000
        k(    6) = (   0.4666667   0.4000000   0.6666667), wk =   0.0000000
        k(    7) = (   0.8000000   0.6000000   0.2000000), wk =   2.0000000
        k(    8) = (   1.4666667   0.6000000   0.8666667), wk =   0.0000000
        k(    9) = (   0.3000000  -0.1000000  -0.5000000), wk =   2.0000000
        k(   10) = (   0.9666667  -0.1000000   0.1666667), wk =   0.0000000

     Dense  grid:      893 G-vectors     FFT dimensions: (  16,  16,  16)

     Estimated max dynamical RAM per process >       0.76 MB

     The potential is recalculated from file :
     ./_ph0/diam.q_4/diam.save/charge-density

     Starting wfcs are   18 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations =  9.6

     total cpu time spent up to now is        0.6 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -8.0860  14.5914  14.5914  14.5914  21.1054  21.1054  21.1054  27.9252
    33.4232  41.1369  41.1369  42.0957

          k = 0.6667-0.0000 0.6667 (   108 PWs)   bands (ev):

    -0.2496   3.1365   4.6451   9.9853  20.7922  29.1150  29.1960  31.0640
    32.3499  38.4345  42.5692  49.0362

          k =-0.5000 0.5000 0.5000 (   108 PWs)   bands (ev):

    -1.9534   0.4090  12.1030  12.1030  23.3597  23.6479  23.6479  31.2485
    37.7492  40.4997  41.8216  41.8216

          k = 0.1667 0.5000 1.1667 (   112 PWs)   bands (ev):

    -0.1244   2.1740   6.3546   8.2800  23.6178  25.0409  29.5134  29.9539
    33.6829  40.7245  42.9851  46.1279

          k =-0.2000 0.4000 0.0000 (   114 PWs)   bands (ev):

    -6.1846   9.4597  10.1143  12.8472  21.1390  24.8888  25.5630  27.3838
    35.0764  36.6902  39.8244  46.2100

          k = 0.4667 0.4000 0.6667 (   111 PWs)   bands (ev):

    -1.6659   0.7862  10.2129  11.3259  22.9619  24.3331  25.3995  31.5628
    36.0296  40.7787  40.8079  42.6315

          k = 0.8000 0.6000 0.2000 (   109 PWs)   bands (ev):

    -0.6652   2.2573   6.9099   9.0459  22.1283  26.2937  28.4784  30.6782
    34.3063  40.9929  42.6057  45.6154

          k = 1.4667 0.6000 0.8667 (   111 PWs)   bands (ev):

    -4.3521   5.1552   9.1903  12.3047  23.6805  24.0882  25.8895  29.6356
    35.5786  36.3203  40.8858  44.9395

          k = 0.3000-0.1000-0.5000 (   109 PWs)   bands (ev):

    -4.7787   6.4466   9.2899  11.9411  22.3934  25.0148  26.8974  27.8120
    36.3178  36.9923  40.9972  45.5423

          k = 0.9667-0.1000 0.1667 (   109 PWs)   bands (ev):

     0.8096   1.9198   6.5729   8.1867  19.3790  21.4363  32.7037  33.4434
    37.9193  40.6588  44.6671  49.1831

     highest occupied, lowest unoccupied level (ev):    14.5914   21.1054

     Writing output data file ./_ph0/diam.q_4/diam.save/

     --                                                                         

     bravais-lattice index     =            2
     lattice parameter (alat)  =       6.6400  a.u.
     unit-cell volume          =      73.1887 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     kinetic-energy cut-off    =      20.0000  Ry
     charge density cut-off    =      80.0000  Ry
     convergence threshold     =      1.0E-15
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation= PZ
                           (   1   1   0   0   0   0   0)


     celldm(1)=    6.64000  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     C   12.0108   tau(    1) = (    0.00000    0.00000    0.00000  )
        2     C   12.0108   tau(    2) = (    0.25000    0.25000    0.25000  )

     Computing dynamical matrix for 
                    q = (   0.6666667  -0.0000000   0.6666667 )
 
      4 Sym.Ops. (no q -> -q+G )


     G cutoff =   89.3442  (    893 G-vectors)     FFT grid: ( 16, 16, 16)
     number of k points=    10

     PseudoPot. # 1 for C  read from file:
     ../../pseudo/C.UPF
     MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  461 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     Mode symmetry, C_2v (mm2)  point group:


     Atomic displacements:
     There are    6 irreducible representations

     Representation     1      1 modes -A_1  D_1  S_1  To be done

     Representation     2      1 modes -A_1  D_1  S_1  To be done

     Representation     3      1 modes -A_2  D_2  S_2  To be done

     Representation     4      1 modes -B_1  D_3  S_3  To be done

     Representation     5      1 modes -B_2  D_4  S_4  To be done

     Representation     6      1 modes -B_2  D_4  S_4  To be done


     PHONON       :      2.90s CPU      3.00s WALL

     Reading dVscf from file dvscf
 
     Begin electron-phonon calculation for AHC theory
     Computing ahc_gkk for ik =        1
     Computing ahc_upperfan for ik =        1
     Computing ahc_gkk for ik =        2
     Computing ahc_upperfan for ik =        2
     Computing ahc_gkk for ik =        3
     Computing ahc_upperfan for ik =        3
     Computing ahc_gkk for ik =        4
     Computing ahc_upperfan for ik =        4
     Computing ahc_gkk for ik =        5
     Computing ahc_upperfan for ik =        5
     AHC e-ph calculation done
 
     init_run     :      0.06s CPU      0.06s WALL (       3 calls)
     electrons    :      0.53s CPU      0.55s WALL (       3 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       3 calls)
     potinit      :      0.00s CPU      0.00s WALL (       3 calls)
     hinit0       :      0.05s CPU      0.05s WALL (       3 calls)

     Called by electrons:
     c_bands      :      0.53s CPU      0.55s WALL (       3 calls)
     v_of_rho     :      0.00s CPU      0.00s WALL (       4 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (     150 calls)
     cegterg      :      0.46s CPU      0.47s WALL (      30 calls)

     Called by sum_band:

     Called by *egterg:
     cdiaghg      :      0.13s CPU      0.14s WALL (     320 calls)
     h_psi        :      2.62s CPU      2.70s WALL (    3022 calls)
     g_psi        :      0.01s CPU      0.00s WALL (     290 calls)

     Called by h_psi:
     h_psi:calbec :      0.05s CPU      0.04s WALL (    3022 calls)
     vloc_psi     :      2.53s CPU      2.61s WALL (    3022 calls)
     add_vuspsi   :      0.02s CPU      0.03s WALL (    3022 calls)

     General routines
     calbec       :      0.06s CPU      0.06s WALL (    5754 calls)
     fft          :      0.01s CPU      0.01s WALL (      12 calls)
     ffts         :      0.01s CPU      0.01s WALL (     120 calls)
     fftw         :      2.55s CPU      2.61s WALL (   51630 calls)
     davcio       :      0.01s CPU      0.01s WALL (     724 calls)
 
     Parallel routines
 
     PHONON       :      3.54s CPU      3.66s WALL

     INITIALIZATION: 
     phq_setup    :      0.02s CPU      0.02s WALL (       4 calls)
     phq_init     :      0.02s CPU      0.02s WALL (       4 calls)
 
     phq_init     :      0.02s CPU      0.02s WALL (       4 calls)
     init_vloc    :      0.00s CPU      0.00s WALL (       4 calls)
     init_us_1    :      0.03s CPU      0.03s WALL (       4 calls)
 
 
 
 
     dvqpsi_us    :      0.19s CPU      0.19s WALL (     120 calls)
     ortho        :      0.00s CPU      0.01s WALL (     140 calls)
     cgsolve      :      2.43s CPU      2.50s WALL (     120 calls)
 
     dvqpsi_us    :      0.19s CPU      0.19s WALL (     120 calls)
     dvqpsi_us_on :      0.00s CPU      0.01s WALL (     120 calls)
 
     cgsolve      :      2.43s CPU      2.50s WALL (     120 calls)
     ch_psi       :      2.39s CPU      2.46s WALL (    2652 calls)
 
     ch_psi       :      2.39s CPU      2.46s WALL (    2652 calls)
     h_psi        :      2.62s CPU      2.70s WALL (    3022 calls)
     last         :      0.09s CPU      0.10s WALL (    2652 calls)
 
     h_psi        :      2.62s CPU      2.70s WALL (    3022 calls)
     add_vuspsi   :      0.02s CPU      0.03s WALL (    3022 calls)
 
 
 
      General routines
     calbec       :      0.06s CPU      0.06s WALL (    5754 calls)
     fft          :      0.01s CPU      0.01s WALL (      12 calls)
     ffts         :      0.01s CPU      0.01s WALL (     120 calls)
     fftw         :      2.55s CPU      2.61s WALL (   51630 calls)
     davcio       :      0.01s CPU      0.01s WALL (     724 calls)
 
 
     PHONON       :      3.54s CPU      3.66s WALL

 
   This run was terminated on:  16:53:20   9Apr2020            

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