
     Program PHONON v.6.5 starts on  9Apr2020 at 16:53:24 

     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


     Dynamical matrices for q-points given in input
     (   4q-points):
       N         xq(1)         xq(2)         xq(3) 
       1   0.000000000   0.000000000   0.000000000
       2   0.000000000  -0.666666667   0.000000000
       3  -0.333333333   0.333333333  -0.333333333
       4  -0.666666667   0.000000000  -0.666666667

     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

     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 )
 
     No symmetry!

     G cutoff =   89.3442  (    893 G-vectors)     FFT grid: ( 15, 15, 15)
     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, C_1 (1)     point group:


     Atomic displacements:
     There are    6 irreducible representations

     Representation     1      1 modes -A  To be done

     Representation     2      1 modes -A  To be done

     Representation     3      1 modes -A  To be done

     Representation     4      1 modes -A  To be done

     Representation     5      1 modes -A  To be done

     Representation     6      1 modes -A  To be done


     PHONON       :      0.13s CPU      0.14s WALL

     Fourier interpolating 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 =    0.0000000  -0.6666667   0.0000000

     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     43                  893      893     181
 

     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)

     No symmetry 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  -0.1666667   0.5000000), wk =   0.0000000
        k(    5) = (  -0.2000000   0.4000000   0.0000000), wk =   2.0000000
        k(    6) = (  -0.2000000  -0.2666667   0.0000000), wk =   0.0000000
        k(    7) = (   0.8000000   0.6000000   0.2000000), wk =   2.0000000
        k(    8) = (   0.8000000  -0.0666667   0.2000000), wk =   0.0000000
        k(    9) = (   0.3000000  -0.1000000  -0.5000000), wk =   2.0000000
        k(   10) = (   0.3000000  -0.7666667  -0.5000000), wk =   0.0000000

     Dense  grid:      893 G-vectors     FFT dimensions: (  15,  15,  15)

     Estimated max dynamical RAM per process >       0.72 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  14.5913  14.5913  14.5913  21.1053  21.1053  21.1053  27.9252
    33.4232  41.1368  41.1368  42.0957

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

    -3.9123   7.2657   9.0457   9.0457  18.5663  21.8497  30.6061  30.6061
    37.1706  39.6394  46.5703  50.5094

          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
    37.7491  40.4997  41.8216  41.8216

          k =-0.5000-0.1667 0.5000 (   108 PWs)   bands (ev):

    -3.1633   3.5404   8.6280  11.8333  23.0393  25.2236  26.1546  30.9430
    35.6597  36.6031  41.5480  45.0626

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

    -6.1846   9.4596  10.1142  12.8472  21.1390  24.8888  25.5630  27.3838
    35.0764  36.6902  39.8244  46.2100

          k =-0.2000-0.2667 0.0000 (   117 PWs)   bands (ev):

    -7.0340  10.8524  11.4274  13.8551  21.7943  23.2279  23.5350  28.6497
    35.1477  35.4619  38.1402  44.9148

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

    -0.6653   2.2573   6.9099   9.0459  22.1283  26.2937  28.4784  30.6782
    34.3063  40.9929  42.6057  45.6154

          k = 0.8000-0.0667 0.2000 (   110 PWs)   bands (ev):

    -1.7095   4.5728   7.1965   8.3062  20.0141  22.2122  30.4669  32.3345
    38.3807  39.5403  45.7353  48.5138

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

    -4.7787   6.4465   9.2899  11.9410  22.3934  25.0148  26.8974  27.8120
    36.3178  36.9922  40.9972  45.5423

          k = 0.3000-0.7667-0.5000 (   112 PWs)   bands (ev):

    -1.1925   1.5526   8.1990  10.0118  23.0603  24.4272  28.3714  31.2171
    33.8243  40.6424  41.8815  43.6804

     highest occupied, lowest unoccupied level (ev):    14.5913   21.1053

     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 = (   0.0000000  -0.6666667   0.0000000 )
 
     No symmetry!

     G cutoff =   89.3442  (    893 G-vectors)     FFT grid: ( 15, 15, 15)
     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_1 (1)     point group:


     Atomic displacements:
     There are    6 irreducible representations

     Representation     1      1 modes -A  To be done

     Representation     2      1 modes -A  To be done

     Representation     3      1 modes -A  To be done

     Representation     4      1 modes -A  To be done

     Representation     5      1 modes -A  To be done

     Representation     6      1 modes -A  To be done


     PHONON       :      0.81s CPU      0.85s WALL

     Fourier interpolating 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 =   -0.3333333   0.3333333  -0.3333333
 
     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)

     No symmetry 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: (  15,  15,  15)

     Estimated max dynamical RAM per process >       0.71 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 =  9.6

     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  14.5913  14.5913  14.5913  21.1053  21.1053  21.1053  27.9252
    33.4232  41.1368  41.1368  42.0957

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

    -4.9328   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
    37.7491  40.4997  41.8216  41.8216

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

    -1.1325   3.9183   6.5803   8.7219  19.5852  22.9701  31.4701  31.8307
    37.7225  40.5769  44.3755  49.0963

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

    -6.1846   9.4596  10.1142  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  10.4717  23.1256  24.1084  27.3974  31.1558
    34.7407  40.6920  41.6505  43.0447

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

    -0.6653   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   2.6423   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   6.4465   9.2899  11.9410  22.3934  25.0148  26.8974  27.8120
    36.3178  36.9922  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  22.1656  30.4435  32.8714
    38.1871  39.5085  45.8210  48.0433

     highest occupied, lowest unoccupied level (ev):    14.5913   21.1053

     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 = (  -0.3333333   0.3333333  -0.3333333 )
 
     No symmetry!

     G cutoff =   89.3442  (    893 G-vectors)     FFT grid: ( 15, 15, 15)
     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_1 (1)     point group:


     Atomic displacements:
     There are    6 irreducible representations

     Representation     1      1 modes -A  To be done

     Representation     2      1 modes -A  To be done

     Representation     3      1 modes -A  To be done

     Representation     4      1 modes -A  To be done

     Representation     5      1 modes -A  To be done

     Representation     6      1 modes -A  To be done


     PHONON       :      1.40s CPU      1.48s WALL

     Fourier interpolating 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     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)

     No symmetry 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) = (  -1.1666667   0.5000000  -0.1666667), wk =   0.0000000
        k(    5) = (  -0.2000000   0.4000000   0.0000000), wk =   2.0000000
        k(    6) = (  -0.8666667   0.4000000  -0.6666667), wk =   0.0000000
        k(    7) = (   0.8000000   0.6000000   0.2000000), wk =   2.0000000
        k(    8) = (   0.1333333   0.6000000  -0.4666667), wk =   0.0000000
        k(    9) = (   0.3000000  -0.1000000  -0.5000000), wk =   2.0000000
        k(   10) = (  -0.3666667  -0.1000000  -1.1666667), wk =   0.0000000

     Dense  grid:      893 G-vectors     FFT dimensions: (  15,  15,  15)

     Estimated max dynamical RAM per process >       0.72 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 =  9.8

     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  14.5913  14.5913  14.5913  21.1053  21.1053  21.1053  27.9252
    33.4232  41.1368  41.1368  42.0957

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

    -0.2497   3.1365   4.6451   9.9853  20.7922  29.1150  29.1959  31.0639
    32.3499  38.4344  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
    37.7491  40.4997  41.8216  41.8216

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

    -0.1245   2.1740   6.3546   8.2800  23.6178  25.0409  29.5134  29.9538
    33.6829  40.7244  42.9851  46.1279

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

    -6.1846   9.4596  10.1142  12.8472  21.1390  24.8888  25.5630  27.3838
    35.0764  36.6902  39.8244  46.2100

          k =-0.8667 0.4000-0.6667 (   110 PWs)   bands (ev):

    -3.4960   4.7540   8.5862  10.6634  22.3317  25.3062  27.2325  28.7059
    36.6239  38.1425  42.2796  45.7575

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

    -0.6653   2.2573   6.9099   9.0459  22.1283  26.2937  28.4784  30.6782
    34.3063  40.9929  42.6057  45.6154

          k = 0.1333 0.6000-0.4667 (   112 PWs)   bands (ev):

    -2.5792   3.4501   7.6275  10.8647  23.0479  24.8956  27.9152  30.2355
    34.7974  37.4861  41.9928  45.8337

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

    -4.7787   6.4465   9.2899  11.9410  22.3934  25.0148  26.8974  27.8120
    36.3178  36.9922  40.9972  45.5423

          k =-0.3667-0.1000-1.1667 (   108 PWs)   bands (ev):

    -0.4798   3.3230   6.1024   7.9319  22.3884  25.4323  27.8445  31.8033
    35.6543  40.2556  44.0495  47.2603

     highest occupied, lowest unoccupied level (ev):    14.5913   21.1053

     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 )
 
     No symmetry!

     G cutoff =   89.3442  (    893 G-vectors)     FFT grid: ( 15, 15, 15)
     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_1 (1)     point group:


     Atomic displacements:
     There are    6 irreducible representations

     Representation     1      1 modes -A  To be done

     Representation     2      1 modes -A  To be done

     Representation     3      1 modes -A  To be done

     Representation     4      1 modes -A  To be done

     Representation     5      1 modes -A  To be done

     Representation     6      1 modes -A  To be done


     PHONON       :      1.95s CPU      2.06s WALL

     Fourier interpolating 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    :      0.52s CPU      0.53s 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      :      0.52s CPU      0.53s 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 (     190 calls)
     cegterg      :      0.45s CPU      0.46s WALL (      30 calls)

     Called by sum_band:

     Called by *egterg:
     cdiaghg      :      0.15s CPU      0.14s WALL (     320 calls)
     h_psi        :      1.51s CPU      1.57s WALL (    3237 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     290 calls)

     Called by h_psi:
     h_psi:calbec :      0.03s CPU      0.04s WALL (    3237 calls)
     vloc_psi     :      1.44s CPU      1.48s WALL (    3237 calls)
     add_vuspsi   :      0.03s CPU      0.03s WALL (    3237 calls)

     General routines
     calbec       :      0.04s CPU      0.05s WALL (    6184 calls)
     fft          :      0.01s CPU      0.01s WALL (      84 calls)
     ffts         :      0.00s CPU      0.01s WALL (     120 calls)
     fftw         :      1.49s CPU      1.52s WALL (   32656 calls)
     davcio       :      0.01s CPU      0.02s WALL (    1328 calls)
 
     Parallel routines
 
     PHONON       :      2.32s CPU      2.45s 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    :      0.17s CPU      0.17s WALL (     120 calls)
     ortho        :      0.00s CPU      0.01s WALL (     140 calls)
     cgsolve      :      1.29s CPU      1.35s WALL (     120 calls)
 
     dvqpsi_us    :      0.17s CPU      0.17s WALL (     120 calls)
     dvqpsi_us_on :      0.01s CPU      0.01s WALL (     120 calls)
 
     cgsolve      :      1.29s CPU      1.35s WALL (     120 calls)
     ch_psi       :      1.27s CPU      1.33s WALL (    2867 calls)
 
     ch_psi       :      1.27s CPU      1.33s WALL (    2867 calls)
     h_psi        :      1.51s CPU      1.57s WALL (    3237 calls)
     last         :      0.07s CPU      0.08s WALL (    2867 calls)
 
     h_psi        :      1.51s CPU      1.57s WALL (    3237 calls)
     add_vuspsi   :      0.03s CPU      0.03s WALL (    3237 calls)
 
 
 
      Fourier interpolation of dVscf
     dvscf_r2q    :      0.03s CPU      0.04s WALL (       4 calls)
     dvscf_davcio :      0.01s CPU      0.02s WALL (     648 calls)
     dvscf_scatgr :      0.01s CPU      0.01s WALL (     648 calls)
     dvscf_bare   :      0.00s CPU      0.00s WALL (       4 calls)
 
      General routines
     calbec       :      0.04s CPU      0.05s WALL (    6184 calls)
     fft          :      0.01s CPU      0.01s WALL (      84 calls)
     ffts         :      0.00s CPU      0.01s WALL (     120 calls)
     fftw         :      1.49s CPU      1.52s WALL (   32656 calls)
     davcio       :      0.01s CPU      0.02s WALL (    1328 calls)
 
 
     PHONON       :      2.32s CPU      2.45s WALL

 
   This run was terminated on:  16:53:26   9Apr2020            

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