
     Program PHONON v.6.5 starts on 14Apr2020 at 17:37:33 

     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
     Fft bands division:     nmany     =       1

     Reading xml data from directory:

     /group2/jmlim/program/qe-dev-dvscf/tempdir/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
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          91      91     27                 1161     1161     181
     Max          92      92     28                 1162     1162     182
     Sum         367     367    109                 4645     4645     725
 
     Reading collected, re-writing distributed wavefunctions


     Dynamical matrices for ( 3, 3, 3)  uniform grid of q-points
     (  27 q-points):
       N         xq(1)         xq(2)         xq(3) 
       1   0.000000000   0.000000000   0.000000000
       2  -0.333333333   0.333333333  -0.333333333
       3   0.333333333  -0.333333333   0.333333333
       4   0.333333333   0.333333333   0.333333333
       5   0.000000000   0.666666667   0.000000000
       6   0.666666667  -0.000000000   0.666666667
       7  -0.333333333  -0.333333333  -0.333333333
       8  -0.666666667  -0.000000000  -0.666666667
       9   0.000000000  -0.666666667   0.000000000
      10  -0.333333333  -0.333333333   0.333333333
      11  -0.666666667   0.000000000   0.000000000
      12   0.000000000  -0.666666667   0.666666667
      13   0.000000000   0.000000000   0.666666667
      14  -0.333333333   0.333333333   0.333333333
      15   0.333333333  -0.333333333   1.000000000
      16  -0.666666667  -0.666666667  -0.000000000
      17  -1.000000000  -0.333333333  -0.333333333
      18  -0.333333333  -1.000000000   0.333333333
      19   0.333333333   0.333333333  -0.333333333
      20   0.000000000   0.666666667  -0.666666667
      21   0.666666667   0.000000000   0.000000000
      22   0.666666667   0.666666667  -0.000000000
      23   0.333333333   1.000000000  -0.333333333
      24   1.000000000   0.333333333   0.333333333
      25   0.000000000   0.000000000  -0.666666667
      26  -0.333333333   0.333333333  -1.000000000
      27   0.333333333  -0.333333333  -0.333333333

     Calculation of q =    0.0000000   0.0000000   0.0000000

     electron-phonon of diamond on a coarse 333 grid                            

     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    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     convergence threshold     =      1.0E-20
     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 =  268.0326  (   1162 G-vectors)     FFT grid: ( 24, 24, 24)
     number of k points=     2

     PseudoPot. # 1 for C  read from file:
     /group2/jmlim/program/qe-dev-dvscf/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       :      0.36s CPU      0.39s 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
     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

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          91      91     27                 1161     1161     181
     Max          92      92     28                 1162     1162     182
     Sum         367     367    109                 4645     4645     725
 

     Title: 
     electron-phonon of diamond on a coarse 333 grid                            


     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=           15
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  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:
     /group2/jmlim/program/qe-dev-dvscf/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=     4
                       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) = (   0.0000000   0.0000000   0.7300000), wk =   2.0000000
        k(    4) = (  -0.3333333   0.3333333   0.3966667), wk =   0.0000000

     Dense  grid:     4645 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       0.98 MB

     Estimated total dynamical RAM >       3.93 MB

     The potential is recalculated from file :
     /group2/jmlim/program/qe-dev-dvscf/tempdir/_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 = 11.5

     total cpu time spent up to now is        0.1 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   561 PWs)   bands (ev):

    -8.0533  13.8192  13.8192  13.8192  19.5055  19.5055  19.5055  28.2514
    33.3673  41.0591  41.0591  41.7395  41.7395  41.7395  48.8957

          k =-0.3333 0.3333-0.3333 (   589 PWs)   bands (ev):

    -4.9272   4.2729  11.4198  11.4198  22.2558  22.2558  23.0190  29.4306
    35.0955  37.4899  37.4899  39.5387  53.8626  53.8626  58.3677

          k = 0.0000 0.0000 0.7300 (   576 PWs)   bands (ev):

    -3.0928   5.6130   7.9595   7.9595  18.0834  20.8964  29.1116  29.1116
    36.2425  37.6211  47.4801  48.8331  48.8331  55.2858  55.4376

          k =-0.3333 0.3333 0.3967 (   580 PWs)   bands (ev):

    -4.5065   3.6028  11.0859  11.3686  22.0964  22.5896  23.2088  29.4140
    35.1865  37.2277  38.5953  39.5860  52.3304  53.6124  58.4673

     highest occupied, lowest unoccupied level (ev):    13.8192   18.0834

     Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_2/diam.save/

     electron-phonon of diamond on a coarse 333 grid                            

     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    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     convergence threshold     =      1.0E-20
     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 =  268.0326  (   1162 G-vectors)     FFT grid: ( 24, 24, 24)
     number of k points=     4

     PseudoPot. # 1 for C  read from file:
     /group2/jmlim/program/qe-dev-dvscf/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       :      0.88s CPU      0.95s 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
     AHC e-ph calculation done

     Calculation of q =    0.3333333  -0.3333333   0.3333333
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          91      91     30                 1161     1161     216
     Max          93      93     31                 1162     1162     218
     Sum         367     367    121                 4645     4645     869
 

     Title: 
     electron-phonon of diamond on a coarse 333 grid                            


     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=           15
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  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:
     /group2/jmlim/program/qe-dev-dvscf/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=     4
                       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) = (   0.0000000   0.0000000   0.7300000), wk =   2.0000000
        k(    4) = (   0.3333333  -0.3333333   1.0633333), wk =   0.0000000

     Dense  grid:     4645 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       0.98 MB

     Estimated total dynamical RAM >       3.93 MB

     The potential is recalculated from file :
     /group2/jmlim/program/qe-dev-dvscf/tempdir/_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 = 11.5

     total cpu time spent up to now is        0.3 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   561 PWs)   bands (ev):

    -8.0533  13.8192  13.8192  13.8192  19.5055  19.5055  19.5055  28.2514
    33.3673  41.0591  41.0591  41.7395  41.7395  41.7395  48.8957

          k = 0.3333-0.3333 0.3333 (   589 PWs)   bands (ev):

    -4.9272   4.2729  11.4198  11.4198  22.2558  22.2558  23.0190  29.4306
    35.0955  37.4899  37.4899  39.5387  53.8626  53.8626  58.3677

          k = 0.0000 0.0000 0.7300 (   576 PWs)   bands (ev):

    -3.0928   5.6130   7.9595   7.9595  18.0834  20.8964  29.1116  29.1116
    36.2425  37.6211  47.4801  48.8331  48.8331  55.2858  55.4376

          k = 0.3333-0.3333 1.0633 (   575 PWs)   bands (ev):

    -0.3166   2.3555   4.6017   8.9890  20.3326  26.9594  27.7913  29.0189
    31.3632  38.1404  39.1372  47.7059  54.7199  54.8749  59.7536

     highest occupied, lowest unoccupied level (ev):    13.8192   18.0834

     Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_3/diam.save/

     electron-phonon of diamond on a coarse 333 grid                            

     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    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     convergence threshold     =      1.0E-20
     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 =  268.0326  (   1162 G-vectors)     FFT grid: ( 24, 24, 24)
     number of k points=     4

     PseudoPot. # 1 for C  read from file:
     /group2/jmlim/program/qe-dev-dvscf/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       :      1.46s CPU      1.57s 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
     AHC e-ph calculation done

     Calculation of q =    0.3333333   0.3333333   0.3333333
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          91      91     30                 1161     1161     216
     Max          93      93     31                 1162     1162     218
     Sum         367     367    121                 4645     4645     869
 

     Title: 
     electron-phonon of diamond on a coarse 333 grid                            


     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=           15
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  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:
     /group2/jmlim/program/qe-dev-dvscf/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=     4
                       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) = (   0.0000000   0.0000000   0.7300000), wk =   2.0000000
        k(    4) = (   0.3333333   0.3333333   1.0633333), wk =   0.0000000

     Dense  grid:     4645 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       0.98 MB

     Estimated total dynamical RAM >       3.93 MB

     The potential is recalculated from file :
     /group2/jmlim/program/qe-dev-dvscf/tempdir/_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 = 11.5

     total cpu time spent up to now is        0.4 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   561 PWs)   bands (ev):

    -8.0533  13.8192  13.8192  13.8192  19.5055  19.5055  19.5055  28.2514
    33.3673  41.0591  41.0591  41.7395  41.7395  41.7395  48.8957

          k = 0.3333 0.3333 0.3333 (   589 PWs)   bands (ev):

    -4.9272   4.2729  11.4198  11.4198  22.2558  22.2558  23.0190  29.4306
    35.0955  37.4899  37.4899  39.5387  53.8626  53.8626  58.3677

          k = 0.0000 0.0000 0.7300 (   576 PWs)   bands (ev):

    -3.0928   5.6130   7.9595   7.9595  18.0834  20.8964  29.1116  29.1116
    36.2425  37.6211  47.4801  48.8331  48.8331  55.2858  55.4376

          k = 0.3333 0.3333 1.0633 (   575 PWs)   bands (ev):

    -0.3166   2.3555   4.6017   8.9890  20.3326  26.9594  27.7913  29.0189
    31.3632  38.1404  39.1372  47.7059  54.7199  54.8749  59.7536

     highest occupied, lowest unoccupied level (ev):    13.8192   18.0834

     Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_4/diam.save/

     electron-phonon of diamond on a coarse 333 grid                            

     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    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     convergence threshold     =      1.0E-20
     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 =  268.0326  (   1162 G-vectors)     FFT grid: ( 24, 24, 24)
     number of k points=     4

     PseudoPot. # 1 for C  read from file:
     /group2/jmlim/program/qe-dev-dvscf/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       :      2.04s CPU      2.20s 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
     AHC e-ph calculation done

     Calculation of q =    0.0000000   0.6666667   0.0000000
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          91      91     30                 1161     1161     216
     Max          93      93     31                 1162     1162     218
     Sum         367     367    121                 4645     4645     869
 

     Title: 
     electron-phonon of diamond on a coarse 333 grid                            


     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=           15
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  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:
     /group2/jmlim/program/qe-dev-dvscf/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=     4
                       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) = (   0.0000000   0.0000000   0.7300000), wk =   2.0000000
        k(    4) = (   0.0000000   0.6666667   0.7300000), wk =   0.0000000

     Dense  grid:     4645 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       0.98 MB

     Estimated total dynamical RAM >       3.93 MB

     The potential is recalculated from file :
     /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_5/diam.save/charge-density

     Starting wfcs are   18 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 11.2

     total cpu time spent up to now is        0.6 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   561 PWs)   bands (ev):

    -8.0533  13.8192  13.8192  13.8192  19.5055  19.5055  19.5055  28.2514
    33.3673  41.0591  41.0591  41.7395  41.7395  41.7395  48.8957

          k = 0.0000 0.6667 0.0000 (   576 PWs)   bands (ev):

    -3.8953   6.7036   8.3073   8.3073  18.1096  21.7017  28.2493  28.2493
    35.8150  37.3725  46.4148  49.1332  49.1332  53.6193  54.4333

          k = 0.0000 0.0000 0.7300 (   576 PWs)   bands (ev):

    -3.0928   5.6130   7.9595   7.9595  18.0834  20.8964  29.1116  29.1116
    36.2425  37.6211  47.4801  48.8331  48.8331  55.2858  55.4376

          k = 0.0000 0.6667 0.7300 (   571 PWs)   bands (ev):

     0.2488   2.4807   3.9606   8.5784  20.1509  26.6900  27.5887  29.5205
    31.7468  38.4206  39.4687  48.3247  54.9050  55.1956  60.7219

     highest occupied, lowest unoccupied level (ev):    13.8192   18.0834

     Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_5/diam.save/

     electron-phonon of diamond on a coarse 333 grid                            

     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    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     convergence threshold     =      1.0E-20
     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 =  268.0326  (   1162 G-vectors)     FFT grid: ( 24, 24, 24)
     number of k points=     4

     PseudoPot. # 1 for C  read from file:
     /group2/jmlim/program/qe-dev-dvscf/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       :      2.62s CPU      2.83s 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
     AHC e-ph calculation done

     Calculation of q =    0.6666667  -0.0000000   0.6666667
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          91      91     30                 1161     1161     234
     Max          92      92     31                 1162     1162     238
     Sum         367     367    121                 4645     4645     941
 

     Title: 
     electron-phonon of diamond on a coarse 333 grid                            


     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=           15
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  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:
     /group2/jmlim/program/qe-dev-dvscf/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=     4
                       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) = (   0.0000000   0.0000000   0.7300000), wk =   2.0000000
        k(    4) = (   0.6666667  -0.0000000   1.3966667), wk =   0.0000000

     Dense  grid:     4645 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       0.98 MB

     Estimated total dynamical RAM >       3.94 MB

     The potential is recalculated from file :
     /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_6/diam.save/charge-density

     Starting wfcs are   18 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 12.2

     total cpu time spent up to now is        0.7 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   561 PWs)   bands (ev):

    -8.0533  13.8192  13.8192  13.8192  19.5055  19.5055  19.5055  28.2514
    33.3673  41.0591  41.0591  41.7395  41.7395  41.7395  48.8957

          k = 0.6667-0.0000 0.6667 (   572 PWs)   bands (ev):

    -0.2973   2.8048   4.0671   8.9606  20.3022  27.0803  27.7713  29.4008
    30.9900  37.9671  39.1785  48.2045  54.4488  55.1207  60.5714

          k = 0.0000 0.0000 0.7300 (   576 PWs)   bands (ev):

    -3.0928   5.6130   7.9595   7.9595  18.0834  20.8964  29.1116  29.1116
    36.2425  37.6211  47.4801  48.8331  48.8331  55.2858  55.4376

          k = 0.6667-0.0000 1.3967 (   576 PWs)   bands (ev):

    -0.8646   3.1750   4.3124   9.1717  20.7219  26.3654  28.5232  29.0371
    30.7854  37.2583  39.3964  47.9360  53.7230  55.5549  60.1676

     highest occupied, lowest unoccupied level (ev):    13.8192   18.0834

     Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_6/diam.save/

     electron-phonon of diamond on a coarse 333 grid                            

     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    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     convergence threshold     =      1.0E-20
     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 =  268.0326  (   1162 G-vectors)     FFT grid: ( 24, 24, 24)
     number of k points=     4

     PseudoPot. # 1 for C  read from file:
     /group2/jmlim/program/qe-dev-dvscf/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       :      3.22s CPU      3.48s 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
     AHC e-ph calculation done

     Calculation of q =   -0.3333333  -0.3333333  -0.3333333
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          91      91     27                 1161     1161     181
     Max          92      92     28                 1162     1162     182
     Sum         367     367    109                 4645     4645     725
 

     Title: 
     electron-phonon of diamond on a coarse 333 grid                            


     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=           15
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  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:
     /group2/jmlim/program/qe-dev-dvscf/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=     4
                       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) = (   0.0000000   0.0000000   0.7300000), wk =   2.0000000
        k(    4) = (  -0.3333333  -0.3333333   0.3966667), wk =   0.0000000

     Dense  grid:     4645 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       0.98 MB

     Estimated total dynamical RAM >       3.93 MB

     The potential is recalculated from file :
     /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_7/diam.save/charge-density

     Starting wfcs are   18 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 11.5

     total cpu time spent up to now is        0.9 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   561 PWs)   bands (ev):

    -8.0533  13.8192  13.8192  13.8192  19.5055  19.5055  19.5055  28.2514
    33.3673  41.0591  41.0591  41.7395  41.7395  41.7395  48.8957

          k =-0.3333-0.3333-0.3333 (   589 PWs)   bands (ev):

    -4.9272   4.2729  11.4198  11.4198  22.2558  22.2558  23.0190  29.4306
    35.0955  37.4899  37.4899  39.5387  53.8626  53.8626  58.3677

          k = 0.0000 0.0000 0.7300 (   576 PWs)   bands (ev):

    -3.0928   5.6130   7.9595   7.9595  18.0834  20.8964  29.1116  29.1116
    36.2425  37.6211  47.4801  48.8331  48.8331  55.2858  55.4376

          k =-0.3333-0.3333 0.3967 (   580 PWs)   bands (ev):

    -4.5065   3.6028  11.0859  11.3686  22.0964  22.5896  23.2088  29.4140
    35.1865  37.2277  38.5953  39.5860  52.3304  53.6124  58.4673

     highest occupied, lowest unoccupied level (ev):    13.8192   18.0834

     Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_7/diam.save/

     electron-phonon of diamond on a coarse 333 grid                            

     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    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     convergence threshold     =      1.0E-20
     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 =  268.0326  (   1162 G-vectors)     FFT grid: ( 24, 24, 24)
     number of k points=     4

     PseudoPot. # 1 for C  read from file:
     /group2/jmlim/program/qe-dev-dvscf/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       :      3.81s CPU      4.12s 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
     AHC e-ph calculation done

     Calculation of q =   -0.6666667  -0.0000000  -0.6666667
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          91      91     30                 1161     1161     205
     Max          92      92     31                 1162     1162     206
     Sum         367     367    121                 4645     4645     821
 

     Title: 
     electron-phonon of diamond on a coarse 333 grid                            


     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=           15
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  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:
     /group2/jmlim/program/qe-dev-dvscf/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=     4
                       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) = (   0.0000000   0.0000000   0.7300000), wk =   2.0000000
        k(    4) = (  -0.6666667  -0.0000000   0.0633333), wk =   0.0000000

     Dense  grid:     4645 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       0.98 MB

     Estimated total dynamical RAM >       3.94 MB

     The potential is recalculated from file :
     /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_8/diam.save/charge-density

     Starting wfcs are   18 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 11.2

     total cpu time spent up to now is        1.0 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   561 PWs)   bands (ev):

    -8.0533  13.8192  13.8192  13.8192  19.5055  19.5055  19.5055  28.2514
    33.3673  41.0591  41.0591  41.7395  41.7395  41.7395  48.8957

          k =-0.6667-0.0000-0.6667 (   572 PWs)   bands (ev):

    -0.2973   2.8048   4.0671   8.9606  20.3022  27.0803  27.7713  29.4008
    30.9900  37.9671  39.1785  48.2045  54.4488  55.1207  60.5714

          k = 0.0000 0.0000 0.7300 (   576 PWs)   bands (ev):

    -3.0928   5.6130   7.9595   7.9595  18.0834  20.8964  29.1116  29.1116
    36.2425  37.6211  47.4801  48.8331  48.8331  55.2858  55.4376

          k =-0.6667-0.0000 0.0633 (   576 PWs)   bands (ev):

    -3.8594   6.6307   8.2008   8.3293  18.2749  21.8311  28.0941  28.2544
    35.8637  37.2777  45.9543  49.0501  49.3499  53.3157  54.4070

     highest occupied, lowest unoccupied level (ev):    13.8192   18.0834

     Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_8/diam.save/

     electron-phonon of diamond on a coarse 333 grid                            

     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    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     convergence threshold     =      1.0E-20
     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 =  268.0326  (   1162 G-vectors)     FFT grid: ( 24, 24, 24)
     number of k points=     4

     PseudoPot. # 1 for C  read from file:
     /group2/jmlim/program/qe-dev-dvscf/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       :      4.39s CPU      4.74s 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
     AHC e-ph calculation done

     Calculation of q =    0.0000000  -0.6666667   0.0000000
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          91      91     30                 1161     1161     216
     Max          93      93     31                 1162     1162     218
     Sum         367     367    121                 4645     4645     869
 

     Title: 
     electron-phonon of diamond on a coarse 333 grid                            


     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=           15
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  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:
     /group2/jmlim/program/qe-dev-dvscf/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=     4
                       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) = (   0.0000000   0.0000000   0.7300000), wk =   2.0000000
        k(    4) = (   0.0000000  -0.6666667   0.7300000), wk =   0.0000000

     Dense  grid:     4645 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       0.98 MB

     Estimated total dynamical RAM >       3.93 MB

     The potential is recalculated from file :
     /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_9/diam.save/charge-density

     Starting wfcs are   18 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 11.2

     total cpu time spent up to now is        1.2 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   561 PWs)   bands (ev):

    -8.0533  13.8192  13.8192  13.8192  19.5055  19.5055  19.5055  28.2514
    33.3673  41.0591  41.0591  41.7395  41.7395  41.7395  48.8957

          k = 0.0000-0.6667 0.0000 (   576 PWs)   bands (ev):

    -3.8953   6.7036   8.3073   8.3073  18.1096  21.7017  28.2493  28.2493
    35.8150  37.3725  46.4148  49.1332  49.1332  53.6193  54.4333

          k = 0.0000 0.0000 0.7300 (   576 PWs)   bands (ev):

    -3.0928   5.6130   7.9595   7.9595  18.0834  20.8964  29.1116  29.1116
    36.2425  37.6211  47.4801  48.8331  48.8331  55.2858  55.4376

          k = 0.0000-0.6667 0.7300 (   571 PWs)   bands (ev):

     0.2488   2.4807   3.9606   8.5784  20.1509  26.6900  27.5887  29.5205
    31.7468  38.4206  39.4687  48.3247  54.9050  55.1956  60.7219

     highest occupied, lowest unoccupied level (ev):    13.8192   18.0834

     Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_9/diam.save/

     electron-phonon of diamond on a coarse 333 grid                            

     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    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     convergence threshold     =      1.0E-20
     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 =  268.0326  (   1162 G-vectors)     FFT grid: ( 24, 24, 24)
     number of k points=     4

     PseudoPot. # 1 for C  read from file:
     /group2/jmlim/program/qe-dev-dvscf/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       :      4.99s CPU      5.40s 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
     AHC e-ph calculation done

     Calculation of q =   -0.3333333  -0.3333333   0.3333333
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          91      91     30                 1161     1161     216
     Max          93      93     31                 1162     1162     218
     Sum         367     367    121                 4645     4645     869
 

     Title: 
     electron-phonon of diamond on a coarse 333 grid                            


     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=           15
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  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:
     /group2/jmlim/program/qe-dev-dvscf/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=     4
                       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) = (   0.0000000   0.0000000   0.7300000), wk =   2.0000000
        k(    4) = (  -0.3333333  -0.3333333   1.0633333), wk =   0.0000000

     Dense  grid:     4645 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       0.98 MB

     Estimated total dynamical RAM >       3.93 MB

     The potential is recalculated from file :
     /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_10/diam.save/charge-density

     Starting wfcs are   18 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 11.5

     total cpu time spent up to now is        1.3 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   561 PWs)   bands (ev):

    -8.0533  13.8192  13.8192  13.8192  19.5055  19.5055  19.5055  28.2514
    33.3673  41.0591  41.0591  41.7395  41.7395  41.7395  48.8957

          k =-0.3333-0.3333 0.3333 (   589 PWs)   bands (ev):

    -4.9272   4.2729  11.4198  11.4198  22.2558  22.2558  23.0190  29.4306
    35.0955  37.4899  37.4899  39.5387  53.8626  53.8626  58.3677

          k = 0.0000 0.0000 0.7300 (   576 PWs)   bands (ev):

    -3.0928   5.6130   7.9595   7.9595  18.0834  20.8964  29.1116  29.1116
    36.2425  37.6211  47.4801  48.8331  48.8331  55.2858  55.4376

          k =-0.3333-0.3333 1.0633 (   575 PWs)   bands (ev):

    -0.3166   2.3555   4.6017   8.9890  20.3326  26.9594  27.7913  29.0189
    31.3632  38.1404  39.1372  47.7059  54.7199  54.8749  59.7536

     highest occupied, lowest unoccupied level (ev):    13.8192   18.0834

     Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_10/diam.save/

     electron-phonon of diamond on a coarse 333 grid                            

     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    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     convergence threshold     =      1.0E-20
     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 =  268.0326  (   1162 G-vectors)     FFT grid: ( 24, 24, 24)
     number of k points=     4

     PseudoPot. # 1 for C  read from file:
     /group2/jmlim/program/qe-dev-dvscf/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       :      5.58s CPU      6.04s 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
     AHC e-ph calculation done

     Calculation of q =   -0.6666667   0.0000000   0.0000000
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          91      91     30                 1161     1161     216
     Max          93      93     31                 1162     1162     218
     Sum         367     367    121                 4645     4645     869
 

     Title: 
     electron-phonon of diamond on a coarse 333 grid                            


     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=           15
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  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:
     /group2/jmlim/program/qe-dev-dvscf/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=     4
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000
        k(    2) = (  -0.6666667   0.0000000   0.0000000), wk =   0.0000000
        k(    3) = (   0.0000000   0.0000000   0.7300000), wk =   2.0000000
        k(    4) = (  -0.6666667   0.0000000   0.7300000), wk =   0.0000000

     Dense  grid:     4645 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       0.98 MB

     Estimated total dynamical RAM >       3.93 MB

     The potential is recalculated from file :
     /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_11/diam.save/charge-density

     Starting wfcs are   18 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 11.2

     total cpu time spent up to now is        1.5 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   561 PWs)   bands (ev):

    -8.0533  13.8192  13.8192  13.8192  19.5055  19.5055  19.5055  28.2514
    33.3673  41.0591  41.0591  41.7395  41.7395  41.7395  48.8957

          k =-0.6667 0.0000 0.0000 (   576 PWs)   bands (ev):

    -3.8953   6.7036   8.3073   8.3073  18.1096  21.7017  28.2493  28.2493
    35.8150  37.3725  46.4148  49.1332  49.1332  53.6193  54.4333

          k = 0.0000 0.0000 0.7300 (   576 PWs)   bands (ev):

    -3.0928   5.6130   7.9595   7.9595  18.0834  20.8964  29.1116  29.1116
    36.2425  37.6211  47.4801  48.8331  48.8331  55.2858  55.4376

          k =-0.6667 0.0000 0.7300 (   571 PWs)   bands (ev):

     0.2488   2.4807   3.9606   8.5784  20.1509  26.6900  27.5887  29.5205
    31.7468  38.4206  39.4687  48.3247  54.9050  55.1956  60.7219

     highest occupied, lowest unoccupied level (ev):    13.8192   18.0834

     Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_11/diam.save/

     electron-phonon of diamond on a coarse 333 grid                            

     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    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     convergence threshold     =      1.0E-20
     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   0.0000000 )
 
     No symmetry!

     G cutoff =  268.0326  (   1162 G-vectors)     FFT grid: ( 24, 24, 24)
     number of k points=     4

     PseudoPot. # 1 for C  read from file:
     /group2/jmlim/program/qe-dev-dvscf/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       :      6.17s CPU      6.67s 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
     AHC e-ph calculation done

     Calculation of q =    0.0000000  -0.6666667   0.6666667
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          91      91     30                 1161     1161     234
     Max          92      92     31                 1162     1162     238
     Sum         367     367    121                 4645     4645     941
 

     Title: 
     electron-phonon of diamond on a coarse 333 grid                            


     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=           15
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  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:
     /group2/jmlim/program/qe-dev-dvscf/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=     4
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000
        k(    2) = (   0.0000000  -0.6666667   0.6666667), wk =   0.0000000
        k(    3) = (   0.0000000   0.0000000   0.7300000), wk =   2.0000000
        k(    4) = (   0.0000000  -0.6666667   1.3966667), wk =   0.0000000

     Dense  grid:     4645 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       0.98 MB

     Estimated total dynamical RAM >       3.94 MB

     The potential is recalculated from file :
     /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_12/diam.save/charge-density

     Starting wfcs are   18 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 12.2

     total cpu time spent up to now is        1.6 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   561 PWs)   bands (ev):

    -8.0533  13.8192  13.8192  13.8192  19.5055  19.5055  19.5055  28.2514
    33.3673  41.0591  41.0591  41.7395  41.7395  41.7395  48.8957

          k = 0.0000-0.6667 0.6667 (   572 PWs)   bands (ev):

    -0.2973   2.8048   4.0671   8.9606  20.3022  27.0803  27.7713  29.4008
    30.9900  37.9671  39.1785  48.2045  54.4488  55.1207  60.5714

          k = 0.0000 0.0000 0.7300 (   576 PWs)   bands (ev):

    -3.0928   5.6130   7.9595   7.9595  18.0834  20.8964  29.1116  29.1116
    36.2425  37.6211  47.4801  48.8331  48.8331  55.2858  55.4376

          k = 0.0000-0.6667 1.3967 (   576 PWs)   bands (ev):

    -0.8646   3.1750   4.3124   9.1717  20.7219  26.3654  28.5232  29.0371
    30.7854  37.2583  39.3964  47.9360  53.7230  55.5549  60.1676

     highest occupied, lowest unoccupied level (ev):    13.8192   18.0834

     Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_12/diam.save/

     electron-phonon of diamond on a coarse 333 grid                            

     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    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     convergence threshold     =      1.0E-20
     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   0.6666667 )
 
     No symmetry!

     G cutoff =  268.0326  (   1162 G-vectors)     FFT grid: ( 24, 24, 24)
     number of k points=     4

     PseudoPot. # 1 for C  read from file:
     /group2/jmlim/program/qe-dev-dvscf/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       :      6.77s CPU      7.31s 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
     AHC e-ph calculation done

     Calculation of q =    0.0000000   0.0000000   0.6666667
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          91      91     30                 1161     1161     234
     Max          92      92     31                 1162     1162     238
     Sum         367     367    121                 4645     4645     941
 

     Title: 
     electron-phonon of diamond on a coarse 333 grid                            


     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=           15
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  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:
     /group2/jmlim/program/qe-dev-dvscf/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=     4
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000
        k(    2) = (   0.0000000   0.0000000   0.6666667), wk =   0.0000000
        k(    3) = (   0.0000000   0.0000000   0.7300000), wk =   2.0000000
        k(    4) = (   0.0000000   0.0000000   1.3966667), wk =   0.0000000

     Dense  grid:     4645 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       0.98 MB

     Estimated total dynamical RAM >       3.93 MB

     The potential is recalculated from file :
     /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_13/diam.save/charge-density

     Starting wfcs are   18 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 11.0

     total cpu time spent up to now is        1.7 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   561 PWs)   bands (ev):

    -8.0533  13.8192  13.8192  13.8192  19.5055  19.5055  19.5055  28.2514
    33.3673  41.0591  41.0591  41.7395  41.7395  41.7395  48.8957

          k = 0.0000 0.0000 0.6667 (   576 PWs)   bands (ev):

    -3.8953   6.7036   8.3073   8.3073  18.1096  21.7017  28.2493  28.2493
    35.8150  37.3725  46.4148  49.1332  49.1332  53.6193  54.4333

          k = 0.0000 0.0000 0.7300 (   576 PWs)   bands (ev):

    -3.0928   5.6130   7.9595   7.9595  18.0834  20.8964  29.1116  29.1116
    36.2425  37.6211  47.4801  48.8331  48.8331  55.2858  55.4376

          k = 0.0000 0.0000 1.3967 (   576 PWs)   bands (ev):

    -4.6330   7.7654   8.7229   8.7229  18.1855  22.6217  27.3177  27.3177
    35.3668  37.0280  45.4460  48.7158  48.7158  52.1173  54.4006

     highest occupied, lowest unoccupied level (ev):    13.8192   18.0834

     Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_13/diam.save/

     electron-phonon of diamond on a coarse 333 grid                            

     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    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     convergence threshold     =      1.0E-20
     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   0.6666667 )
 
     No symmetry!

     G cutoff =  268.0326  (   1162 G-vectors)     FFT grid: ( 24, 24, 24)
     number of k points=     4

     PseudoPot. # 1 for C  read from file:
     /group2/jmlim/program/qe-dev-dvscf/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       :      7.35s CPU      7.95s 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
     AHC e-ph calculation done

     Calculation of q =   -0.3333333   0.3333333   0.3333333
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          91      91     30                 1161     1161     216
     Max          93      93     31                 1162     1162     218
     Sum         367     367    121                 4645     4645     869
 

     Title: 
     electron-phonon of diamond on a coarse 333 grid                            


     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=           15
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  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:
     /group2/jmlim/program/qe-dev-dvscf/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=     4
                       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) = (   0.0000000   0.0000000   0.7300000), wk =   2.0000000
        k(    4) = (  -0.3333333   0.3333333   1.0633333), wk =   0.0000000

     Dense  grid:     4645 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       0.98 MB

     Estimated total dynamical RAM >       3.93 MB

     The potential is recalculated from file :
     /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_14/diam.save/charge-density

     Starting wfcs are   18 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 11.5

     total cpu time spent up to now is        1.9 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   561 PWs)   bands (ev):

    -8.0533  13.8192  13.8192  13.8192  19.5055  19.5055  19.5055  28.2514
    33.3673  41.0591  41.0591  41.7395  41.7395  41.7395  48.8957

          k =-0.3333 0.3333 0.3333 (   589 PWs)   bands (ev):

    -4.9272   4.2729  11.4198  11.4198  22.2558  22.2558  23.0190  29.4306
    35.0955  37.4899  37.4899  39.5387  53.8626  53.8626  58.3677

          k = 0.0000 0.0000 0.7300 (   576 PWs)   bands (ev):

    -3.0928   5.6130   7.9595   7.9595  18.0834  20.8964  29.1116  29.1116
    36.2425  37.6211  47.4801  48.8331  48.8331  55.2858  55.4376

          k =-0.3333 0.3333 1.0633 (   575 PWs)   bands (ev):

    -0.3166   2.3555   4.6017   8.9890  20.3326  26.9594  27.7913  29.0189
    31.3632  38.1404  39.1372  47.7059  54.7199  54.8749  59.7536

     highest occupied, lowest unoccupied level (ev):    13.8192   18.0834

     Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_14/diam.save/

     electron-phonon of diamond on a coarse 333 grid                            

     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    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     convergence threshold     =      1.0E-20
     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 =  268.0326  (   1162 G-vectors)     FFT grid: ( 24, 24, 24)
     number of k points=     4

     PseudoPot. # 1 for C  read from file:
     /group2/jmlim/program/qe-dev-dvscf/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       :      7.92s CPU      8.56s 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
     AHC e-ph calculation done

     Calculation of q =    0.3333333  -0.3333333   1.0000000
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          91      91     34                 1161     1161     259
     Max          92      92     35                 1162     1162     260
     Sum         367     367    139                 4645     4645    1037
 

     Title: 
     electron-phonon of diamond on a coarse 333 grid                            


     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=           15
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  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:
     /group2/jmlim/program/qe-dev-dvscf/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=     4
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000
        k(    2) = (   0.3333333  -0.3333333   1.0000000), wk =   0.0000000
        k(    3) = (   0.0000000   0.0000000   0.7300000), wk =   2.0000000
        k(    4) = (   0.3333333  -0.3333333   1.7300000), wk =   0.0000000

     Dense  grid:     4645 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       0.99 MB

     Estimated total dynamical RAM >       3.94 MB

     The potential is recalculated from file :
     /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_15/diam.save/charge-density

     Starting wfcs are   18 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 12.0

     total cpu time spent up to now is        2.0 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   561 PWs)   bands (ev):

    -8.0533  13.8192  13.8192  13.8192  19.5055  19.5055  19.5055  28.2514
    33.3673  41.0591  41.0591  41.7395  41.7395  41.7395  48.8957

          k = 0.3333-0.3333 1.0000 (   572 PWs)   bands (ev):

    -0.2973   2.8048   4.0671   8.9606  20.3022  27.0803  27.7713  29.4008
    30.9900  37.9671  39.1785  48.2045  54.4488  55.1207  60.5714

          k = 0.0000 0.0000 0.7300 (   576 PWs)   bands (ev):

    -3.0928   5.6130   7.9595   7.9595  18.0834  20.8964  29.1116  29.1116
    36.2425  37.6211  47.4801  48.8331  48.8331  55.2858  55.4376

          k = 0.3333-0.3333 1.7300 (   575 PWs)   bands (ev):

    -5.2776   4.9955  11.2207  11.7269  22.0002  22.4098  22.9702  29.2696
    35.0246  36.4657  37.8232  39.8422  54.2423  55.4121  56.6030

     highest occupied, lowest unoccupied level (ev):    13.8192   18.0834

     Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_15/diam.save/

     electron-phonon of diamond on a coarse 333 grid                            

     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    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     convergence threshold     =      1.0E-20
     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   1.0000000 )
 
     No symmetry!

     G cutoff =  268.0326  (   1162 G-vectors)     FFT grid: ( 24, 24, 24)
     number of k points=     4

     PseudoPot. # 1 for C  read from file:
     /group2/jmlim/program/qe-dev-dvscf/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       :      8.51s CPU      9.19s 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
     AHC e-ph calculation done

     Calculation of q =   -0.6666667  -0.6666667  -0.0000000
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          91      91     30                 1161     1161     216
     Max          93      93     31                 1162     1162     218
     Sum         367     367    121                 4645     4645     869
 

     Title: 
     electron-phonon of diamond on a coarse 333 grid                            


     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=           15
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  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:
     /group2/jmlim/program/qe-dev-dvscf/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=     4
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000
        k(    2) = (  -0.6666667  -0.6666667  -0.0000000), wk =   0.0000000
        k(    3) = (   0.0000000   0.0000000   0.7300000), wk =   2.0000000
        k(    4) = (  -0.6666667  -0.6666667   0.7300000), wk =   0.0000000

     Dense  grid:     4645 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       0.98 MB

     Estimated total dynamical RAM >       3.94 MB

     The potential is recalculated from file :
     /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_16/diam.save/charge-density

     Starting wfcs are   18 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 12.0

     total cpu time spent up to now is        2.2 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   561 PWs)   bands (ev):

    -8.0533  13.8192  13.8192  13.8192  19.5055  19.5055  19.5055  28.2514
    33.3673  41.0591  41.0591  41.7395  41.7395  41.7395  48.8957

          k =-0.6667-0.6667-0.0000 (   572 PWs)   bands (ev):

    -0.2973   2.8048   4.0671   8.9606  20.3022  27.0803  27.7713  29.4008
    30.9900  37.9671  39.1785  48.2045  54.4488  55.1207  60.5714

          k = 0.0000 0.0000 0.7300 (   576 PWs)   bands (ev):

    -3.0928   5.6130   7.9595   7.9595  18.0834  20.8964  29.1116  29.1116
    36.2425  37.6211  47.4801  48.8331  48.8331  55.2858  55.4376

          k =-0.6667-0.6667 0.7300 (   575 PWs)   bands (ev):

    -5.2776   4.9955  11.2207  11.7269  22.0002  22.4098  22.9702  29.2696
    35.0246  36.4657  37.8232  39.8422  54.2423  55.4121  56.6030

     highest occupied, lowest unoccupied level (ev):    13.8192   18.0834

     Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_16/diam.save/

     electron-phonon of diamond on a coarse 333 grid                            

     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    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     convergence threshold     =      1.0E-20
     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  -0.6666667  -0.0000000 )
 
     No symmetry!

     G cutoff =  268.0326  (   1162 G-vectors)     FFT grid: ( 24, 24, 24)
     number of k points=     4

     PseudoPot. # 1 for C  read from file:
     /group2/jmlim/program/qe-dev-dvscf/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       :      9.13s CPU      9.87s 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
     AHC e-ph calculation done

     Calculation of q =   -1.0000000  -0.3333333  -0.3333333
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          91      91     30                 1161     1161     216
     Max          93      93     31                 1162     1162     218
     Sum         367     367    121                 4645     4645     869
 

     Title: 
     electron-phonon of diamond on a coarse 333 grid                            


     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=           15
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  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:
     /group2/jmlim/program/qe-dev-dvscf/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=     4
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000
        k(    2) = (  -1.0000000  -0.3333333  -0.3333333), wk =   0.0000000
        k(    3) = (   0.0000000   0.0000000   0.7300000), wk =   2.0000000
        k(    4) = (  -1.0000000  -0.3333333   0.3966667), wk =   0.0000000

     Dense  grid:     4645 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       0.99 MB

     Estimated total dynamical RAM >       3.94 MB

     The potential is recalculated from file :
     /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_17/diam.save/charge-density

     Starting wfcs are   18 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 12.2

     total cpu time spent up to now is        2.3 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   561 PWs)   bands (ev):

    -8.0533  13.8192  13.8192  13.8192  19.5055  19.5055  19.5055  28.2514
    33.3673  41.0591  41.0591  41.7395  41.7395  41.7395  48.8957

          k =-1.0000-0.3333-0.3333 (   572 PWs)   bands (ev):

    -0.2973   2.8048   4.0671   8.9606  20.3022  27.0803  27.7713  29.4008
    30.9900  37.9671  39.1785  48.2045  54.4488  55.1207  60.5714

          k = 0.0000 0.0000 0.7300 (   576 PWs)   bands (ev):

    -3.0928   5.6130   7.9595   7.9595  18.0834  20.8964  29.1116  29.1116
    36.2425  37.6211  47.4801  48.8331  48.8331  55.2858  55.4376

          k =-1.0000-0.3333 0.3967 (   576 PWs)   bands (ev):

    -0.8646   3.1750   4.3124   9.1717  20.7219  26.3654  28.5232  29.0371
    30.7854  37.2583  39.3964  47.9360  53.7230  55.5549  60.1676

     highest occupied, lowest unoccupied level (ev):    13.8192   18.0834

     Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_17/diam.save/

     electron-phonon of diamond on a coarse 333 grid                            

     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    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     convergence threshold     =      1.0E-20
     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 = (  -1.0000000  -0.3333333  -0.3333333 )
 
     No symmetry!

     G cutoff =  268.0326  (   1162 G-vectors)     FFT grid: ( 24, 24, 24)
     number of k points=     4

     PseudoPot. # 1 for C  read from file:
     /group2/jmlim/program/qe-dev-dvscf/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       :      9.74s CPU     10.52s 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
     AHC e-ph calculation done

     Calculation of q =   -0.3333333  -1.0000000   0.3333333
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          91      91     30                 1161     1161     234
     Max          92      92     31                 1162     1162     238
     Sum         367     367    121                 4645     4645     941
 

     Title: 
     electron-phonon of diamond on a coarse 333 grid                            


     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=           15
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  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:
     /group2/jmlim/program/qe-dev-dvscf/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=     4
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000
        k(    2) = (  -0.3333333  -1.0000000   0.3333333), wk =   0.0000000
        k(    3) = (   0.0000000   0.0000000   0.7300000), wk =   2.0000000
        k(    4) = (  -0.3333333  -1.0000000   1.0633333), wk =   0.0000000

     Dense  grid:     4645 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       0.99 MB

     Estimated total dynamical RAM >       3.94 MB

     The potential is recalculated from file :
     /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_18/diam.save/charge-density

     Starting wfcs are   18 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 11.2

     total cpu time spent up to now is        2.5 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   561 PWs)   bands (ev):

    -8.0533  13.8192  13.8192  13.8192  19.5055  19.5055  19.5055  28.2514
    33.3673  41.0591  41.0591  41.7395  41.7395  41.7395  48.8957

          k =-0.3333-1.0000 0.3333 (   572 PWs)   bands (ev):

    -0.2973   2.8048   4.0671   8.9606  20.3022  27.0803  27.7713  29.4008
    30.9900  37.9671  39.1785  48.2045  54.4488  55.1207  60.5714

          k = 0.0000 0.0000 0.7300 (   576 PWs)   bands (ev):

    -3.0928   5.6130   7.9595   7.9595  18.0834  20.8964  29.1116  29.1116
    36.2425  37.6211  47.4801  48.8331  48.8331  55.2858  55.4376

          k =-0.3333-1.0000 1.0633 (   576 PWs)   bands (ev):

    -3.8594   6.6307   8.2008   8.3293  18.2749  21.8311  28.0941  28.2544
    35.8637  37.2777  45.9543  49.0501  49.3499  53.3157  54.4070

     highest occupied, lowest unoccupied level (ev):    13.8192   18.0834

     Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_18/diam.save/

     electron-phonon of diamond on a coarse 333 grid                            

     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    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     convergence threshold     =      1.0E-20
     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  -1.0000000   0.3333333 )
 
     No symmetry!

     G cutoff =  268.0326  (   1162 G-vectors)     FFT grid: ( 24, 24, 24)
     number of k points=     4

     PseudoPot. # 1 for C  read from file:
     /group2/jmlim/program/qe-dev-dvscf/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       :     10.35s CPU     11.18s 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
     AHC e-ph calculation done

     Calculation of q =    0.3333333   0.3333333  -0.3333333
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          91      91     27                 1161     1161     181
     Max          92      92     28                 1162     1162     182
     Sum         367     367    109                 4645     4645     725
 

     Title: 
     electron-phonon of diamond on a coarse 333 grid                            


     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=           15
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  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:
     /group2/jmlim/program/qe-dev-dvscf/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=     4
                       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) = (   0.0000000   0.0000000   0.7300000), wk =   2.0000000
        k(    4) = (   0.3333333   0.3333333   0.3966667), wk =   0.0000000

     Dense  grid:     4645 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       0.98 MB

     Estimated total dynamical RAM >       3.93 MB

     The potential is recalculated from file :
     /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_19/diam.save/charge-density

     Starting wfcs are   18 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 11.5

     total cpu time spent up to now is        2.6 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   561 PWs)   bands (ev):

    -8.0533  13.8192  13.8192  13.8192  19.5055  19.5055  19.5055  28.2514
    33.3673  41.0591  41.0591  41.7395  41.7395  41.7395  48.8957

          k = 0.3333 0.3333-0.3333 (   589 PWs)   bands (ev):

    -4.9272   4.2729  11.4198  11.4198  22.2558  22.2558  23.0190  29.4306
    35.0955  37.4899  37.4899  39.5387  53.8626  53.8626  58.3677

          k = 0.0000 0.0000 0.7300 (   576 PWs)   bands (ev):

    -3.0928   5.6130   7.9595   7.9595  18.0834  20.8964  29.1116  29.1116
    36.2425  37.6211  47.4801  48.8331  48.8331  55.2858  55.4376

          k = 0.3333 0.3333 0.3967 (   580 PWs)   bands (ev):

    -4.5065   3.6028  11.0859  11.3686  22.0964  22.5896  23.2088  29.4140
    35.1865  37.2277  38.5953  39.5860  52.3304  53.6124  58.4673

     highest occupied, lowest unoccupied level (ev):    13.8192   18.0834

     Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_19/diam.save/

     electron-phonon of diamond on a coarse 333 grid                            

     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    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     convergence threshold     =      1.0E-20
     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 =  268.0326  (   1162 G-vectors)     FFT grid: ( 24, 24, 24)
     number of k points=     4

     PseudoPot. # 1 for C  read from file:
     /group2/jmlim/program/qe-dev-dvscf/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       :     10.97s CPU     11.84s 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
     AHC e-ph calculation done

     Calculation of q =    0.0000000   0.6666667  -0.6666667
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          91      91     30                 1161     1161     205
     Max          92      92     31                 1162     1162     206
     Sum         367     367    121                 4645     4645     821
 

     Title: 
     electron-phonon of diamond on a coarse 333 grid                            


     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=           15
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  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:
     /group2/jmlim/program/qe-dev-dvscf/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=     4
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000
        k(    2) = (   0.0000000   0.6666667  -0.6666667), wk =   0.0000000
        k(    3) = (   0.0000000   0.0000000   0.7300000), wk =   2.0000000
        k(    4) = (   0.0000000   0.6666667   0.0633333), wk =   0.0000000

     Dense  grid:     4645 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       0.98 MB

     Estimated total dynamical RAM >       3.94 MB

     The potential is recalculated from file :
     /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_20/diam.save/charge-density

     Starting wfcs are   18 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 11.2

     total cpu time spent up to now is        2.8 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   561 PWs)   bands (ev):

    -8.0533  13.8192  13.8192  13.8192  19.5055  19.5055  19.5055  28.2514
    33.3673  41.0591  41.0591  41.7395  41.7395  41.7395  48.8957

          k = 0.0000 0.6667-0.6667 (   572 PWs)   bands (ev):

    -0.2973   2.8048   4.0671   8.9606  20.3022  27.0803  27.7713  29.4008
    30.9900  37.9671  39.1785  48.2045  54.4488  55.1207  60.5714

          k = 0.0000 0.0000 0.7300 (   576 PWs)   bands (ev):

    -3.0928   5.6130   7.9595   7.9595  18.0834  20.8964  29.1116  29.1116
    36.2425  37.6211  47.4801  48.8331  48.8331  55.2858  55.4376

          k = 0.0000 0.6667 0.0633 (   576 PWs)   bands (ev):

    -3.8594   6.6307   8.2008   8.3293  18.2749  21.8311  28.0941  28.2544
    35.8637  37.2777  45.9543  49.0501  49.3499  53.3157  54.4070

     highest occupied, lowest unoccupied level (ev):    13.8192   18.0834

     Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_20/diam.save/

     electron-phonon of diamond on a coarse 333 grid                            

     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    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     convergence threshold     =      1.0E-20
     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  -0.6666667 )
 
     No symmetry!

     G cutoff =  268.0326  (   1162 G-vectors)     FFT grid: ( 24, 24, 24)
     number of k points=     4

     PseudoPot. # 1 for C  read from file:
     /group2/jmlim/program/qe-dev-dvscf/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       :     11.53s CPU     12.46s 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
     AHC e-ph calculation done

     Calculation of q =    0.6666667   0.0000000   0.0000000
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          91      91     30                 1161     1161     216
     Max          93      93     31                 1162     1162     218
     Sum         367     367    121                 4645     4645     869
 

     Title: 
     electron-phonon of diamond on a coarse 333 grid                            


     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=           15
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  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:
     /group2/jmlim/program/qe-dev-dvscf/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=     4
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000
        k(    2) = (   0.6666667   0.0000000   0.0000000), wk =   0.0000000
        k(    3) = (   0.0000000   0.0000000   0.7300000), wk =   2.0000000
        k(    4) = (   0.6666667   0.0000000   0.7300000), wk =   0.0000000

     Dense  grid:     4645 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       0.98 MB

     Estimated total dynamical RAM >       3.93 MB

     The potential is recalculated from file :
     /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_21/diam.save/charge-density

     Starting wfcs are   18 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 11.2

     total cpu time spent up to now is        2.9 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   561 PWs)   bands (ev):

    -8.0533  13.8192  13.8192  13.8192  19.5055  19.5055  19.5055  28.2514
    33.3673  41.0591  41.0591  41.7395  41.7395  41.7395  48.8957

          k = 0.6667 0.0000 0.0000 (   576 PWs)   bands (ev):

    -3.8953   6.7036   8.3073   8.3073  18.1096  21.7017  28.2493  28.2493
    35.8150  37.3725  46.4148  49.1332  49.1332  53.6193  54.4333

          k = 0.0000 0.0000 0.7300 (   576 PWs)   bands (ev):

    -3.0928   5.6130   7.9595   7.9595  18.0834  20.8964  29.1116  29.1116
    36.2425  37.6211  47.4801  48.8331  48.8331  55.2858  55.4376

          k = 0.6667 0.0000 0.7300 (   571 PWs)   bands (ev):

     0.2488   2.4807   3.9606   8.5784  20.1509  26.6900  27.5887  29.5205
    31.7468  38.4206  39.4687  48.3247  54.9050  55.1956  60.7219

     highest occupied, lowest unoccupied level (ev):    13.8192   18.0834

     Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_21/diam.save/

     electron-phonon of diamond on a coarse 333 grid                            

     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    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     convergence threshold     =      1.0E-20
     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   0.0000000 )
 
     No symmetry!

     G cutoff =  268.0326  (   1162 G-vectors)     FFT grid: ( 24, 24, 24)
     number of k points=     4

     PseudoPot. # 1 for C  read from file:
     /group2/jmlim/program/qe-dev-dvscf/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       :     12.14s CPU     13.11s 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
     AHC e-ph calculation done

     Calculation of q =    0.6666667   0.6666667  -0.0000000
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          91      91     30                 1161     1161     216
     Max          93      93     31                 1162     1162     218
     Sum         367     367    121                 4645     4645     869
 

     Title: 
     electron-phonon of diamond on a coarse 333 grid                            


     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=           15
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  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:
     /group2/jmlim/program/qe-dev-dvscf/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=     4
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000
        k(    2) = (   0.6666667   0.6666667  -0.0000000), wk =   0.0000000
        k(    3) = (   0.0000000   0.0000000   0.7300000), wk =   2.0000000
        k(    4) = (   0.6666667   0.6666667   0.7300000), wk =   0.0000000

     Dense  grid:     4645 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       0.98 MB

     Estimated total dynamical RAM >       3.94 MB

     The potential is recalculated from file :
     /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_22/diam.save/charge-density

     Starting wfcs are   18 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 12.0

     total cpu time spent up to now is        3.1 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   561 PWs)   bands (ev):

    -8.0533  13.8192  13.8192  13.8192  19.5055  19.5055  19.5055  28.2514
    33.3673  41.0591  41.0591  41.7395  41.7395  41.7395  48.8957

          k = 0.6667 0.6667-0.0000 (   572 PWs)   bands (ev):

    -0.2973   2.8048   4.0671   8.9606  20.3022  27.0803  27.7713  29.4008
    30.9900  37.9671  39.1785  48.2045  54.4488  55.1207  60.5714

          k = 0.0000 0.0000 0.7300 (   576 PWs)   bands (ev):

    -3.0928   5.6130   7.9595   7.9595  18.0834  20.8964  29.1116  29.1116
    36.2425  37.6211  47.4801  48.8331  48.8331  55.2858  55.4376

          k = 0.6667 0.6667 0.7300 (   575 PWs)   bands (ev):

    -5.2776   4.9955  11.2207  11.7269  22.0002  22.4098  22.9702  29.2696
    35.0246  36.4657  37.8232  39.8422  54.2423  55.4121  56.6030

     highest occupied, lowest unoccupied level (ev):    13.8192   18.0834

     Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_22/diam.save/

     electron-phonon of diamond on a coarse 333 grid                            

     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    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     convergence threshold     =      1.0E-20
     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   0.6666667  -0.0000000 )
 
     No symmetry!

     G cutoff =  268.0326  (   1162 G-vectors)     FFT grid: ( 24, 24, 24)
     number of k points=     4

     PseudoPot. # 1 for C  read from file:
     /group2/jmlim/program/qe-dev-dvscf/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       :     12.73s CPU     13.75s 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
     AHC e-ph calculation done

     Calculation of q =    0.3333333   1.0000000  -0.3333333
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          91      91     30                 1161     1161     216
     Max          93      93     31                 1162     1162     218
     Sum         367     367    121                 4645     4645     869
 

     Title: 
     electron-phonon of diamond on a coarse 333 grid                            


     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=           15
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  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:
     /group2/jmlim/program/qe-dev-dvscf/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=     4
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000
        k(    2) = (   0.3333333   1.0000000  -0.3333333), wk =   0.0000000
        k(    3) = (   0.0000000   0.0000000   0.7300000), wk =   2.0000000
        k(    4) = (   0.3333333   1.0000000   0.3966667), wk =   0.0000000

     Dense  grid:     4645 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       0.99 MB

     Estimated total dynamical RAM >       3.94 MB

     The potential is recalculated from file :
     /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_23/diam.save/charge-density

     Starting wfcs are   18 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 12.2

     total cpu time spent up to now is        3.2 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   561 PWs)   bands (ev):

    -8.0533  13.8192  13.8192  13.8192  19.5055  19.5055  19.5055  28.2514
    33.3673  41.0591  41.0591  41.7395  41.7395  41.7395  48.8957

          k = 0.3333 1.0000-0.3333 (   572 PWs)   bands (ev):

    -0.2973   2.8048   4.0671   8.9606  20.3022  27.0803  27.7713  29.4008
    30.9900  37.9671  39.1785  48.2045  54.4488  55.1207  60.5714

          k = 0.0000 0.0000 0.7300 (   576 PWs)   bands (ev):

    -3.0928   5.6130   7.9595   7.9595  18.0834  20.8964  29.1116  29.1116
    36.2425  37.6211  47.4801  48.8331  48.8331  55.2858  55.4376

          k = 0.3333 1.0000 0.3967 (   576 PWs)   bands (ev):

    -0.8646   3.1750   4.3124   9.1717  20.7219  26.3654  28.5232  29.0371
    30.7854  37.2583  39.3964  47.9360  53.7230  55.5549  60.1676

     highest occupied, lowest unoccupied level (ev):    13.8192   18.0834

     Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_23/diam.save/

     electron-phonon of diamond on a coarse 333 grid                            

     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    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     convergence threshold     =      1.0E-20
     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   1.0000000  -0.3333333 )
 
     No symmetry!

     G cutoff =  268.0326  (   1162 G-vectors)     FFT grid: ( 24, 24, 24)
     number of k points=     4

     PseudoPot. # 1 for C  read from file:
     /group2/jmlim/program/qe-dev-dvscf/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       :     13.31s CPU     14.40s 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
     AHC e-ph calculation done

     Calculation of q =    1.0000000   0.3333333   0.3333333
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          91      91     30                 1161     1161     234
     Max          92      92     31                 1162     1162     238
     Sum         367     367    121                 4645     4645     941
 

     Title: 
     electron-phonon of diamond on a coarse 333 grid                            


     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=           15
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  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:
     /group2/jmlim/program/qe-dev-dvscf/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=     4
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000
        k(    2) = (   1.0000000   0.3333333   0.3333333), wk =   0.0000000
        k(    3) = (   0.0000000   0.0000000   0.7300000), wk =   2.0000000
        k(    4) = (   1.0000000   0.3333333   1.0633333), wk =   0.0000000

     Dense  grid:     4645 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       0.99 MB

     Estimated total dynamical RAM >       3.94 MB

     The potential is recalculated from file :
     /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_24/diam.save/charge-density

     Starting wfcs are   18 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 11.2

     total cpu time spent up to now is        3.4 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   561 PWs)   bands (ev):

    -8.0533  13.8192  13.8192  13.8192  19.5055  19.5055  19.5055  28.2514
    33.3673  41.0591  41.0591  41.7395  41.7395  41.7395  48.8957

          k = 1.0000 0.3333 0.3333 (   572 PWs)   bands (ev):

    -0.2973   2.8048   4.0671   8.9606  20.3022  27.0803  27.7713  29.4008
    30.9900  37.9671  39.1785  48.2045  54.4488  55.1207  60.5714

          k = 0.0000 0.0000 0.7300 (   576 PWs)   bands (ev):

    -3.0928   5.6130   7.9595   7.9595  18.0834  20.8964  29.1116  29.1116
    36.2425  37.6211  47.4801  48.8331  48.8331  55.2858  55.4376

          k = 1.0000 0.3333 1.0633 (   576 PWs)   bands (ev):

    -3.8594   6.6307   8.2008   8.3293  18.2749  21.8311  28.0941  28.2544
    35.8637  37.2777  45.9543  49.0501  49.3499  53.3157  54.4070

     highest occupied, lowest unoccupied level (ev):    13.8192   18.0834

     Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_24/diam.save/

     electron-phonon of diamond on a coarse 333 grid                            

     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    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     convergence threshold     =      1.0E-20
     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 = (   1.0000000   0.3333333   0.3333333 )
 
     No symmetry!

     G cutoff =  268.0326  (   1162 G-vectors)     FFT grid: ( 24, 24, 24)
     number of k points=     4

     PseudoPot. # 1 for C  read from file:
     /group2/jmlim/program/qe-dev-dvscf/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       :     13.91s CPU     15.05s 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
     AHC e-ph calculation done

     Calculation of q =    0.0000000   0.0000000  -0.6666667
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          91      91     27                 1161     1161     181
     Max          92      92     28                 1162     1162     182
     Sum         367     367    109                 4645     4645     725
 

     Title: 
     electron-phonon of diamond on a coarse 333 grid                            


     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=           15
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  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:
     /group2/jmlim/program/qe-dev-dvscf/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=     4
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000
        k(    2) = (   0.0000000   0.0000000  -0.6666667), wk =   0.0000000
        k(    3) = (   0.0000000   0.0000000   0.7300000), wk =   2.0000000
        k(    4) = (   0.0000000   0.0000000   0.0633333), wk =   0.0000000

     Dense  grid:     4645 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       0.98 MB

     Estimated total dynamical RAM >       3.93 MB

     The potential is recalculated from file :
     /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_25/diam.save/charge-density

     Starting wfcs are   18 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 10.2

     total cpu time spent up to now is        3.5 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   561 PWs)   bands (ev):

    -8.0533  13.8192  13.8192  13.8192  19.5055  19.5055  19.5055  28.2514
    33.3673  41.0591  41.0591  41.7395  41.7395  41.7395  48.8957

          k = 0.0000 0.0000-0.6667 (   576 PWs)   bands (ev):

    -3.8953   6.7036   8.3073   8.3073  18.1096  21.7017  28.2493  28.2493
    35.8150  37.3725  46.4148  49.1332  49.1332  53.6193  54.4333

          k = 0.0000 0.0000 0.7300 (   576 PWs)   bands (ev):

    -3.0928   5.6130   7.9595   7.9595  18.0834  20.8964  29.1116  29.1116
    36.2425  37.6211  47.4801  48.8331  48.8331  55.2858  55.4376

          k = 0.0000 0.0000 0.0633 (   553 PWs)   bands (ev):

    -8.0148  13.6565  13.6565  13.7323  19.4769  19.7010  19.7010  28.2697
    33.4334  39.4571  41.1075  41.8295  41.8295  43.2356  49.2440

     highest occupied, lowest unoccupied level (ev):    13.8192   18.0834

     Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_25/diam.save/

     electron-phonon of diamond on a coarse 333 grid                            

     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    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     convergence threshold     =      1.0E-20
     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  -0.6666667 )
 
     No symmetry!

     G cutoff =  268.0326  (   1162 G-vectors)     FFT grid: ( 24, 24, 24)
     number of k points=     4

     PseudoPot. # 1 for C  read from file:
     /group2/jmlim/program/qe-dev-dvscf/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       :     14.50s CPU     15.69s 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
     AHC e-ph calculation done

     Calculation of q =   -0.3333333   0.3333333  -1.0000000
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          91      91     30                 1161     1161     216
     Max          93      93     31                 1162     1162     218
     Sum         367     367    121                 4645     4645     869
 

     Title: 
     electron-phonon of diamond on a coarse 333 grid                            


     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=           15
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  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:
     /group2/jmlim/program/qe-dev-dvscf/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=     4
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000
        k(    2) = (  -0.3333333   0.3333333  -1.0000000), wk =   0.0000000
        k(    3) = (   0.0000000   0.0000000   0.7300000), wk =   2.0000000
        k(    4) = (  -0.3333333   0.3333333  -0.2700000), wk =   0.0000000

     Dense  grid:     4645 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       0.99 MB

     Estimated total dynamical RAM >       3.94 MB

     The potential is recalculated from file :
     /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_26/diam.save/charge-density

     Starting wfcs are   18 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 12.0

     total cpu time spent up to now is        3.7 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   561 PWs)   bands (ev):

    -8.0533  13.8192  13.8192  13.8192  19.5055  19.5055  19.5055  28.2514
    33.3673  41.0591  41.0591  41.7395  41.7395  41.7395  48.8957

          k =-0.3333 0.3333-1.0000 (   572 PWs)   bands (ev):

    -0.2973   2.8048   4.0671   8.9606  20.3022  27.0803  27.7713  29.4008
    30.9900  37.9671  39.1785  48.2045  54.4488  55.1207  60.5714

          k = 0.0000 0.0000 0.7300 (   576 PWs)   bands (ev):

    -3.0928   5.6130   7.9595   7.9595  18.0834  20.8964  29.1116  29.1116
    36.2425  37.6211  47.4801  48.8331  48.8331  55.2858  55.4376

          k =-0.3333 0.3333-0.2700 (   575 PWs)   bands (ev):

    -5.2776   4.9955  11.2207  11.7269  22.0002  22.4098  22.9702  29.2696
    35.0246  36.4657  37.8232  39.8422  54.2423  55.4121  56.6030

     highest occupied, lowest unoccupied level (ev):    13.8192   18.0834

     Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_26/diam.save/

     electron-phonon of diamond on a coarse 333 grid                            

     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    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     convergence threshold     =      1.0E-20
     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  -1.0000000 )
 
     No symmetry!

     G cutoff =  268.0326  (   1162 G-vectors)     FFT grid: ( 24, 24, 24)
     number of k points=     4

     PseudoPot. # 1 for C  read from file:
     /group2/jmlim/program/qe-dev-dvscf/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       :     15.04s CPU     16.27s 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
     AHC e-ph calculation done

     Calculation of q =    0.3333333  -0.3333333  -0.3333333
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          91      91     27                 1161     1161     181
     Max          92      92     28                 1162     1162     182
     Sum         367     367    109                 4645     4645     725
 

     Title: 
     electron-phonon of diamond on a coarse 333 grid                            


     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=           15
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  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:
     /group2/jmlim/program/qe-dev-dvscf/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=     4
                       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) = (   0.0000000   0.0000000   0.7300000), wk =   2.0000000
        k(    4) = (   0.3333333  -0.3333333   0.3966667), wk =   0.0000000

     Dense  grid:     4645 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       0.98 MB

     Estimated total dynamical RAM >       3.93 MB

     The potential is recalculated from file :
     /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_27/diam.save/charge-density

     Starting wfcs are   18 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 11.5

     total cpu time spent up to now is        3.8 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   561 PWs)   bands (ev):

    -8.0533  13.8192  13.8192  13.8192  19.5055  19.5055  19.5055  28.2514
    33.3673  41.0591  41.0591  41.7395  41.7395  41.7395  48.8957

          k = 0.3333-0.3333-0.3333 (   589 PWs)   bands (ev):

    -4.9272   4.2729  11.4198  11.4198  22.2558  22.2558  23.0190  29.4306
    35.0955  37.4899  37.4899  39.5387  53.8626  53.8626  58.3677

          k = 0.0000 0.0000 0.7300 (   576 PWs)   bands (ev):

    -3.0928   5.6130   7.9595   7.9595  18.0834  20.8964  29.1116  29.1116
    36.2425  37.6211  47.4801  48.8331  48.8331  55.2858  55.4376

          k = 0.3333-0.3333 0.3967 (   580 PWs)   bands (ev):

    -4.5065   3.6028  11.0859  11.3686  22.0964  22.5896  23.2088  29.4140
    35.1865  37.2277  38.5953  39.5860  52.3304  53.6124  58.4673

     highest occupied, lowest unoccupied level (ev):    13.8192   18.0834

     Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_27/diam.save/

     electron-phonon of diamond on a coarse 333 grid                            

     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    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     convergence threshold     =      1.0E-20
     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 =  268.0326  (   1162 G-vectors)     FFT grid: ( 24, 24, 24)
     number of k points=     4

     PseudoPot. # 1 for C  read from file:
     /group2/jmlim/program/qe-dev-dvscf/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       :     15.63s CPU     16.91s 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
     AHC e-ph calculation done
 
     init_run     :      0.28s CPU      0.28s WALL (      26 calls)
     electrons    :      3.24s CPU      3.36s WALL (      26 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (      26 calls)
     potinit      :      0.02s CPU      0.02s WALL (      26 calls)
     hinit0       :      0.22s CPU      0.22s WALL (      26 calls)

     Called by electrons:
     c_bands      :      3.24s CPU      3.36s WALL (      26 calls)
     v_of_rho     :      0.01s CPU      0.01s WALL (      27 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.02s WALL (     536 calls)
     cegterg      :      2.93s CPU      3.04s WALL (     104 calls)

     Called by *egterg:
     cdiaghg      :      0.85s CPU      0.88s WALL (    1305 calls)
     h_psi        :     10.96s CPU     11.78s WALL (   10689 calls)
     g_psi        :      0.04s CPU      0.03s WALL (    1201 calls)

     Called by h_psi:
     h_psi:calbec :      0.29s CPU      0.31s WALL (   10689 calls)
     vloc_psi     :     10.46s CPU     11.20s WALL (   10689 calls)
     add_vuspsi   :      0.14s CPU      0.16s WALL (   10689 calls)

     General routines
     calbec       :      0.46s CPU      0.46s WALL (   20131 calls)
     fft          :      0.06s CPU      0.07s WALL (     567 calls)
     ffts         :      0.04s CPU      0.05s WALL (     324 calls)
     fftw         :     10.46s CPU     11.19s WALL (  184454 calls)
     davcio       :      0.13s CPU      0.40s WALL (    6518 calls)
 
     Parallel routines
     fft_scatt_xy :      0.98s CPU      1.23s WALL (  185345 calls)
     fft_scatt_yz :      3.12s CPU      2.76s WALL (  185345 calls)
 
     PHONON       :     16.05s CPU     17.38s WALL

     INITIALIZATION: 
     phq_setup    :      0.15s CPU      0.16s WALL (      27 calls)
     phq_init     :      0.15s CPU      0.15s WALL (      27 calls)
 
     phq_init     :      0.15s CPU      0.15s WALL (      27 calls)
     init_vloc    :      0.01s CPU      0.01s WALL (      27 calls)
     init_us_1    :      0.08s CPU      0.08s WALL (      27 calls)
 
 
 
 
     dvqpsi_us    :      0.68s CPU      0.74s WALL (     324 calls)
     ortho        :      0.03s CPU      0.03s WALL (     378 calls)
     cgsolve      :     10.02s CPU     10.72s WALL (     324 calls)
 
     dvqpsi_us    :      0.68s CPU      0.74s WALL (     324 calls)
     dvqpsi_us_on :      0.02s CPU      0.02s WALL (     324 calls)
 
     cgsolve      :     10.02s CPU     10.72s WALL (     324 calls)
     ch_psi       :      9.73s CPU     10.48s WALL (    9226 calls)
 
     ch_psi       :      9.73s CPU     10.48s WALL (    9226 calls)
     h_psi        :     10.96s CPU     11.78s WALL (   10689 calls)
     last         :      0.67s CPU      0.70s WALL (    9226 calls)
 
     h_psi        :     10.96s CPU     11.78s WALL (   10689 calls)
     add_vuspsi   :      0.14s CPU      0.16s WALL (   10689 calls)
 
 
 
      Electron-phonon coupling
     elphon       :      1.52s CPU      1.89s WALL (      27 calls)
     elphel       :      1.04s CPU      1.14s WALL (     162 calls)
 
      Fourier interpolation of dVscf
     dvscf_r2q    :      0.48s CPU      0.75s WALL (      27 calls)
     dvscf_davcio :      0.12s CPU      0.38s WALL (    4374 calls)
     dvscf_scatgr :      0.25s CPU      0.25s WALL (    4374 calls)
     dvscf_bare   :      0.02s CPU      0.03s WALL (      27 calls)
 
      El-ph coupling for electron self-energy
     ahc_elph     :     10.20s CPU     10.92s WALL (      27 calls)
     ahc_upfan    :     10.15s CPU     10.85s WALL (      54 calls)
     ahc_dw       :      0.00s CPU      0.00s WALL (       2 calls)
     ahc_gkk      :      0.01s CPU      0.01s WALL (      54 calls)
     ahc_gauge    :      0.04s CPU      0.04s WALL (      54 calls)
 
      General routines
     calbec       :      0.46s CPU      0.46s WALL (   20131 calls)
     fft          :      0.06s CPU      0.07s WALL (     567 calls)
     ffts         :      0.04s CPU      0.05s WALL (     324 calls)
     fftw         :     10.46s CPU     11.19s WALL (  184454 calls)
     davcio       :      0.13s CPU      0.40s WALL (    6518 calls)
 
 
     PHONON       :     16.05s CPU     17.38s WALL

 
   This run was terminated on:  17:37:51  14Apr2020            

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