[Pw_forum] 3 questions about elph file of Calculation of electron-phonon interaction coefficients

[Liu Lei]

Dear PWscf developers and users,

 

I just did calculation of electron-phonon interaction coefficients on
MgB2 using GGA.

 

I am very confused about the output elph file I got, could you please
help me about that?

 

1st question, which Gaussian Broadening value should be right?

2nd question, what gamma values stand for?

3rd question, why gamma value corresponding to the biggest two lambda(
7)&(8) got gamma=********** GHz?

 

Thanks a lot and best regards,

 

LIU, LEI

 

 

The below is part of the output elph file at gamma point I got: 

 

     Atomic displacements:

     There are   6 irreducible representations

 

     Representation     1      2 modes - To be done

 

     Representation     2      1 modes - To be done

 

     Representation     3      1 modes - To be done

 

     Representation     4      1 modes - To be done

 

     Representation     5      2 modes - To be done

 

     Representation     6      2 modes - To be done

     PHONON       :  1m30.44s CPU time

 

     electron-phonon interaction  ...

 

     Gaussian Broadening:   0.010 Ry, ngauss=   1

     DOS =  5.198430 states/spin/Ry/Unit Cell at Ef=  8.662562 eV

     double delta at Ef =693.041579

     lambda( 1)= -0.000133   gamma= -0.003329 GHz

     lambda( 2)= -0.000133   gamma= -0.003329 GHz

     lambda( 3)=  0.000000   gamma=  0.000000 GHz

     lambda( 4)= -0.000739   gamma= -0.370550 GHz

     lambda( 5)= -0.000739   gamma= -0.370550 GHz

     lambda( 6)=  0.000000   gamma=  0.000000 GHz

     lambda( 7)=  5.420169   gamma=********** GHz

     lambda( 8)=  5.420169   gamma=********** GHz

     lambda( 9)=  0.000811   gamma=  1.719525 GHz

     Gaussian Broadening:   0.020 Ry, ngauss=   1

     DOS =  4.897174 states/spin/Ry/Unit Cell at Ef=  8.654971 eV

     double delta at Ef =364.930422

     lambda( 1)=  0.000579   gamma=  0.013666 GHz

     lambda( 2)=  0.000579   gamma=  0.013666 GHz

     lambda( 3)=  0.000000   gamma=  0.000000 GHz

     lambda( 4)=  0.004037   gamma=  1.906981 GHz

     lambda( 5)=  0.004037   gamma=  1.906981 GHz

     lambda( 6)=  0.000000   gamma=  0.000000 GHz

     lambda( 7)=  3.742847   gamma=********** GHz

     lambda( 8)=  3.742847   gamma=********** GHz

     lambda( 9)=  0.000427   gamma=  0.851899 GHz

                                    ......

     Gaussian Broadening:   0.100 Ry, ngauss=   1

     DOS =  4.261566 states/spin/Ry/Unit Cell at Ef=  8.675412 eV

     double delta at Ef = 75.872648

     lambda( 1)= -0.012885   gamma= -0.264534 GHz

     lambda( 2)= -0.012885   gamma= -0.264534 GHz

     lambda( 3)=  0.002440   gamma=  0.121909 GHz

     lambda( 4)=  0.003925   gamma=  1.613456 GHz

     lambda( 5)=  0.003925   gamma=  1.613456 GHz

     lambda( 6)= -0.000183   gamma= -0.112090 GHz

     lambda( 7)=  1.048348   gamma=********** GHz

     lambda( 8)=  1.048348   gamma=********** GHz

     lambda( 9)=  0.000068   gamma=  0.117765 GHz

 

 

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