[Pw_forum] Re: whether PWSCF can calculte the transport spectral

[Steven Dixon]

Dear Gosia:
Thank you for your reply.
I know that group velocity can be calculated from the
derivative of the
band energy respect to kx, ky, kz. Then the efficiency
factor can be
calculated, then a2F. I have read some codes about
calculation of the
spectral function. But  I still don't know how to
calculate the efficiency
properly and add it to the transport spectral
function. Can you help me
to modify that codes, and sent it to me?

Another question: If the structure is anisotropy.
Whether the electrical
conductivity tensor can be calculate use this
theory/PWcodes?

Thanks in advance and best wishes

Steven Dixon

> > Dear all:
> > I am a new user of PWSCF. I write my questions as
> follows:
> > In the PHYSICAL REVIEW B, VOLUME 57, NUMBER 18 
> 11276, it introduce the
> > electron-phonon intreaction spectral function of
> superconductor and the transport
> > spectral function, and it said the
> efficiency factor is the only difference
> between
> > these two functions. I know that PWSCF can
> calculte the electron-phonon intreaction
> > spectral function, I want to know whether PWSCF
> can calculte the transport
> > spectral function.
> >
> > Steven Dixon
> >
> 
>    No pwscf does not compute transport a2F. In order
> to do this you may
> compare equations 4,5, 8 and 9 from the paper you
> cite. Then you can modify
> the code in file PH/elphon.f90, subroutine elphsum.
> You grep on "la2F" and you go to the place where the
> phonon
> linewidth "gamma" is calculated (around line 600).
> Gamma is given as a function of the mode "nu" and
> the broadening "isig".
> 
> Since the efficiency factor depends both on mode and
> on k-point,
> you have to start your changes where gamma depends
> on k, in objects: gf, ctemp, noint, g3.
> 
> Do you use option la2F=.true., or you do it in older
> fashion?
> 
> Please let me know whether you see what needs to be
> done.
> If not I will change this part.
> 
>   Have fun,
>    Gosia

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