[Wien] How to approximate the <I^2> value from wien2K

[Gavin Abo]

As far as I know, WIEN2k still does not include a package to calculate 
<I^2> [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14478.html 
].

For WIEN2k calculations, I have seen <I^2> calculated with the 
Gaspari-Gyorffy formula [ https://doi.org/10.1016/j.jallcom.2017.09.299 ].

"We thank W. E. Pickett for sharing the RMTA code with us" [ 
https://doi.org/10.1103/PhysRevB.74.184519 ]

However, I haven't seen Pickett's [ 
http://physics.ucdavis.edu/people/faculty/warren-pickett ] RMTA code 
available to the general public.

As I recall, the calculation might require that you modify yourself 
atpar.f [ 
http://wien.zeus.theochem.tuwien.ac.narkive.com/ffod74Mc/calculation-of-electron-phonon-coupling-constant 
].

On 2/27/2018 3:54 AM, pachineela rambabu wrote:
> Dear Wien2k, the electron-phonon coupling can be calculated by using 
> the formula
>
> *Lambda=(Eta)/(m<w^2>)*, Here Eta is Hopefield parameter and can be 
> written as
>
> *Eta= N(Ef)*<I^2>*, Here N(Ef) is total density of states and <I^2> is 
> the square of electron-phonon matrix element over fermi surface.
>
> By using some approximations <w^2> can be written as 0.5*(Theta D^2), 
> here Theta D is Debye temperature. And m is average atomic mass
> So the final formula will become as
>
> *Lambda=(N(Ef)*<I^2>)/(m*0.5*Theta D^2).*
>
> Here i am facing the problem how to approximate the <I^2> value from 
> wien2K band structure calculations.
>
> Please suggest a solution.
>
>
> -- 
> *P. Rambabu*
> PhD Scholor
> Physics, IIT Hyderabad
> Mobile: 9074508220.
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