[Wien] Reg: Calculation of McMillan-Hopfield parameter

[Peter Blaha]

wien2k has no module to calculate directly the electron-phonon matrix 
elements and average them over the FS.
You have to use the RMTA.
And also for the RMTA there is no "package", you need to know how you 
calculate it based on some output of wien2k.

But since I do not remember what exactly is needed, you have to find 
that out yourself (and eventually I can help you to locate certain 
quantitites, but I'll not do it myself).


On 06/22/2016 03:41 PM, Peram sreenivasa reddy wrote:
> Dear Blaha sir,
>
> Thank you very much for your replay.
>
> Here the problem comes in the calculation of <I^2>, square of the
> electron-phonon matrix averaged over the Fermi surface. Here my
> questions are:
>
> 1. To get alone <I^2> value do we need to use the rigid muffin-tin
> approximation(RMTA)?
> 2. Is there any package or code available which can be used the WIEN2k
> files as input files?
>
>
> Thanking you.
>
>
> On Wed, Jun 22, 2016 at 6:39 PM, Peter Blaha
> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>
>     No, it is not "printed".
>
>     But all the required quantities can be derived from a band structure
>     calculation and the rigid-muffin-tin approx.
>
>     On 06/22/2016 05:53 AM, Peram sreenivasa reddy wrote:
>
>         Dear WIEN2k,
>
>         Is it possible to calculate McMillan-Hopfield parameter directly
>         with
>         WIEN2k, which is used to calculate electron-phonon coupling  of a
>         particular superconducting material as given in PHYSICAL REVIEW
>         B 74,
>         184519 (2006).
>
>         I searched in the user guide. But there is no use.
>
>         Thanking you ..
>
>
>
>
>         --
>         /P.V.SREENIVASA REDDY/
>         /Research Scholar
>         Department of Physics/
>         /Indian Institute of Technology/
>         /Hyderabad/
>
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>     --
>
>                                            P.Blaha
>     --------------------------------------------------------------------------
>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>     Phone: +43-1-58801-165300 <tel:%2B43-1-58801-165300>
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> --
> /P.V.SREENIVASA REDDY/
> /Research Scholar
> Department of Physics /
> /Indian Institute of Technology/
> /Hyderabad/
>
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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