[Pw_forum] Kubo-Greenwood with Quantum Espresso

[Lazaro Calderin]

Hi Carlos,

I am finishing up a Kubo Greenwood post-processing code for QE using PAWs.
So, it you can wait a few days, we can supply the code and you can use it
and help us testing it as well.

Thanks,
Lazaro

Lazaro Calderin
===========
Quantum Theory Project
Department of Physics
University of Florida


On Tue, Nov 1, 2016 at 3:22 PM, Taylor, Decarlos E CIV USARMY RDECOM ARL
(US) <decarlos.e.taylor.civ at mail.mil> wrote:

> Hi,
>
> I'm trying (first attempt) to compute some electrical conductivities of a
> few materials and have found a few codes that work with Quantum Espresso
> (BoltzTrap for example).  I would also like to implement the Kubo-Greenwood
> expression, using the bands and momentum matrix elements provided by
> Quantum
> Espresso.  However, when I use bands.x (and the keyword "lp=.true." to
> compute the momentum elements) only the matrix elements between the
> conduction and valence bands are provided as output (e.g. <valence | p |
> conduction >).  The <valence|p|valence> elements are not computed.  Are
> these terms not required for the KG formula for electrical conductivity or
> is there a way to get Quantum Espresso to compute them?  I've looked at the
> write_p_avg.f90 subroutine in the /PP/src directory, where these elements
> are computed, and "could" change the loop indices to include all orbitals
> instead of just the valence/conduction bands as currently written.  But I'm
> sure that would require adjustments to other parts of the code so I'm
> hesitant to try that.
>
>
> Thanks for any input,
> Carlos
>
>
> DeCarlos E. Taylor, PhD
> Research Chemist - Multiscale Modeling
> Aberdeen Proving Ground, MD  21005-5069
> Phone: 410-306-0853
> Fax: 410-306-1909
> decarlos.e.taylor.civ at mail.mil
>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20161101/039ece6c/attachment.html>