[Pw_forum] electronic velocities

[Brumme, Thomas]

The BoltzTraP code could be useful... With it you can fit the bands with plane waves and calculate dE/dk easily. 

Thomas Brumme
________________________________________
Von: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org]" im Auftrag von "Alaska Subedi [asubedi at gmail.com]
Gesendet: Freitag, 17. Juni 2016 23:25
An: PWSCF Forum
Betreff: Re: [Pw_forum] electronic velocities

Dear Nicola,

I was thinking of a way that does not involve wannierization at the moment (although it would eventually lead to it...).

I just found out that bands.x calculates similar matrix element between the valence and conduction bands. I will utilize subroutines from that code.

Best,
Alaska

On Jun 17, 2016 10:19 PM, "Marzari Nicola" <nicola.marzari at epfl.ch<mailto:nicola.marzari at epfl.ch>> wrote:
>
> Sure - Wannier90, EPW, etc...
>
> Sent from a tiny keyboard... Contact info:
> http://theossrv1.epfl.ch/Main/Contact
>
> > On 17 Jun 2016, at 18:27, Alaska Subedi <asubedi at gmail.com<mailto:asubedi at gmail.com>> wrote:
> >
> > I'm interested in the electronic velocities because I want to
> > calculate the (anisotropic) transport Eliashberg functions. If anyone
> > has done such calculations using QE, I would appreciate references to
> > such work.
> >
> > Thanks,
> > Alaska
> >
> >
> >
> >> On Fri, Jun 17, 2016 at 8:22 PM, Alaska Subedi <asubedi at gmail.com<mailto:asubedi at gmail.com>> wrote:
> >> Hi all,
> >>
> >> Is there a tool to calculate the electronic velocities [v = (dE/dkx,
> >> dE/dky, dE/kz), where E is the energy]?
> >>
> >> Thanks,
> >> Alaska
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