The BoltzTraP code could be useful... With it you can fit the bands with plane waves and calculate dE/dk easily.
Thomas Brumme ________________________________________ Von: [email protected] [[email protected]]" im Auftrag von "Alaska Subedi [[email protected]] 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" <[email protected]<mailto:[email protected]>> 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 > > <[email protected]<mailto:[email protected]>> 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 > >> <[email protected]<mailto:[email protected]>> 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 > > _______________________________________________ > > Pw_forum mailing list > > [email protected]<mailto:[email protected]> > > http://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > [email protected]<mailto:[email protected]> > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
