[Pw_forum] electronic velocities

[Paolo Giannozzi]

Remember that the phases of wavefunctions computed at different
k-vectors are uncorrelated and thus arbitrary

Paolo

On Fri, Jun 17, 2016 at 11:25 PM, Alaska Subedi <asubedi at gmail.com> wrote:
> 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> 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> 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>
>> >> 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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>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222