[Pw_forum] electronic velocities

[Alaska Subedi]

On Sat, Jun 18, 2016 at 4:39 PM, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
> Remember that the phases of wavefunctions computed at different
> k-vectors are uncorrelated and thus arbitrary

I think this should not matter when calculating the velocities because
the phases would cancel as there is only one wavefunction involved
(<psi_nk|v|psi_nk>).

Alaska

>
> 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
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