On Sat, Jun 18, 2016 at 4:39 PM, Paolo Giannozzi <[email protected]> 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 <[email protected]> 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" <[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]> 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]> >>> >> 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] >>> > http://pwscf.org/mailman/listinfo/pw_forum >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > 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 > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
