[Q-e-developers] SCAN functional

[Nicola Marzari]

Dear Derek,


I also saw this abstract the APS (I didn't manage to attend):
http://meetings.aps.org/Meeting/MAR17/Session/P1.3

Having SCAN in QE would be great - maybe (rather than doing an
independent development) you could contact Roberto or Annabella
(here in CC) to see what are their plans.

Of course, it's not only a matter of implementing it in CP
(or, ideally, in PW) - the old mantra was that pseudopotentials
would need to be consistently generated with the same functional -
but maybe in these days we are more modern.

			nicola



On 23/03/2017 00:28, Vigil-Fowler, Derek wrote:
> Hi QE developers,
>         My name is Derek Vigil-Fowler and I am a Director's Postdoctoral Fellow at NREL in the US.
>
>         I am intersted in using the SCAN functional and saw some activity in this forum back in October, but there was no resolution. Paolo said something about hearing second hand about an implementation in CP and someone else told me that Roberto Car's group had an implementation, but I don't see anything in CP other than TPSS. I thought I'd check back in on this since a decent amount of time has elapsed. If you could let me know if there's an implementation somewhere in QE community, that would be much appreciated. If not, I'll plow ahead with an implementation.
>
>         Thanks for your time and attention.
>
> -Derek
>
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-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project