[Q-e-developers] SCAN functional

[Paolo Giannozzi]

Davide, it's not that simple. Meta-GGA suffers from numerical
instabilities. Until we figure out how to cope with it, meta-GGA in QE
will be almost unusable. The support of libxc in QE is limited and
hard to use. A better support would need a refactoring of the entire
XC machinery (which would be good anyway).

I am personally interested in settling these issues once and for all
but it takes time and effort.

Paolo

On Thu, Mar 23, 2017 at 11:20 AM, Davide Ceresoli
<davide.ceresoli at cnr.it> wrote:
> Hi all,
>      if I may add my 2cents, the SCAN functional is implemented in LibXC.
> QE already uses LibXC to provide TPSS and TB09. No need to reinvent
> the wheel. I'd like to point out, on passing, that meta-GGA support
> in QE, somehow degraded with time. It should be revamped.
>
> Best wishes,
>      Davide
>
>
>
> On 03/23/2017 12:28 AM, 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
>>
>> _______________________________________________
>> Q-e-developers mailing list
>> Q-e-developers at qe-forge.org
>> http://qe-forge.org/mailman/listinfo/q-e-developers
>>
> _______________________________________________
> Q-e-developers mailing list
> Q-e-developers at qe-forge.org
> http://qe-forge.org/mailman/listinfo/q-e-developers



-- 
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