Dear Michal,
I'm not aware of any other SCAN PPs, but I haven't searched further since
the ones in the link were enough for my needs.
Giovani Rech,
Universidade de Caxias do Sul
On Thu, Jun 6, 2019 at 4:02 PM Michal Krompiec
wrote:
> Dear Giovani,
> That is a great find. Are there any other
Dear Giovani,
That is a great find. Are there any other SCAN (or TPSS, or M06l)
pseudopotentials available? Especially for transition metals...
Best,
Michal Krompiec
Merck KGaA
On Thu, 6 Jun 2019 at 19:41, Giovani Rech wrote:
> Hello all,
>
> I just wanted to give you an update on this matter
Hello all,
I just wanted to give you an update on this matter in case anyone stumble
upon the same issue in the future.
The problem with the calculation using the SCAN+rVV10 functional was in the
pseudo-potential that I was using. Previously I was using a PP built using
PBE. When I changed to a
Hi,
I meant, including stress. But if it is as slow as EXX I wonder if it is
worthwhile...
JC
El 06/06/2019 a las 18:02, Giuseppe Mattioli escribió:
Dear José
I do not know about rvv10, but spin-polarized SCAN (and at least plus
dft-d2 for sure) is implemented in pw.x AFAIK. In my tests
Dear José
I do not know about rvv10, but spin-polarized SCAN (and at least plus
dft-d2 for sure) is implemented in pw.x AFAIK. In my tests it was
quite stable but as slow as EXX, anyway...
HTH
Giuseppe
José Carlos Conesa ha scritto:
Hi,
Are there plans to implement in qe any meta-GGA
