[QE-users] Too few bands

[Nicola Marzari]

On 22/03/2024 13:05, aleksandr.doma--- via users wrote:
> 1) Is it acceptable to use SSSP library of pseudopotentials:
> 
> Materials Cloud 
> <https://www.materialscloud.org/discover/sssp/table/efficiency>
> 
>     Materials Cloud
> 
> Materials Cloud is built to enable the seamless sharing and 
> dissemination of resources in computational mate...
> 
> <https://www.materialscloud.org/discover/sssp/table/efficiency>
> 
> with a minimum cutoff energy (which is indicated in the header of the 
> pseudopotential file)?

Dear Aleksandr,


I can answer this - indeed the latest version of the PBE SSSP library 
(1.3) has been carefully verified (see this Nature Review Physics that 
came out a couple of months ago: 
https://www.nature.com/articles/s42254-023-00655-3). You can use the 
efficiency one as a default, then double check on some test case with 
the precision library if you want to be safe.

Although not tested, there is a PBEsol version also, that would be good 
to use if you deal with solids.

			nicola

-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, SNSF
Head, Laboratory for Materials Simulations, Paul Scherrer Institut
Contact info and websites at http://theossrv1.epfl.ch/Main/Contact