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
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