What is meant by the terms n dn s sl in the pseudopotential file

[Muhammad Wajdan]

What is meant by the terms n dn s sl in the pseudopotential file

[Paul R. C. Kent]

To ensure we are on the same page, please post a link to the pseudopotential file you are referring to or paste the relevant sections of it. Thanks, Paul

[Muhammad Wajdan]

i want to know the purpose of these 

[Paul R. C. Kent]

Thanks for the info. These files are not from “our” pseudopotentiallibrary.org , instead from one of the DFT pseudopotential databases. They are not suitable for QMC. That said I’ll take a guess at answering since the nomenclature is somewhat standard. e.g. This should be an ultra soft pseudopotential generated with the RRKJ formalism and PBE functional. Presumably this is from pslibrary 1.0, but I could not find the exact file online just now. The n in dn indicates the presence of a non-linear core correction. The d would usually indicate that the d electrons are included in the valence, for increased accuracy at the expense of greater computational cost. The valence configuration will be indicated in the header of the file. If things are not clear at that point, please check with the originator of the file since ultimately the file names are arbitrary. Good luck, Paul