I'm trying to do a band calculation using plane wave dft.
I'm unsure as to why the default pseudopotential gives me an error:
================ input data ========================
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: </work/jmf02/nwchem-6.1/src/nwpw/libraryps/>
Generating 1d pseudopotential for Au