Error generating Au pseudopotentials
Just Got Here
3:53:11 AM PDT - Thu, Apr 10th 2014
Hi all,

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
Error: singular matrix in gaussj


Hope someone can help.

Regards,
Aaron


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