[gpaw-users] ghost atoms and LCAO

[Anders Christian Borges]

Hi Glen,

I ran into the same problem last week. According to the release notes for gpaw 0.11.0:

  *   When searching for basis sets, the setup name if any is now prepended automatically to the basis name. Thus if setups='setupname' and basis='basisname', GPAW will search for symbol.setupname.basisname.basis.

You can work around it by copying the Si.dzp.basis set to to the name Si.ghost.dzp.basis. Or use gpaw 0.10.

Best regards,
Anders


Den 02/03/2016 kl. 18.30 skrev Glen Jenness <glenjenness at gmail.com<mailto:glenjenness at gmail.com>>:

Dear users,
I'm getting a rather strange error with trying to specify ghost atoms with LCAO, namely I keep getting:

 RuntimeError: Could not find required basis set file "Si.ghost.dzp.basis".

I'm following the directions on https://wiki.fysik.dtu.dk/gpaw/documentation/lcao/lcao.html, and my calculator object looks like:

calc = GPAW(setups={'Si':  'ghost'}, mode='lcao', basis='dzp', kpts=(1,1,1), xc='PBE', txt='output.txt',
            mixer=mix, occupations=occ, convergence=conv, maxiter=500
           )

Am I missing something?  Did the method to specify ghost atoms change and the website isn't up to date?

Any insight would be useful!

Glen
--
Dr. Glen Jenness
Catalysis Center for Energy Innovation (CCEI)
University of Delaware
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