[gpaw-users] ghost atoms and LCAO

[Glen Jenness]

Anders,
Thanks!  I was thinking along those lines, but I was hoping for a solution
that wouldn't require a lot of spurious copying ;)

In the meantime, it'll work, so I'll use that.

Glen

On Wed, Mar 2, 2016 at 12:44 PM, Anders Christian Borges <
andersborges at chem.ku.dk> wrote:

> 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>:
>
> 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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>
>


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