[gpaw-users] ghost atoms and LCAO

[Ask Hjorth Larsen]

You can do a soft link :).

But right, this should be fixed in trunk (thanks to Tuomas Rossi for
first reporting it).

Best regards
Ask

2016-03-02 19:08 GMT+01:00 Glen Jenness <glenjenness at gmail.com>:
> 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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