[gpaw-users] ghost atoms and LCAO

[Ask Hjorth Larsen]

Oh, and if you would like to avoid the file operations, you can always
manually load the basis set by doing from gpaw.basis_data import Basis
and then Basis(symbol, 'dzp').  Then you supply that in the 'basis'
dictionary and it should be accepted unquestioningly.

Best regards
Ask

2016-03-02 19:15 GMT+01:00 Ask Hjorth Larsen <asklarsen at gmail.com>:
> 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
>>> _______________________________________________
>>> gpaw-users mailing list
>>> gpaw-users at listserv.fysik.dtu.dk
>>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>>
>>>
>>
>>
>>
>> --
>> Dr. Glen Jenness
>> Catalysis Center for Energy Innovation (CCEI)
>> University of Delaware
>>
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