[gpaw-users] Counterpoise in LCAO mode using non-default setups

[Ask Hjorth Larsen]

Hello

This kind of information (a short description and list of the valence
states) can be found in the calculator's text output, accessible also
by --dry-run if you do not want to perform a calculation.

Regards
Ask

2013/11/1 Eric Hermes <ehermes at chem.wisc.edu>:
> Ask,
>
> Thanks, that answers my question.  As a point of clarification, do the
> default setups for Pt also include the semi-core 5s orbital in the valence,
> as well as the 5p orbitals?
>
> Eric
>
>
> On 11/1/2013 4:29 PM, Ask Hjorth Larsen wrote:
>>
>> Hello Eric
>>
>> A superficially related matter: There is a bug right now where 'dzp'
>> will default to the basis set of the 18-electron setup even if the
>> 10-electron setup is specified.  I don't know why this is not getting
>> fixed as it's pretty horrible.  Maybe I shall be forced to do this :(.
>>   Thus you will unfortunately need to specify basis='10.dzp' to get a
>> sensible basis set.
>>
>> Generally: Specify both 'setup' and corresponding 'basis' keywords.
>> E.g. 'Pt': 'ghost' for setups and 'Pt': '10.dzp' for basis.  That way
>> everything should work.
>>
>> Regards and sorry about this bug
>> Ask
>>
>> 2013/11/1 Eric Hermes <ehermes at chem.wisc.edu>:
>>>
>>> Hello,
>>>
>>> I'm trying to do a BSSE-corrected binding energy calculation in LCAO mode
>>> in
>>> order to compare the results against GPAW PW and FD mode, as well as
>>> VASP.
>>> In order to compare more directly to VASP, which only includes 10
>>> electrons
>>> in Pt's valence by default, I am using the reduced valence setups for Pt
>>> in
>>> GPAW.  FD and PW mode give very similar results to VASP, but the binding
>>> energy calculated from non-BSSE-corrected LCAO mode is too large (that
>>> is,
>>> too attractive) by almost 1 eV, using the dzp basis.
>>>
>>> However, I am not sure what the correct way to do BSSE correction is when
>>> using non-default setups.  In the systems that include Pt, I define my
>>> setups like this:
>>>
>>> calc = GPAW(...,setups={'Pt':'10',None:'paw'})
>>>
>>> If I were using the standard 16-electron setups for Pt, I would define
>>> the
>>> system that has only the adsorbate like this:
>>>
>>> calc = GPAW(...,setups={'Pt':'ghost',None:'paw'})
>>>
>>> But I'm concerned that doing that in this case would include the 5p
>>> orbitals
>>> on Pt which are not included in any other calculation. What is the
>>> correct
>>> way to do this?
>>>
>>> Thanks,
>>> Eric
>>>
>>> --
>>> Eric Hermes
>>> J.R. Schmidt Group
>>> Chemistry Department
>>> University of Wisconsin - Madison
>>>
>>> _______________________________________________
>>> gpaw-users mailing list
>>> gpaw-users at listserv.fysik.dtu.dk
>>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>
>
> --
> Eric Hermes
> J.R. Schmidt Group
> Chemistry Department
> University of Wisconsin - Madison
>