[gpaw-users] Error estimations for different XCs

[Glen Jenness]

Dear Wei,

Off the top of my head you can do something like :

calc = GPAW(....)

potentials = ['PBE', 'LDA', 'PW91']

for xc in potentials:
    calc.set(xc=xc)
    <calculate binding energy here>

This will actually work with most of the ASE calculators.

Glen




On Mon, Sep 9, 2013 at 5:18 PM, wei guo <guoweicyclone at gmail.com> wrote:

> Hi guys,
>
> We are interested in calculate the binding energies using different XC to
> get a sense how the errors are related to XCs.
>
> To save time, I guess one can start from the relaxed structure and in one
> calculation obtain all the potential energies of a few XCs.
>
> Is there any function or module in GPAW or ASE for doing this
>
> Thanks.
> --
> Best wishes
> Wei
> ----------------------------------------------------------------
> 353 Colburn Lab
> Center for Catalytic Science and Technology
> Department of Chemical Engineering
> University of Delaware
> Newark, DE 19716-3111
> Tel:(302)-831-1132
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>
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-- 
Dr. Glen Jenness
Schmidt Group/Morgan Group
Department of Chemistry/Materials Science and Engineering (MSAE)
University of Wisconsin - Madison
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