[ase-users] Set GGA instead of LDA

Hesam hesam.ilati2 at gmail.com
Wed Sep 19 22:05:00 CEST 2012


Hi,

I finally could use Abinit inside the ASE and really enjoyed it. Thanks to
Marcin for the help.
I have a question now:

*1- *When I try to use GGA exchange correlation with *xc = 'GGA' *I get the
error KeyError: 'GGA'.
I tried to use i*xc = 11 *which sets the exchange correlation function in
abinit but it seems there is no such parameter in ASE interface to abinit.


Many Thanks
Hesam
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