[gpaw-users] LCAO DZP basis set for Cr

[Ask Hjorth Larsen]

Dear Ulrik

2012/7/17 Ulrik Grønbjerg Andersen <ugan at fysik.dtu.dk>
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> Dear fellow users
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> I would like to do LCAO calculations involving a Pt-Cr alloy, but the Cr DZP basis provided in the regular collection of setups and basis sets, gives weird results. One of the Cr atoms is drawn extremely (unphysically) close to some of the Pt atoms. Does anyone out there have a better basis set for Cr, or other suggestions on how to solve the problem?

Could you provide the text file of the calculation, e.g. from the
whole relaxation which yields the unphysical geometry?

(I suppose you have checked that no similar unphysical stuff happens in FD mode)

Regards
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