You have to include the Au semicore states into your calculation if you want
to get some meaningful results. It is useless to do calculations for the 6s
only, as 5d electrons also participate in the bonding and cannot be treated
as core (which is what you're trying to do).
2006/11/15, Haiying He
Dear Haiying,
there was a discussion about Platinum pseudopotential on the mailing
list. Since Platinum has atomic number 78 and Au is 79, you can probably
treat them similarly. Mr. Javier Junquera gave the following file to
generate LDA pseudopotential for Platinum.
pe Platinum
On nov 14, 2006, at 11:42 PM, Haiying He wrote:
Dear Haiying,
I don't have such a pseudo. My shortest convination
of pseudo/basis set for gold is:
%Block PAO.Basis
Au 3 0.23116
n=6 0 2 E15.16639 3.56453
4.26384 1.58867
1.0 1.0
n=6 1 1 E
Dear siesta users,
I am working on a system including a large number of Au atoms (in bulk
configuration). Does anyone have an Au pseudopotential with only 6s
electron in the valence?
I have tried with tm2 (improved Troullier-Martins), but without success so
far. I cannot get a pseudopotential
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