[Pw_forum] Cannot reproduce standard CO/Au(111) adsorption energy calculations

[Paolo Giannozzi]

On Jun 25, 2010, at 19:34 , Janesko, Benjamin wrote:

> Everything looks reasonable in XCrysDen

and what is the C-Au or O-Au distance? it seems to me that the CO
molecule is very far away from the gold surface. If so, it is normal to
find very small binding energies

P.
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222