Dear?everyone:
I have some questions about grid offsets.
In?our input file, the k-points are automatically generated with uniform
grid,?and the grid offsets?are either set as 0 (no offset) or 1 (grid displaced
by 1/2 step). But the problem is that?we got different results with different
offsets.
For example, we tested the adsorption of?one oxygen atom on three low-index Pt
crystal planes, namely, Pt(100), Pt(110) and Pt(111).?With grid shift (0 0 0),
the adsorption energy of O on Pt(110) is slightly larger than on Pt(100), but
much larger than on Pt(111). However, with grid shift (1 1 1), the order of
adsorption energy is Pt(110)>Pt(111)>Pt(100).
Which result is more reasonable?
Best Regards & Merry Christmas,
Fan Yang
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Fan Yang
PH.D Candidate?in Electrochemistry
College of Chemistry and Molecular Science
Wuhan University, 430072, Hubei Province, China
E-mail:shrek_826 at yahoo.com.cn
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http://card.mail.cn.yahoo.com/
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