3
votes
Siesta surface passivation
Leopold is right. According to the output you show, H is entered with an atomic number of 1, while it should have, say, an "atomic number" of 201. This is the mechanism used by Siesta to ...
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2
votes
Accepted
How to terminate a surface with hydrogens
Phil Hasnip:
"I don't know any tools to automate this, but as an opening guess I would create a slab with one extra atomic layer on the surface. Then I would remove all oxygen in the extra layer,...
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