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Constrained Optimization

Posted: Wed Sep 18, 2013 6:03 pm
by aarondesk
I see papers using VASP to perform constrained optimization (e.g. fixed bond lengths between atom) to get transition states. See for example, this paper. http://pubs.acs.org/doi/pdf/10.1021/ja408314k

You can constrain atom positions in x, y, or z directions, but this is not the same as constraining bond lengths. I don't see anything in the manual except constrained molecular dynamics. How does one perform constrained optimization with VASP?

Thank you.

Constrained Optimization

Posted: Thu Sep 19, 2013 10:49 am
by admin
This is not a feature of the VASP distributed by VASP-group. The authors of that paper use their own alhorythms to constrain atomic positions.