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Relaxation with constrained bonds or anlges is possible?

Posted: Fri Oct 21, 2011 5:14 am
by kjt0314
The administrator posted in 2005,
"It is not included in the presently distributed code version but will be implemented in vasp.5 most probably"

But I couldn't anything about that in this forum or vasp5 manual or google.

I wait for replies from anyone.
Let me know the link or the document related, please

Thank you in advance
<span class='smallblacktext'>[ Edited ]</span>

Relaxation with constrained bonds or anlges is possible?

Posted: Wed Oct 26, 2011 12:40 am
by imcnab
There is an external optimizer that can do this called GADGET.
It can be obtained directly from its author:
Tomas Bucko
his email address is tomas.bucko AT univie.ac.at

best regards... Iain