Hi
I want to calculate the energy of strained cell but only in two directions. The third one I leave free. Is there any possibility to do that? I was thinking about keeping the atomic position unchanged in these two directions but selective dynamics relate to direct coordinations so it is useless.
Marta
Partially strained cell
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magal
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Partially strained cell
Last edited by magal on Sat Oct 30, 2010 12:22 pm, edited 1 time in total.
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admin
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Partially strained cell
at the moment, this has to be done in a series of single point runs, there is no way to do this automatically by ISIF
Last edited by admin on Wed Nov 03, 2010 9:59 am, edited 1 time in total.