Hi,
I had a problem about mapping the energy landscape as a function of the distance of two specified atom, i.e, plotting the energy minimum vs. the distance as a order parameter. The way I firstly did it was simply freeze the those two atom and let everybody else relax as usual, but there's force remain on those two atoms which I'm not sure how to handle with. My understand is that in the ideal case, if very other atom finds their optimized position, the force left should be along the direction of the two atoms (let's call it a dimer), but in my case, the leftover force shows that the dimer wants to translate and rotate. So the energy I found is not the real minimum.
Can anybody help me out of this?
selective dynamics problem
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izumikonata
selective dynamics problem
Last edited by izumikonata on Sat Aug 13, 2011 12:43 am, edited 1 time in total.
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support_vasp
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Re: selective dynamics problem
Hi,
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