[Pw_forum] diffusion constants and refolded positions

Martin Andersson ma at nano.ku.dk
Sat Oct 15 06:55:19 CEST 2011


Hi,

I am currently performing 'md' calculations with pw.x and for 
visualization purposes I use refold_pos=.true.

The question is: Do the calculated diffusion constants take into account 
this or are they too large when atoms jump from one side of the box to 
the other?

Cheers,
Martin Andersson
University of Copenhagen



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