You need to be able to follow genuine diffusion - eg a liquid, a superionic, a fast interstitial...
If you fold, your msd will always tend to a constant (rather than eg a straight line with finite slope, as a function of time). Nic Sent from a tiny keyboard... Contact info: http://theossrv1.epfl.ch/Main/Contact On 30 Oct 2017, at 10:13, Lorenzo Paulatto <[email protected]<mailto:[email protected]>> wrote: On 30/10/17 10:09, Marzari Nicola wrote: ?? For MSD you should not fold back. Re-reading the question i think you are right. But I also think that it should not matter, i.e. that each atom should always stay close to its initial position. If it matters the displacements are too large, maybe the timestep is too large if doing molecular dynamics? cheers -- Lorenzo Paulatto - Paris _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum
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