10
$\begingroup$

I read a paper and the authors wrote they use AIMD to estimate the ionic diffusivity of materials. I wonder steps to obtain the value at different temperatures. What are the input and output of calculations in VASP?

$\endgroup$
1
  • 1
    $\begingroup$ See if this helps. I'm not familiar with AIMD, but the diffusion coefficient is related to the gradient of the Mean Squared Displacement curve. Check this article and this researchgate question for clarification. $\endgroup$
    – PBH
    Oct 25 at 5:54
1
$\begingroup$

Here is an example from vaspwiki

$\endgroup$
6
  • 1
    $\begingroup$ Answers should be more than just a link. You should provide a summary and/or additional details about what is in the link. This is especially important if the link ever rots away, as this would mean the info that makes up this answer would disappear. $\endgroup$
    – Tyberius
    Nov 8 at 5:48
  • $\begingroup$ [newb clarification request] From the standpoint of answering the question, isn't this sufficient? For example, I could write something properly detailed about rigorously computing diffusion coefficients from (AI)MD in general, including e.g. ergodicity and distinctions between time-average coefficients, ensemble-average coefficients, tracer coefficients, jump coefficients, etc, etc. But! The questioner seems to have asked for specific codes rather than for a more general understanding, and seems to be happy with this. $\endgroup$ Nov 10 at 7:00
  • $\begingroup$ Please click on the link to find out the content. The vasp wiki is originated from VASP, the content has been published for many years and often be updated. $\endgroup$
    – Binh Thien
    Nov 10 at 9:53
  • $\begingroup$ @AndreyPoletayev an answer like what you describe would be great, though I agree it would be above and beyond what the question is asking for (though if you want to add such an answer, you are definitely welcome to). $\endgroup$
    – Tyberius
    Nov 13 at 1:58
  • $\begingroup$ @AndreyPoletayev In general, StackExchange is against having answerers that are just links because they can go bad. To me, a sufficient answer isn't too much of an extension in this case: just a short summary of what is in the link and/or a list describing at high level (very little technical detail) the steps needed to do this. The hope is that, even if this link was wiped from the internet, the answer could stand on its own and be useful to other users beyond the OP. $\endgroup$
    – Tyberius
    Nov 13 at 1:58

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.