[QE-users] Clarification on the diffusion coefficient calculation

[Mauro Francesco Sgroi]

Dear all,
I would need a clarification about the calculation of the diffusion
coefficient.
Using the restart function, the diffusion coefficient is calculated using
the full trajectory from the initial step or just using the last part of
the trajectory calculated with the restarted calculation?

Many thanks in advance and best regards,
Mauro Sgroi.

_______________________

Dr. *Mauro Francesco Sgroi*

Department of Chemistry

University of Turin

Via P. Giuria, 9

I-10125 TORINO (Italy)

Tel.

+39 011-670-8372

+39 011-670-7364

e-mail: maurofrancesco.sgroi at unito.it

Web:

www.met.unito.it

www.chimica.unito.it

Orcid: https://orcid.org/0000-0002-0914-4217
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