Dear qunatum-espresso users,
I tried to calculate activation energy of ionic conductivity using
ultrasoft pseudopotentials in QE, and the same using NC pseudopotentials
in siesta. The greatest agreement with the data of the article [F. Ning,
S. Li, B. Xu, and C. Ouyang, Solid State Ionics 263, 46 (2014).] was
obtained in the second case. Does this mean that pseudopotentials are
better suited for such cases? Is it possible that these pseudopotentials
better withstand situations when the distances between the atoms are
less than their natural level? Is there any example for the
qunatum-espresso for this area?
--
Best wishes,
Maxim Arsent'ev, Ph.D. (Chemistry)
Laboratory of research of nanostructures
Institute of Silicate Chemistry of RAS
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