[QE-users] ultrasoft vs NC pseudopotentials for ionic conductivity

[Maxim Arsentev]

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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