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<p>Dear qunatum-espresso users,</p>
<p>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?<br>
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<div>Best wishes,</div>
<div>Maxim Arsent'ev, Ph.D. (Chemistry)</div>
<div>Laboratory of research of nanostructures</div>
<div>Institute of Silicate Chemistry of RAS</div>
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