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?
Dear Maxim,
you're not giving enough details to get a reasonable answer. Why do you
think the results are different? How much difference? Why do you think
it is the pseudopotential formalism that matters? Why do you think that
the norm conserving one is better than the other? How did you exactly do
all the calculation, the reference you cite used DFT+U, did you do as
well? Which value of U...
--
Lorenzo Paulatto - Paris
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