Dear Karolina,
I may be told off for being a bit sloppy, but in my experience, the
"transferability test" consists in trying with the pseudopotentials you have
(normally the ones downloaded from the website) and seeing if the results make
sense. That some atoms are (partially) ionised shouldn't be a big problem,
unless you end up with a very unusual oxidation state.
Good luck,
Herbert
On 13/06/14 12:56, Karolina Milowska wrote:
Dear All,
I would like to investigate perovstikes CH3NH3PbBr3. I have ions in my system.
I am not sure if I should generate pseudopotential files for each ion or this is
not necessary (because of transferability)?
Best regards,
Karolina Milowska
--
Herbert Fruchtl
Senior Scientific Computing Officer
School of Chemistry, School of Mathematics and Statistics
University of St Andrews
--
The University of St Andrews is a charity registered in Scotland:
No SC013532
