orex/supercell

Wrong Charge Balance input in LiMnNb Rocksalt

HuuTDo opened this issue · 1 comments

Dear Supercell Developers:

I downloaded and run Supercell software to generate initial configurations for Nb-Mn-based disordered rocksalt.
If I don’t include the charge-balance, it runs fine.
However, as you said in your manual, there are too many configurations to be created.
(I attached link for Input -- LiMnO.cif).
https://drive.google.com/file/d/1Hud5cpTBYQ5zs47c04yeReiUeGj26IVQ/view?usp=drive_link

~/supercell -i LiMnO.cif -s 2x2x2 -p "Nb1:p=5” -p "Mn1:p=6" -p "Li1:p=21" -m -o ~/LiMnNb-RS

However, my run is getting an error (called Random SEED: 2673013821
Wrong Charge Balance input
) when I include charge-balance task in running script.
(Here, Li +1, Mn +3 and Nb +5). I am not sure I understand correctly your guide in you manual.

~/supercell -i LiMnO.cif -s 2x2x2 -c --charge-balance=balance-type -n l100 -q -p "Nb1:p=5” -p "Mn1:p=6" -p "Li1:p=21" -m -o ~/LiMnNb-RS

If you know what error is it, could you please tell me the reason?

I really appreciate for your time and attention!

orex commented

--charge-balance=balance-type is a wrong type of input. Please check manual for possible allowed keys.
https://orex.github.io/supercell/docs/manual/