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orex / supercell

The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
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Wrong Charge Balance input in LiMnNb Rocksalt #62

Closed HuuTDo closed 1 year ago

HuuTDo commented 1 year ago

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 1 year ago

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