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orex / supercell

The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
GNU General Public License v2.0
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Choice of atoms when maintaining charge #46

Closed maa190 closed 2 years ago

maa190 commented 2 years ago

Hello

I am currently doping a disordered structure and then using the program to order it into a supercell. I would like to understand what is logic that the program chooses when it tries to maintain the charge neutral.

In other words, if my dopant has a charge of 3+ and is substituting a element with a different charge say 4+, the program will try to remove some elements in order to compensate for the charge. How does it make the choice?

Thank you!

orex commented 2 years ago

Hello

Please check the original supercell paper. https://jcheminf.biomedcentral.com/articles/10.1186/s13321-016-0129-3

The algorithm is discussed in details in "Stage III: Occupancy correction" paragraph.

Best, Kirill.