UT theoretical chemistry code forum

Dear professor,
I am a student from China. Can I ask you a question?
I am doing a interface of semiconductor and insulator. Can the monopole be used to correct the interaction in interfaces, as i saw you used it to calculate silicon? Or must the dipole be used when the interface is calculated?

Thanks for your attention.

by thoroughly studying， i find fnv correction may be more useful

I guess that monopole correction would be the background screening that is applied if you have a charged system. You can't avoid this for periodic calculations in vasp. And yes, for slabs, the dipole correction is appropriate.

Dear professor,
I agree with you. However, i find the formation energy cannot converge to a ideal value, if the system are not cubic such as gallium oxide ,and charged with more than three electrons by 66% monopole correction (Lany‘s method). Is there anything wrong？
Yidan Wei