Comments (1)
stepan-tsirkin
commented on August 23, 2024
Dear @preety889 , have you already solved your issue?
If not, you may post your POSCARs here.
I can only guess that your supercell was distorted by the defect, and therefore it is not commensurate with the pristine primitive cell. I general there are multiple ways to determine the PC, but it should be commensurate to the SC, i.e. the SC vectors should be expressable in the PC basis with integer coefficients. So, for a defected system, choose a PC which is close to the pristine PC, but commensurate to the defected SC.
Regards,
Stepan.
from bandup.
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