Relationship between mixing parameter and total energy
Posted: Mon Jan 02, 2006 9:49 am
Dear VASPers,I want to compare the total energies between the supercells with and without defects.For some reasons,I set different mixing parameters such as Amix etc.to make the energy converge.What I want to know is that in this case whether it is reasonable to compare the energy.
PS:I didn't change other parameters.
Many thanks!
PS:I didn't change other parameters.
Many thanks!