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!
Relationship between mixing parameter and total energy
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zhuanghl
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Relationship between mixing parameter and total energy
Last edited by zhuanghl on Mon Jan 02, 2006 9:49 am, edited 1 time in total.
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Veronika
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Relationship between mixing parameter and total energy
If both calculations are well converged with respect to forces and total energies I do not see why you should not compare those two.
Last edited by Veronika on Mon Jan 02, 2006 3:19 pm, edited 1 time in total.