Dear all,
I calculated the DOS of tin dioxide. It's unit cell contains six atoms.
Later on, I constructed a 2x2x2 supercell and did the same thing.
I have checked my POSCAR. I am quite sure that it is correct.
Unfortunately, I found that the DOS of this supercell calculation is
quite different from the unit cell calculation.
Specifically, the DOS near the Fermi energy is smooth in the unit cell
calculation, but there is a small peak near the Fermi energy in the supercell calculation.
I really want to know what's going wrong in my case.
Thanks for your reply.
Construct a supercell
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ctwu
Construct a supercell
Last edited by ctwu on Tue Mar 17, 2009 6:26 am, edited 1 time in total.
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support_vasp
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Re: Construct a supercell
Hi,
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