How to correct the dipole's effect on planar averaged potential?
Posted: Thu Mar 19, 2009 7:58 pm
Hello,
My supercell is as below. the surfaces are A and B on two sides. So there is dipole across the system for the periodicity of the system. So the vassum level in the vacuum region is not flat. And now I am going to get the flat vaccum level on the B sides and the flat vacuum level on the A side.
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vac AAAABBBB vac
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There is one way I know can sovle the problem.
By setting the supercell like below:
-----------------------------------------------
vac AAAABBBB vac BBBBAAAA vac
-----------------------------------------------
But I want to use a small supercell to sovle the problem.
Is there anybody knowing how to set the INCAR to correct the potential?
Thank you so much.
My supercell is as below. the surfaces are A and B on two sides. So there is dipole across the system for the periodicity of the system. So the vassum level in the vacuum region is not flat. And now I am going to get the flat vaccum level on the B sides and the flat vacuum level on the A side.
------------------------------
vac AAAABBBB vac
------------------------------
There is one way I know can sovle the problem.
By setting the supercell like below:
-----------------------------------------------
vac AAAABBBB vac BBBBAAAA vac
-----------------------------------------------
But I want to use a small supercell to sovle the problem.
Is there anybody knowing how to set the INCAR to correct the potential?
Thank you so much.