Dear Members,
For the calculation of very small gap materials like Graphene,
which smearing method should I use to optimize the geometry?
And which method should I use to do geometry optimization of some system which I don't know whether it is metal or semiconductor?
Regards,
YoungCheol.
<span class='smallblacktext'>[ Edited ]</span>
About Smearing Methods for small gap materials
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cyc99
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About Smearing Methods for small gap materials
Last edited by cyc99 on Tue Jan 08, 2008 8:33 pm, edited 1 time in total.
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admin
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About Smearing Methods for small gap materials
I would recommend to use Methfessel-Paxton (ISMEAR = 1 or 2), with a small SIGMA (it should be less than half the gap width)
Last edited by admin on Mon Jan 28, 2008 9:50 am, edited 1 time in total.