Dear all,
I have a question about the ISMERAR tag in INCAR. I am trying to calculate the total energy of species (like oxygen, OH and other staffs) on the surface of transition metals (like Ir(100)). I am curious if I can use ISMEAR=1 for this calculation? Does the Methfessel-Paxton method only work for PURE metal and must not be used for system with adsorbates on the surfaces(like my case)?
Thanks!
question about ISMEAR tag in INCAR
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sillymuyuer
question about ISMEAR tag in INCAR
Last edited by sillymuyuer on Thu Jan 19, 2012 12:10 am, edited 1 time in total.
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support_vasp
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Re: question about ISMEAR tag in INCAR
Hi,
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