How to choose smearing method

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yuxiao_zihan
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How to choose smearing method

#1 Post by yuxiao_zihan » Wed Apr 22, 2009 8:21 pm

Dear VASP users,

I have a question of the smearing method. As I know, In the INCAR file, we should use ISMEAR=-5 for semiconductor and 1 or 2 for metal. Sometimes if the system is very big , we could also use ISMEAR=0.

The question is,
i notice also in the vasp guide, to calculate the groundstate energy of atoms with spin , it suggests to use 'Gaussian smearing, otherwise negative occupancies'. So it means even for metal, to obtain the the accurate magnetic groundstate, we should use Gaussian smearing or not?

So I guess the right answer is to use Methfessel-Paxton to relax the metal, and then switch to Gaussion method to get the groundstate of a magnetic system?

Thanks for your answer.
<span class='smallblacktext'>[ Edited ]</span>
Last edited by yuxiao_zihan on Wed Apr 22, 2009 8:21 pm, edited 1 time in total.

yuxiao_zihan
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Joined: Mon May 28, 2007 12:18 pm
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How to choose smearing method

#2 Post by yuxiao_zihan » Tue May 19, 2009 10:12 am

I notice for single atom calculation, the smearing method does not change the magnetic moment. But for large system, a molecule on metal surface, the smearing method does influence the results a lot. Up to now, it is still not clear to me.
Last edited by yuxiao_zihan on Tue May 19, 2009 10:12 am, edited 1 time in total.

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