[Wien] slab made by supercell

[Peter Blaha]

No, not necessary. By "adding vacuum" you will have already a broken
symmetry.

Donghui Guo schrieb:
> Dear all,
> 
> I made a 3 layers slab by supecell to simulate surface. Is it obligatory to replace one atom with impurity/vacancy or introduce distortions? 
> Thank you!  
> 
> Best regards, 
> Yours, 
> Donghui Guo
> 2008-10-17
> 
> 
> ************************************************
> Donghui Guo 
> Catalysis Research Center (CRC)
> Hokkaido University
> 21-10 Kita, Sapporo 001-0021
> Japan
> dhguo at cat.hokudai.ac.jp
> TEL: +81-11-706 9114 (office)
> ******************************************************
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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