[Wien] more qeustions regarding the supercell question from Shamik

[Dr Qiwen YAO]

Hello professor Cottenier, professor Perez-Mato,

I like to ask more questions re this supercell question as I am not very clear on this.

I apologies if my comments/questions seem to be naive but I do like to understand this concept better:

Isn't it the case that, a supercell is to approximate the 'REAL' properties of a solid crystal? so if that is true then isn't it the case that the bigger the supercell is, the closer it is for its properties to match the bulk crystal (and that is why we all wanting to trying bigger supercells in the Wien2k or any similar softwares' calculation if the computer hardware allows)?

Or is it the case that Wien2k has the ability to 'complete the picture' by adding say boundary conditions to a smaller (say 1x1x1) supercell to match (equalize) the properties of the bulk crystal?

kind regards,
Qiwen


------Original Message------
From:"shamik chakrabarti"<shamikphy at gmail.com>
To:"A Mailing list for WIEN2k users"<wien at zeus.theochem.tuwien.ac.at>
Cc:
Subject:Re: [Wien] Question regarding supercell
Date:08/22/2011 08:17:15 PM(+0530)
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Dr QiWen YAO

JSPS Fellow
Multifunctional Materials Group
Optical and Electronic Materials Unit
Environment and Energy Materials Research Division

National Institute for Materials Science

1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan
Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501

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