[Wien] Thin film calculations using wien2k Reg.

Peter Blaha pblaha at theochem.tuwien.ac.at
Tue Aug 28 09:01:47 CEST 2012

You may have a look at some lecture notes at www.wien2k.at
(mainly Blaha_WIEN2k-getting_started.pdf)

Am 27.08.2012 15:03, schrieb yedu kondalu:
> Dear all,
> So far, we are dealing with bulk material (crystalline solids) properties such as electronic structure and optical properties using wien2k.
> Now, we are trying to calculate same properties for thin films. As a first step, we need to generate case.struct for the thin film.
> For this, we have searched in wien2k forum to do these kind of calculations, we didn't find any tutorial type input for thin film structure file.
> As a beginners, We need some basic guidelines to build the thin film structure file. So, We are requesting some one to provide the preliminary
> details to do so. What are all the changes in structure file from bulk to thin films ???/
> /
> Thanks in advance
> Regards
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/

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