[Wien] Some Question about Wien2K Package!

[Peter Blaha]

> First, is it possible to use this Package for One and Two-dimension systems or dots?

WIEN2k uses 3D periodicity. However, we can easily treat surfaces or even 1D chains and also
a single free atom by using the well known supercell approach.

Thus 1D, 2D and 3D systems can be studied, albeit the effort for some of these systems can be
very large.

> Second, about nano-tubes, is there any code inside the package suitable for evaluating the physical properties of such systems?

Yes.

> Third, for thermal conductivity (at least Lattice share) calculations, can I use this package to calculate required information or parameters at different temperatures?

This boils down to calculations of phonons, which can be done together with PHONON or PHONOPY.
(see www.wien2k.at)

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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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