[Wien] BoltzTrap

[Peter Blaha]

Of course you need to run first a regular scf calculation.

case.energy (on a fine k-mesh; x kgen) is then generated by    x lapw1

Am 15.05.2011 16:32, schrieb Mojtaba Zareii:
> Hi dear WIEN2K users
>
> I was going to use WIEN2K’s results to study the transport properties of Al by BotzTrap code . So I needed three files, i.e.“case.struct” , “case.intrans” and “case.energy” as
> input files for this program.
>
> I could create “case.struct” , “case.intrans” files properly as explained by BoltzTrap UserGuide (Readme file), but I don’t know how to create “case.energy” file.
>
> Could you please help me with this question?
>
> Dr.K.Parker
>
>
>
>
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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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