[Wien] ERROR: negative position in rstruc. Please report

[Peter Blaha]

> When I run the xsymmtery on PdCoO2 I get the following error.
>
> */ERROR: negative position in rstruc. Please report/*
>
> In another post a replacement file for rstruct.f/was/ provided by Prof. Blaha.
>
> Could you please advise me which option to choose? Also after replacing the file/line I only have to remake the symmetry executable, is that right?

Replace the file. Type
make
cp symmetry ..

and change into your case directory and rerun x symmetry

-- 

                                       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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