[Wien] adapting qtl-file for 100atoms

[Peter Blaha]

> It seems the 100atomfix does not change the format of the qtl-file.
> This gives problems when reading the file (eg., in tetra) because the format
> of the first lines (one per atom) has changed : from 7x I2  in wien2k_02 to
> 6x I3 in wien2k_03.
> A simple command helps :
>
> sed -e "s/JATOM=/JATOM /g" case.qtl > temp.file
> mv temp.file case.qtl
>
> which is a lot faster than recalculating the qtl-file.
>
> If I am not mistaken somewhere (or using an outdated 100atomfix), maybe it
> would be good to add sth like the two lines above?

You are absolutely right, we did not "update" the qtl file.
RBut your suggestion is usefull and I'll change
100atomfix_lapw   and add these two lines:

echo -n changing qtl files .
 find . -name '*.qtl*' -exec 100atomfix_struct_lapw {} \;

Locking on the 100atomfix_struct script I guess it can also make the
necessary change for the qtl file.

It will be on the web soon.

Regards
                                      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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