[Wien] logical bug in Tmaker.f

Peter Blaha pblaha at theochem.tuwien.ac.at
Thu Nov 6 09:10:14 CET 2014


Martin Gmitra <martin.gmitra at gmail.com> reported a logical bug in 
SRC_Tmaker/Tmaker.f    (called by the script  makestruct_lapw).

I'm trying to catch "inaccurate" specification of positions like 1/6, 
1/3, 2/3, ... and ask the user whether this should be exactly 1/3, ....

However, even if he says "no", it will be set to exactly 1/3, ...

The fix can be done by replacing   ALL   if statements of the form:

   if(yn .ne. 'n' .or. yn .ne. 'N') ...
to
   if(yn .ne. 'n' .and. yn .ne. 'N') ...


Please note, there are several such statements, in TWO DIFFERENT places 
in Tmaker.f, so make sure you search for all ".or."

Thanks for the report.
-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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