[xcrysden] Runtime error in rendering the Fermi surface

[Martin Kroeker]

Sorry, I did not check the code at first - at line 125 of wn_readbakgen.f it
tries to read the table that follows the "weights of k-points:" line in
the case.outputkgen, so the problem area is probably many lines from the
end of the file. Try searching the file for the "sum of weights:" label
that follows the table - perhaps either the values in the k-point index column
above it are replaced by stars or the "sum of weights:" line appears
earlier than expected (too few lines in the table for whatever reason)

> Hi Dr. Kroeker,
> 
> Thanks for the reply.
> Do you mean the file "case.outputkgen"? I checked this one and it looks ok.
> Here is some lines by the end of the file:
>      0.50000     0.37500     0.90909              703.99998    527.99999
> 1279.99996
>      0.50000     0.50000     0.00000              703.99998    703.99998
>    0.00000
>      0.50000     0.50000     0.09091              703.99998    703.99998
>  128.00000
>      0.50000     0.50000     0.18182              703.99998    703.99998
>  255.99999
>      0.50000     0.50000     0.27273              703.99998    703.99998
>  383.99999
>      0.50000     0.50000     0.36364              703.99998    703.99998
>  511.99999
>      0.50000     0.50000     0.45455              703.99998    703.99998
>  639.99998
> 
> Regards,
> Fermin
> 
> 
> 2015-12-08 16:31 GMT+08:00 Martin Kroeker <
> martin at ruby.chemie.uni-freiburg.de>:
> 
> > > *"At line 125 of file wn_readbakgen.f (unit=8, file='case.outputkgen').
> > > Fortran runtime error: Bad integer for item 1 in list input"*
> >
> > Can you check the (end of the) file for anything non-numeric in the first
> > column ?
> > Old-style fortran programs have the nasty habit of printing stars instead
> > of
> > digits if the number is bigger than the fixed field width allocated to
> > it in the code, e.g. if the program tries to print the band number with
> > a maximum of five characters you will see 99998...99999...*****...*****
> >
> >
> > --
> > Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
> > c/o Prof.Dr. Caroline Roehr
> > Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
> >
> > _______________________________________________
> > XCrySDen mailing list
> > XCrySDen at democritos.it
> > http://www.democritos.it/mailman/listinfo/xcrysden
> >

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-- 
Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg