[xcrysden] Runtime error in rendering the Fermi surface

[Martin Kroeker]

> I have searched around the line "weight of sum" but haven't discovered any
> stars. It looks like this:
Then it would appear (to me at least) that the program is expecting to
read more than 354 entries and hits the word "sum" while still trying to
obtain numbers. The number of irreducible k-point indices in the file is
read from one of the first lines however. Not sure if I am confused or
the program is, perhaps something went wrong when you joined the output
files ?
> 
> 
>  weights of k-points:
>        1       1    1.000000    0.002841
>        2       2    2.000000    0.005682
>        3       3    2.000000    0.005682
>        4       4    2.000000    0.005682
>        5       5    2.000000    0.005682
>        6       6    2.000000    0.005682
>        ........
>      349     481    1.000000    0.002841
>      350     482    2.000000    0.005682
>      351     483    2.000000    0.005682
>      352     484    2.000000    0.005682
>      353     485    2.000000    0.005682
>      354     486    2.000000    0.005682
>   sum of weights:     2.000000
>   internal and cartesian k-vectors:
>    0.00000   0.00000   0.00000             0.00000   0.00000   0.00000
>    0.00000   0.00000   0.09091             0.00000   0.00000   0.03085
>    0.00000   0.00000   0.18182             0.00000   0.00000   0.06170
>    0.00000   0.00000   0.27273             0.00000   0.00000   0.09256
>  ........
> 
> I also browsed through the whole file and it looks like all the numbers are
> properly printed.
> 
> Regards,
> Fermin
> 
> 2015-12-08 17:54 GMT+08:00 Martin Kroeker <
> martin at ruby.chemie.uni-freiburg.de>:
> 
> > 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
> > > >
> > > > _______________________________________________
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> > > > XCrySDen at democritos.it
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> > > >
> >
> > > _______________________________________________
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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
> >
> > _______________________________________________
> > 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