[xcrysden] Runtime error in rendering the Fermi surface

[lung Fermin]

Hi Dr. Kroeker,

I have searched around the line "weight of sum" but haven't discovered any
stars. It looks like this:

 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
> > >
> > > _______________________________________________
> > > XCrySDen mailing list
> > > XCrySDen at democritos.it
> > > http://www.democritos.it/mailman/listinfo/xcrysden
> > >
>
> > _______________________________________________
> > XCrySDen mailing list
> > XCrySDen at democritos.it
> > http://www.democritos.it/mailman/listinfo/xcrysden
>
> --
> 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
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>
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