[xcrysden] Runtime error in rendering the Fermi surface

[lung Fermin]

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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