[Wien] Bandstructure calculation stuck in *.in1 file

[Peter Blaha]

The proper way to do bandstructures in WIEN2k_03 is:

generate a k-mesh and call it:     case.klist_band

x lapw1 -band

(and x lapw2 -qtl -band )

Changing the unit in in1 lead to many user-errors.


> When I calculate bandstructure, with the unit in the
> file *.in1 has been changed from 4 to 5 and also the
> *klist file as well, I got this below  error after
> running "x lapw1".
> The error is something like this:
> ==
>  Location:  the READ statement at line 405 of
> "inilpw.f"
>  Unit:  5
>  File:  A141.in1
> Abort (core dumped)
> 0.0u 0.0s 0:02 0% 0+0k 0+0io 0pf+0w
> ==
>
> If anyone knows this please help me.
> Thank you in advance.
>
> Lee
>
> (more or less two years ago there was no problem when
> I calcuated bandstructure :( so I wonder if something
> wrong when I updated the new code wien2k?!).



                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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