[Wien] spin polarized troubles in wien2k

[Peter Blaha]

> We have problems in executing the program run_lapw -so for any structure.
> Please help us. We used the steps suggested by the wien2k user's guide:
> 1) the case.struct was used in the mode RELA
> 2) init_lapw
> 3) run_lapw (the convergence was obtained after few iterations)
> 4) initso_lapw
> 5) run_lapw -so -ec 0.000001
>
> The lapw0 and lapw1 are completed. After appears the following message:
> forrtl: severe (59): list-directed I/O syntax error, unit 5, file case.inso.
>
> What may be happened?

Exactly what the error message says: You got an error while reading case.inso.

Did you actually modify case.inso during initso ? You must put some values
into some fields, not just leave the "labels" given there.



                                      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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