[Wien] Error when doing LDA+U plus spin orbital coupling calculation

[Peter Blaha]

>         I am doing a LDA+U plus spin orbital coupling calculation with WIEN2k_02 (Release 27/05/2002). I did it in such sequence:
>         1. runsp_lapw -orb -p
>             It's ok and converged.
>          2. save -a -d ../ok_ldau
>          3. initso
>          4. runsp_lapw -orb -so -p
>              But it stopped with such msgs:
>
> lib-4001 : UNRECOVERABLE library error
>   A READ operation tried to read past the end-of-file.
>
> Encountered during a list-directed READ from unit 11
> Fortran unit 11 is connected to a sequential formatted text file:
>   "Co_TiO2_6.dmatud"

Either update your WIEN2k version, or change runsp_lapw and remove
Co_TiO2_6.dmatud in every iteration.

                                      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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