[Wien] PGFIO!!

[Peter Blaha]

> When we are runing  the SCF with runsp_lapw, the SCF stopped at the CORE of the twelfth
> cycle , it shows:
>  "PGFIO-F-231/formatted read/unit=19/error on data conversion
>   File name=CHNO.vnsdn formatted,sequential access record=35
>   In source file fcore.f, at line number 35."
>
> What this mean? and how do I eliminate it?

Very unusual!!!

Is the scf converging ?     grep :DIS CHNO.scf

Did you choose a high E-cut between core/valence states or the default of
6 Ry ?

Do you get the correct charge using
grep :NEC01 case.scf

???

                                      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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