[Wien] error in runafm_lapw with Pratt

[Peter Blaha]

> with Broyden mixing.  If I try to use Pratt mixing, it crashes in the
> third iteration with a formatting error in clmcopy.  Bravely continuing
> on, it experiences another error in mixer:
>
> in cycle 3    ETEST: 0   CTEST: 0
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
> PGFIO-F-231/formatted read/internal file/error on data conversion.
>  In source file clmcopy.f, at line number 362
>  CORE  END
>  CORE  END
> PGFIO-F-217/formatted read/unit=47/attempt to read past end of file.
>  File name = AFM.clmvaldn    formatted, sequential access   record = 30624
>  In source file mixer.f, at line number 459

What is the mixing factor ? I would guess your scf cycle diverges. At least
it is sure that you cannot run PRATT with the default 0.4 mixing.

Start again from the beginning with smaller mixing.

                                      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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