[Wien] Emax in case.in1

[Peter Blaha]

Hmm. I can verify the problem.

The question is: it nonmagnetic bcc Fe an exception ? Does this happen for any
"more-atomic" unit cells, which one would use in usual research work ??
At least in my tests the new setting is a good compromise and in particular with
the dynamic range it is much more flexible then the old fixed value.

I'm reluctant to follow this suggestion because of large scale computations, where
the vector-files can grow to extremely large sizes and a larger Emax makes these
files even larger.



Am 27.06.2013 18:25, schrieb Stefaan Cottenier:
>
> The determination of Emax in case.in1 seems to have been changed from a fixed value at 2.5 Ry to a dynamic value determined as E_fermi plus a default 1.5 Ry:
>
> K-VECTORS FROM UNIT:4  -10.0       1.5    18   emin / de (emax=Ef+de) / nband
>
> This 1.5 Ry might be too small, as it makes reappear inconveniences that had disappeared when the old fixed default of 1.5 Ry was increased to 2.5 Ry. For instance, the DOS
> of non-magnetic bcc-Fe is calculated only up to E_Fermi (=0.62 Ry).
>
> Increasing the default 'de' to 2.0 (?) would prevent this.
>
> Stefaan
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
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email: pblaha at theochem.tuwien.ac.at
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