[Wien] Wien2k data provenance

[Michael Sluydts]

Hello Richard,

In outputst at the bottom there'll be a final list of orbitals with a 
T/F value in the core-state column. Where it switches from true to false 
is where the ecut was set, an exact value is not recorded as far as I know.

If you want to check the value you yourself provided to init you can 
find the init command in the :log file at the top if you still have it.


Regards,

Michael Sluydts

Taylor, Richard H. schreef op 2/12/2013 21:07:
> Dear Prof. Blaha and others,
>
> I am attempting to work backward from a Wien2k working directory to fully describe the simulation provenance. I have run into some trouble in attempting to extract the  core/valence cuttoff value (default set to -6.0 Ry). I assume this should be recorded somewhere but I have had no luck finding it. Any direction would be appreciated.
>
> Regards,
> Richard Taylor
>
> --
> Richard Taylor, PhD
> National Institute of Standards and Technology
> Tel: (301) 975-5122
>
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