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
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
