Hello,
the original results from S?derlind were obtained including both spin-orbit
coupling and spin/orbital polarization, whereas you chose not to do so. In
order to reproduce the results, you should make sure that you use the
identical theoretical approach, otherwise you are comparing two
Message-
From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Michael
Fischer
Sent: Friday, January 08, 2010 2:12 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] [Wien2k] Energy vs Volume curve for Delta Plutonium
Hello
Hello,
I can see your point, but I strongly recommend you to get acquainted with the
program using more simple examples, like the ones discussed in the UG, before
attacking the complex problems you are actually interested in. In the end, you
will have a much better understanding of the code,
3 matches
Mail list logo