[Wien] Checking the effect of pressure on the bandstructure

amit ribak amit.ribak at gmail.com
Thu May 7 09:01:15 CEST 2015


​Hello,

I'm interested in checking the effect of pressure (uni-axial) on the band
structure. I first calculated the band structure with and without
spin-orbit interaction and was able to restore previous results.
Now, I want to see how the pressure affects the band structure. How can I
incorporate this into Wien2k?

The c over a optimization is the way to do it or I simply need to change
the lattice parameters of the initial structure?

Best regards,
Amit
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150507/0d414514/attachment.html>


More information about the Wien mailing list