[Wien] Xmgrace plotting of bandstructure with spin-orbit coupling

Md. Fhokrul Islam fislam at hotmail.com
Fri Jul 15 12:23:31 CEST 2016


Dear Wien2k users,

   I am trying to plot bandstructure from case.bandsup.agr file that I created using:  x spaghetti -p -so -up.
But I am having couple of problem:

1. While I see the file is there but when I use xmgrace to plot the bands, it returns an empty graph near
    the Fermi level and some strange bands appear far below (about 20 eV) the Fermi level. On the other hand
    the case.spaghettiup_ps file that is also created during spaghetti run works fine. But I need xmgrace
    plot since its much more convenient to zoom in to particular region of the bands.

2. I cannot also do the character plot for bands with spin-orbit coupling when I choose a particular atom
     in case.insp file. This problem doesn't appear for bands without spin-orbit.

I would appreciate if anyone can suggest me how to resolve these problems.

Thanks,
Fhokrul




-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160715/c5e66d04/attachment.html>


More information about the Wien mailing list