[Wannier] Can wannier90 plot two wannier orbitals in a same xsf file?

Jonathan Yates jonathan.yates at materials.ox.ac.uk
Wed Sep 17 12:08:01 CEST 2014

On 17 Sep 2014, at 02:19, Houlong Zhuang <zhuanghl at gmail.com> wrote:

> For example, instead of showing Gaas-orbitals 1 and 3 in separate xsf files. Is there any method that can overlap the two plots.

 It’s been a long while since I looked at this, but my memory is that Xcrysden cannot plot two orbitals at the same time (maybe it can plot the sum of them, but that is not the same thing).

 It might be worth looking at Jmol. The main author of Jmol added support for reading xsf files a couple of years ago, and it should have no problem plotting multiple Wannier functions. It can also plot fermi surfaces from a bxsf file, and can map properties onto that plot (e.g. one could colour code a fermi surface with the magnitude of the fermi-velocity).
 The only downside with Jmol is that it can be tricky to work out the commands you need to do things. It has a very powerful scripting language to give you quite precise control. However, the Jmol user list is very helpful. I have been meaning to write some notes on using Jmol to do Wannier visualisation, but I’m afraid this is not going to happy anytime soon. But perhaps someone would be willing to write some notes we could share.
 My final thought is to remind users of the w902pov tool included in the 2.0 release. This is for producing ray-traced isosurfaces from xsf files.


Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK
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