Displaying electronic structure in OpenDX: bulk silicon example

Research
Teaching
Publications
DensEl
ParaDens
Conquest
Links
Home
 

I've run a simple example for bulk silicon (eight atom orthorhombic diamond cell) and put the files here. All files are combined in a gzipped tar file for smaller storage and download.

  • The tar file is here. You can extract it with ``tar zxvf BulkSi_example.tgz'' (without the quotes).
  • The command to generate these files is ``convertCHG CHGCAR_bulkSi BulkSi 0'' (without the quotes).
  • You should enter the file BulkSi.dx into the dialog box asking for charge density (not BulkSiCHG.dx, however tempting that looks !) and the file BulkSiXYZ.dx into the coordinate box.

The result was the image below (after I'd used the network IsosurfaceAndAtoms.net from the menu ``Run Visual Programs...'', I put in the files, changed the isosurface value to 0.25 and on the Image window used Options and View Control. I chose Reset in the bottom right, and then Set View to ``Off Bottom'').

Contour plot of bulk
      silicon charge

Valid XHTML 1.0! Valid CSS!

David Bowler