QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: marmotte on December 3, 2013, 12:54

Title: primitice cell and conventionnal cell
Post by: marmotte on December 3, 2013, 12:54

Dear ATK team,

From the VNL builder, how I can show the conventional cell  from the primitive cell, used by defaut ?  I need also to show a conventional cell when I plot in 3D or contours the isosurface for spin-density or charge difference density.
Thank you

Title: Re: primitice cell and conventionnal cell
Post by: Anders Blom on December 3, 2013, 15:25

This is not so easy as it may appear. You can of course always convert the cell to conventional via Bulk tools>Supercell and click the Conventional button (+apply). But then you would calculate also the conventional cell - which on the other hand would be the only way to get the data you mention shown for the conventional cell. It's not so easy to just convert the results (3D data like charge density) to conventional, or at least it's not a functionality we have today.

What you can do of course is overlay the conventional geometry on the data plotted for the primitive cell, in case that makes sense for your purposes... Then just plot the data in the Viewer, and drop the conventional geometry onto the open scene window.