QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Cyrille on August 31, 2016, 14:37

Title: spin density + atomic structure
Post by: Cyrille on August 31, 2016, 14:37

Dear all

I want to plot the spin density superimposed with the atomic structure.
Is there a way to do this?
I can only manage to represent separately the atomic structure and the spin density but I could not find a way to show the position of the atoms on the spin density.

Thanks in advance

Cyrille

Title: Re: spin density + atomic structure
Post by: zh on August 31, 2016, 15:40

You can write and spin density and atomic position into a Guassian cube file, and then visualize the cube file by using VMD. In this way, the spin density and atomic position both can be shown.

Title: Re: spin density + atomic structure
Post by: Petr Khomyakov on August 31, 2016, 15:50

You can do it in the Viewer. You may  open the spin density in the Viewer first, and then drag-and-drop your atomic structure (gID000) from the LabFloor onto the Viewer.     

Title: Re: spin density + atomic structure
Post by: Cyrille on September 1, 2016, 09:38

Great thanks, that's too easy:-)

Cyrille