Author Topic: spin density + atomic structure  (Read 2050 times)

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Offline Cyrille

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spin density + atomic structure
« 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

Offline zh

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Re: spin density + atomic structure
« Reply #1 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.

Offline Petr Khomyakov

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Re: spin density + atomic structure
« Reply #2 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.     
« Last Edit: August 31, 2016, 15:57 by Petr Khomyakov »

Offline Cyrille

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Re: spin density + atomic structure
« Reply #3 on: September 1, 2016, 09:38 »
Great thanks, that's too easy:-)

Cyrille