Visualising bader volumes

Bader charge density analysis

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Vishal
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Joined: Wed May 16, 2018 5:08 am

Visualising bader volumes

Post by Vishal »

Hello Everyone out there,

The bader code when run gives bader volume as one of the output. So there must be a 3d surface associated with it right. I tried tracing out the surface but my algorithm was too primitive. So my question is, is there a way to actually visualise the bader surfaces that contain the different atoms ?

graeme
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Re: Visualising bader volumes

Post by graeme »

Yes, you can write a charge-density-like file containing the atomic volume numbers (-p all_atom) or for a single atom (-p sel_atom). Then you can visualize the volumes using an appropriate choice of your isosurface value.

Vishal
Posts: 7
Joined: Wed May 16, 2018 5:08 am

Re: Visualising bader volumes

Post by Vishal »

Hello Professor Graeme and Daniella,

Thanks for replying.

I have charge density file for O2 molecule.

Here is the Google drive link.
https://drive.google.com/a/smail.iitm.a ... p=drivesdk

Also the kind of surface I'm looking isnt isosurface at constant charge density value. Rather the surface which has points of charge density maxima along different possible directions. I believe this surface is the bader surface. Please correct me if I'm wrong.

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