Charge Density Difference

Bader charge density analysis

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Merkartal
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Joined: Sat Dec 15, 2018 2:11 pm

Charge Density Difference

Post by Merkartal » Sat Dec 15, 2018 2:33 pm

Dear Baders,

I try to find charge density difference between the two structures which one of them is slightly distorted by pressure. I am a SIESTA user. So, I successfully generate the "Grid.cube" file from ".STRUCT-OUT" by using "g2c_ng" program. The program gives a default grid size, and i am not able to adjust the size of grid-mesh. So, when i tried to visualize the charge density difference by VESTA, unsurprisingly i get following error message: "Number of data grids in the 3D data sets do not match each other."

any suggestions?

graeme
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Re: Charge Density Difference

Post by graeme » Tue Dec 18, 2018 6:29 pm

If you can't get SIESTA to generate grids with the same number of points in your two calculations, then I would suggest looking for a script or math software to re-grid one of the data sets to be the same as the other. I did a quick search and found a free program as well as a python module which has this capability.

Merkartal
Posts: 2
Joined: Sat Dec 15, 2018 2:11 pm

Re: Charge Density Difference

Post by Merkartal » Wed Dec 19, 2018 9:49 pm

Thank you very much.

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