Number of data grids not match with each other

Bader charge density analysis

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DavidL
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Joined: Thu Oct 11, 2018 6:30 am

Number of data grids not match with each other

Post by DavidL » Thu Oct 11, 2018 7:06 am

Dear all,

I've generated Cube charge density files for Bader charge analysis. However, the number of data grids in the 3D data sets didn't match each other when I conducted "subtract from current data" operation by VESTA. Attachment 2 was separated from attachment 1 by Avogadro, and I didn't change any parameters. It is greatly appreciated if someone could tell me what happened. Thank you in advance.
Attachments
attachment3.PNG
attachment3.PNG (13.48 KiB) Viewed 4361 times
attachment2.PNG
attachment2.PNG (50.96 KiB) Viewed 4361 times
attachment1.PNG
attachment1.PNG (184.62 KiB) Viewed 4361 times

graeme
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Re: Number of data grids not match with each other

Post by graeme » Thu Oct 11, 2018 12:00 pm

See if you can set the grid explicitly in your calculation. In vasp, for example, this is with the NGXF, NGYF and NGZF variables.

DavidL
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Joined: Thu Oct 11, 2018 6:30 am

Re: Number of data grids not match with each other

Post by DavidL » Thu Oct 11, 2018 1:28 pm

Dear graeme,

I am using Gaussian 09, so is there any parameters I can set?

graeme
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Re: Number of data grids not match with each other

Post by graeme » Thu Oct 11, 2018 2:32 pm

Sorry, I don't know; you are on your own with Gaussian.

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