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Number of data grids not match with each other

Posted: Thu Oct 11, 2018 7:06 am
by DavidL
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.

Re: Number of data grids not match with each other

Posted: Thu Oct 11, 2018 12:00 pm
by graeme
See if you can set the grid explicitly in your calculation. In vasp, for example, this is with the NGXF, NGYF and NGZF variables.

Re: Number of data grids not match with each other

Posted: Thu Oct 11, 2018 1:28 pm
by DavidL
Dear graeme,

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

Re: Number of data grids not match with each other

Posted: Thu Oct 11, 2018 2:32 pm
by graeme
Sorry, I don't know; you are on your own with Gaussian.