Charge Density Difference

[Merkartal]

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]

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]

Thank you very much.