UT theoretical chemistry code forum

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?

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.

Thank you very much.