UT theoretical chemistry code forum

I computed again the ethylene molecule with a different orientation of this
molecule in the cell: I turnt the molecule inside the cell so that none of its
symmetry planes were aligned with the cell's walls. Bader charges seem now to
be more reasonable.

# X Y Z VORONOI BADER % MIN DIST ...

My initial CHGCAR had a 180^3 grid.

Hello,

Thank you for your reply. I tried again with a 360x360x360 mesh in a 18x18x18 periodic cell. I get an error message: "Segmentation fault". I tried in three different computers.

Should I try in a smaller cell or a in a computer with larger memory?

Thank you.

MCV