UT theoretical chemistry code forum

Hi !

Thanks for the tip ! You are right. I checked atom types once but obviously I made a mistake and therefore I tought that the charge transfer is only 0.3 electrons/atom.

Best regards,
Karoliina

Dear Depelopers,

When I run the bader program for bulk MgO using cube files created by dacapo,
I obtain:
# X Y Z VORONOI BADER % MIN DIST
------------------------------------------------------------------------------------------
1 0.0000 0.0000 0.0000 6.9072 6.2948 11.2407 1.4523
2 4.0629 4 ...