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 4.0629 0.0...