UT theoretical chemistry code forum

npatra2, since siesta uses pseudopotentials in order to replace core electrons, sometimes it's quite a problem to run bader. Best way to obtain consistent resutls from Bader is to allow Bader to see charge's peak on each atoms, and best way to do this it's to have the total charge as sum of core ...

Thanks graeme, the problem is that siesta gives total charge as the sum of ionic+valence instead of core+valence. Now I've tried to run Bader only on valence charges using vozny's util rho2cube that adds artifical core for H, so I should have core+valence for H, and only valence for Si. Maybe it ...

Hello everyone I'm trying to obtain voronoi partial charge using bader, from Siesta cube file. The problem with siesta is alredy known, it uses pseudopotential in order to replace core electron, so the cube file do not contain total charge needed to make bader's analysis. I'm analizing quit large ...