Hello everyone,

I'm an MS Windows user and I'm having problems.

I want to adsorb (molecular dynamics) molecules onto clay surfaces, to do this I've optimised the surfaces (kaolinite and montmorillonite that I've imported onto AMCSD) with CASTEP and Dmol3 but they don't converge. After a few days, the calculation stopped.

I just repeat the procedure with the convergence criteria from the articles but still no convergence.

Any help would be greatly appreciated.

Yours sincerely