Dear all, I've noticed from literature that in modeling adsorption phenomenon, most researchers fix the lower portions of the slab in use whiles allowing, usually the three(3) layers, to relax. Is there any experimental and theoretical physics that serves as a guidance to that or its merely a matter of making the job less computationally expensive.
If its merely a computational resource problem, would it make scientific sense to allow all layers of the slab to relax in such a study if one has enough computational power? I'm sorry if this question may seem off subject regarding the primary focus of this forum. I would appreciate it dearly if answered. Thank you, Kind Regards, Elliot. -- Elliot S. Menkah, AMRSC Research Student - Computational Chemistry/ Computational Material Science Theoretical and Computational Chemistry Lab. Dept. of Chemistry Kwame Nkrumah University of Sci. and Tech. Kumasi Ghana Tel: +233 243-055-717 Alt Email: esmen...@knust.edu.gh elliotsmen...@gmail.com elliotsmen...@hotmail.com _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum