> Dear Andrei Postnikov, > I am sorry if my words were confusing. Actually, it is not the matter > of imitating at all. I just wanted to know if having supercell for some > systems like bulk hexagonal helps to get better answers.
Dear Catrina, OK, so you do not care about constructing supercell as such, but about getting "better answers". In which sense, then, do you have "bad answers" and can there be other possibilities to improve them? You see, increasing your system by 6*6*2=72 times is not for free (in terms of memory and time), so again you should be sure that this would really make sense... In relation with your remark about "better answers" I can only comment that, sometimes, orthogonal (or nearly) supercells behave slightly better (with respect to MeshCutoff convergence) than their more prolate prototypes, e.g., fcc can be sometimes better treated with cubic cell of 4 motives than as the primitive fcc cell, for whatever reason... Just a non-systematic observation... > Again, I insist, it is not the matter of imitating at all, just wanted > to know if there's a helpful method to get reasonable parameters for > hexagonal systems, especially those which are abit unstable. Again, I do not understand your problem. Why cannot you just take hexagonal system as it is and go ahead? Best regards, Andrei
