Hi,I am doing force minimization of graphene and after first iteration the C-C bond length is about 2.8 ang but the optimal bond length is 1.38 ang even after 40 iterations still the value is about 2.8 ang i donot know what is going on. Can any one help in this regard. I have attached the input.
With regards hakkim
GRA.fdf
Description: application/vnd.fdf
