Dear Experts I have done PBE calculation (5% rmt reduction) with -fc 1 and the forces on the Oxygen atom become sufficiently small.
Then I did mBJ (0,1,2,3 options) calculation (without -fc as mBJ is potential) and what I see is the total forces are showing as partial forces. However the forces are zero on Ag and Al while ~-68-70 on Oxygen. I know from my past discussion that the forces in both cases will differ but the two word :FOR003: 1.ATOM xxx xxx xxx xxxx total forces in case of PBE (-fc 1) :FOR001: 1.ATOM xx xxx xxx xxx partial forces in case of PBE (-fc 1) +mBJ. In the original BJ potential I am getting total forces at the end not the partial forces. Is it ok? Sincerely Bhamu _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://firstname.lastname@example.org/index.html