Max 51.361958 constrained
Max 166.658314 constrained
Max 62.424118 constrained
Max 49.600014 constrained
Max 95.853952 constrained
Max 169.579737 constrained
Max 247.003219 constrained
Max 174.957175 constrained
Max 153.050047 constrained
Max 145.112141 constrained
Max 169.039529 constrained
Max 192.304899 constrained
Max 217.270817 constrained
Max 242.017945 constrained
Max 265.751754 constrained
Max 290.308155 constrained
Max 314.506444 constrained
Max 339.157975 constrained
Hi Rom,
You might want to add some more info to your question; the exact forces don't tell us much about what you have done! :D
But on a "general principles" basis, high forces means you are far from equilibrium - and your initial force is very high, which can cause certain minimisation algorithms to have problems.
Your first step should be to check your initial geometry in a visualiser (my favourite is vesta, but any one will do!), and see if there are any atoms which are too close.
If that looks ok, try tightening your basis set convergence and so on; it could also be unphysical forces due to incompleteness if you are doing a quick and dirty calculation, but as per my first point, without knowing more it would be hard to say!
Hi Robert,
Thank you for your comment. I got Fe.cif hexagonal structure from material project and i did 2x2x2 supercel and vacuum in the vesta. You can see the attached fe.fdf. When i use MD.variable .true. the relaxed structure is distorted and the cell vector increases too much. But if the MD.variable is false the force can easily converge. My plan is to get optimize structure of Fe(100).
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