ABINIT Discussion Forums

Dear Folks,

I take back what I said. It turns out that the issues I was observing was because of not performing a k-point convergence study each time I increased the cell size. The errors in the force evaluation became too high (~1e-3) for any relaxation to occur.

Thanks,

Mrinal

Dear Abinit Folks, I too am trying to optimize the geometry of a crystal, however for a system with 109 atoms : a 3x3x3 fcc Al cluster with a self interstitial. I am doing this study for the system subjected to volumetric strain from 0% to 25% Tensile. The combination of ionmov=1, amu=28, dtion=400,...