About EDIFFG, energy or force?
Posted: Fri Sep 17, 2010 12:29 pm
hi, everyone, when setting the ionic convergence in the ionic relaxation, energy or force, which one should we better choose?
Sometines, when the energy is converged the force is still 0.09 eV/ang or more.
And EDIFFG=-0.01 is accepted considering force as convergence.
Can you give me some suggestions? Thank you so much!
Sometines, when the energy is converged the force is still 0.09 eV/ang or more.
And EDIFFG=-0.01 is accepted considering force as convergence.
Can you give me some suggestions? Thank you so much!