UT theoretical chemistry code forum

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!

Use the force, Luke. 0.01-0.05 eV/Ang is reasonably well converged; 0.001 is pretty much the best you can do.

[quote="graeme"]Use the force, Luke. 0.01-0.05 eV/Ang is reasonably well converged; 0.001 is pretty much the best you can do.[/quote]

Thanks, graeme! You mean in the ionic relaxations the force between 0.01-0.05 eV/Ang is well converged, right? And I remember in the past posters you suggested the force of 0.01 eV/Ang in the NEB caculations. Can the force be larger than 0.01 eV/Ang, such as 0.02-0.05 eV/Ang? In some cases, you know, the convergence is so difficult. Many many many thanks!