For geometry relaxation we will define the MD.MaxForceTol to certain value such as 0.04eV/ang .
Anyone know how can I find the force error on each atom for certain step? thank you,
For geometry relaxation we will define the MD.MaxForceTol to certain value such as 0.04eV/ang .
Anyone know how can I find the force error on each atom for certain step? thank you,