[Wien] Unable to achieve required force convergence in structure optimization

[Hu, Wenhao]

Dear all:

I met a problem when I use MSR1a method to determine equilibrium structure of my lattice. The convergence I want is 0.5mRy/au. But when I check the scfm file, the force on some specific atoms can be as large as 2 mRy/au. This problem remained even after I repeatedly ran my calculation for several times and lower the convergence from 0.5 to 0.2. Can anyone give me any suggestions?

Thanks in advance.
Wenhao