Hi,

I am looking to perform an adsorption study of CO on palladium and iron alloyed palladium. I have complication when I submit a job for Fe related documents. The job would either randomly fail (scf failed to converge) or successfully complete. The failed job will eventually complete after multiple submissions. My surface consist of 2x2x5 of metals (Pd ot Pd+Fe). With Pd+Fe alloyed surface, only 1 Fe atom is incorporated into the first layer with the bottom 4 layers as Pd. Incorporating a second Fe atom into the second layer (relaxed) will cause the system to fail to converge. Is there a trick to working with Fe systems?

The settings are enclosed in the attachment for review. 

Thanks,

Tao