Dear allI'm trying to study the effect of monolayer coverage (ML) on adsorption energy for Sulfur on Ni2P surface (2x2x2). The complex system ( one S adatom +slab) (ML=0.25) does converge well , however after increasing the coverage to ML=0.5 (two sulfur adatoms + slab), the system doesn't converge at all. Can you explain why the system doesn't converge after placing another sulfur adatom ? Attached is my input fileRegards
ml_0.5.in
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