[QE-users] slab surface doesn't converge after doubling the adsorbate monolayer coverage

[Omer Mutasim]

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
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