Dear All I'm attempting to calculate the adsorption energy Sulfur (Monolayer coverage= 0.444) in 4-layer slab of Ni2P(001).The clean surface of Ni2P(001)(without Sulfur adsorbate) is converging well, but my problem is that the complex system (Sulfur + slab)is not converging even after 200 step. I've visualized the system in XcrysDen , and every thing looks fine.Is there any distance regulation for placing multiple adsorbate atoms in the surface ?Please help me , what is wrong with my input file attached ? Please find My input file ATTACHED
input file
Description: Binary data
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