Dear AllI'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
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.
Dear AllI'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
