[QE-users] Convergence problem in alloy

[khouini_f at znu.ac.ir]

Hi
I am making a biometallic surface to absorb an organic molecule, first I opt only the biometallic slab structure and then adsorb the molecule on it. My metals are platinum and tin, but unfortunately, when relaxing the adsorption structure, the tin atoms are separated from the composition, and I don't know why. I have done the same calculations for platinum with other metals instead of tin and have not observed this problem.
Thanks for any advice.

I am attaching the image of the structure after relaxation and input calculations.
--khouini fahime,PH.D student
 physical chemistry, university of zanjan
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