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Dear all,

I tried to perform an ionic optimization for my system of transition metal dichalcogenides MX2, with an impurity of a molecule of oxygen. the problem is that it works well and converges with Sulfur (S) and it doesn't converge with Tellurium (Te) (i.e. the chalcogen atoms X) with the same type of pseudopotential and the same input variables. My question is the following: Is it any suggestion to solve this problem?

Thanks in advance
Jamil

Dear Jamil,
Is it a convergence problem in the electronic SCF (and thus the relaxation can not be OK) or in the relaxation only?
Best wishes,
Eric