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ionic optimization convergency

Posted: Fri Nov 16, 2018 10:43 am
by Jamil Missaoui
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

Re: ionic optimization convergency

Posted: Wed Dec 05, 2018 10:19 am
by ebousquet
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