ionic optimization convergency

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Jamil Missaoui
Posts: 2
Joined: Wed May 23, 2018 11:17 am

ionic optimization convergency

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

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

ebousquet
Posts: 372
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: ionic optimization convergency

Post by ebousquet » Wed Dec 05, 2018 10:19 am

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

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