Optimization of the MoSSe alloy?

structure determination,...

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elia
Posts: 9
Joined: Thu Jun 14, 2018 8:42 pm

Optimization of the MoSSe alloy?

Post by elia » Mon Nov 12, 2018 3:53 pm

Hi Dear ABINIT users,

I want to alloy MoS2 compound with Se atom to construct MoS1.5Se0.5. I replaced one of the four S atoms by one Se atom. But, my optimized calculations could not be converged for atomic positions and lattice constants. I have examined some input files, but these input files could not solve my problem. I would you mind suggesting what should I do?
Thank you so much for your kind attention!
Best wishes.
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