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.
Optimization of the MoSSe alloy?
Moderator: bguster
Optimization of the MoSSe alloy?
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- tbase3_3111 (3).pdf
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- tbase3_222(4).pdf
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- tbase3_333 (5).pdf
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