atoms overlapping

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1

Hi everyone,

I aways get atoms overlapping after initial minimization. The atoms in the intial geometry are not overlapping.How can I solve the problem?

Thanks,

Wu Minbo

data.casglass1 (26.6 KB)

in.casglass (1.8 KB)

2

Dear Wu Minbo,

Do you want to remove overlapping? If this is the case, I use dpd potential or the soft cosine potential to gradually remove overlapping atoms during initial equilibration. I typically simulate this under the nve ensemble instead of nvt or npt ensemble.

Sincerely,

Masato Koizumi