COMB3 bulk structure optimisation

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Dear Lammps users,

I am trying to global optimise a structure as a test run e.g. ZnO.

I am not sure whether this input file is correct to do that so or not.
In my opinion it is wrong because the below input file produces positive energy structure, which is 33.5442 eV.
However, I am not sure which command is wrong and which command I have to add.

Could you please inspect the input file?

%input file:

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always visualize your system. you should see, if your structure is what you think it is. i suspect it is not.

your atoms are unphysically close. you are using metal units and thus there is just 0.375 angstrom distance between them. that doesn’t seem right.

also, keep in mind, that LAMMPS is not a QM code. so really tiny systems like in QM packages don’t make much sense.

axel.