Regarding visualization of Al and O atoms

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1

Dear Lammper,

I made an Al2O3 cluster with LAMMPS as per the attachment. I am trying to specify AL atoms in blue and atoms in red.

So, I modified create command from "create_atoms 1 region particle " to “create_atoms 2 region particle basis 1 1 basis 2 2” but I faced with invalid basis setting error in create_atoms command !

the basises have been defined in fractional coordination as below:

lattice custom 5.12000 a1 5.12000 0.00000 0.00000 a2 2.91618 4.20836 0.00000 a3 2.91618 1.52714 3.92150 &
basis 0.35216 0.35216 0.35216 basis 0.94376 0.25 0.55621

I was wondering if you could tell me where is the problem.

Regards,

alumina particle.jpg

2

How many atom types did you allow for when you created the simulation box?

I faced with invalid basis setting error in create_atoms command !

A note to everyone. Just include the actual verbatim error message (including

the file/line #) that LAMMPS generated. Don’t give your translation of it.

Since you didn’t do that, I can only guess why LAMMPS gave some kind of error.

Steve