I am working on code for an alloyed material with three different atoms. Element X will hold the same lattice positions within the unit cell. Element Y and Z will alternate lattice positions at random but maintain a constant molar ration. I believe the answer lies within the create_atoms command and subset keyword. I would appreciate some incite. Thank you.
There really isn’t much to recommend besides encouraging you to carefully study the documentation, make some experiments and see if you can make it work.
Short of finding somebody that is reading here, willing to respond, and has done exactly what you are trying to do (which is not 100% certain what it is exactly from your description), there is not much else that can be done and finding a person that matches all those conditions is rather unlikely.
I figured out that you can use a third party software, atomsk, in order to create your material file. Where you initialize the lattice in the lammps script you read the created atomsk file.
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Thanks for reporting back. Hopefully this can help others that run into similar issues.
I had been tempted to recommend Atomsk, but since I don’t know it well and didn’t fully understand what you are after, I didn’t want to send you one a wild goose chase with a recommendation. It is reassuring to see that Atomsk fits the bill.
In general, it is much easier to build geometries with external tools, since they don’t need to operate in parallel like LAMMPS and thus have all information about the entire system always available (which LAMMPS does not).