Hi Chima,

When I last used LAMMPS a few years ago, I don't think it had built-in features for generating SQS structures. If that is still the situation today, then it might be easiest to use a tool external to LAMMPS, like the ATAT code you mentioned, to create an fcc SQS structure in that and then simply transplant the column with atom types information into your LAMMPS structure file.

Hello Peter,

Thanks a lot for your suggestions.

Ayobami Daramola thanks a lot for your reply. Just wondering if there is a possibility of producing the fcc high-entropy alloy structure directly from atomsk without having to go through atat bestsqs.out file to poscar file to atomsk and then to lammps data file. Any idea??? Read about polycrystal command in atomsk.

Just saw this site/tool (https://nanohub.org/resources/30839/supportingdocs) that can generate sqs structures for high-entropy alloys. It can convert the results straight into lammps data file. Ayobami Daramola please how effective is this tool in obtaining lammps data file?

Ayobami Daramola Thanks a lot for this great favour.

If you need more help on DFT calculation, inbox me.

Uttam Bhandari I sure will, thanks a lot.

Hi Chima. You can make such a file very easily using the Atomsk software directly

https://github.com/pierrehirel/atomsk/.

In fact the file generated in Atomsk by a lmp extension can be read in LAMMPS directly via read_data command and work smoothly. i just did and see some nice dislocations in HEA.

Saurav Goel thanks a lot for your comment. You are correct; I have been able to achieve what I wanted via atomsk. Thanks a lot for the link. I have atomsk installed in my system and have used it to create my lammps datafile. The headache now is on how to obtain an interatomic potential suitable for my work. Any idea please? I am currently working on how to obtain a modified embedded atom method (MEAM) potential for my high-entropy alloys.

I used EAM as MEAM2NN in LAMMPS seems to have issues and it not working rightly.

Saurav Goel I doubt if what you have done will work because they are two different potentials. Wondering if there is an easy way of determining the cohesive energies of binary alloys; any idea?

Hi Chima

I don't know what you mean above. It is obvious they are two different potentials. I didn't say that I have converted MEAM2NN to EAM, I said I used EAM which is another available potential separate to MEAM2NN. Finding cohesive energy between the two atoms should be easy using the same procedure described here: (Article Designing nanoindentation simulation studies by appropriate ...

Saurav Goel I guess I misunderstood your reply. My thinking was that you used eam potential as meam 2nn potential. Thanks for the clarification and the attached paper.

Thanks Chima. Keep posting how you get on!