I am new to the quantum espresso and LAMMPS program. I wish to make nanocluster of Bismuth. Is it possible generate a structure of Bismuth nanocluster using either quantum espresso or LAMMPS? If so, how?
Hi Keshav Kumar Singh ,
Check this --> https://atomsk.univ-lille.fr/tutorials.php. Might be useful. You can write the configurations in different formats, including LAMMPS and DFT codes.
thank you Vladimir S. Myasnichenko sir for your reply.
I want to model larger clusters (for example about 50 to 70 atom) since they are more likely t be symmetric and stable. after making structure I will be studying its interaction with small organic molecules.
Now until I have any structure prepared beforehand, I cannot prepare XYZ file. I can only prepare very few structure manually so I cannot be sure that I haven't left any possible and more probable structure. That is why I asked that question. Can you help me with this problem
Dear Keshav,
You may very easy to generate any structure ready to use with LAMMPS within LatGen. Just look at the: https://code.google.com/archive/p/latgen/downloads
If you have some questions, just text me on private.
Hope it helps,
Beat wishes!
thanks Kostadin Georgiev Gaminchev for your reply and sorry for late response. I will try LatGen and see if work for my use case.
Structures can be created using any modeling software like Vesta, after which you can equilibrate them using LAMMPS or QE but for small systems, LAMMPS might not give you the accuracy, you can go for QE for small systems.
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