Dear Lammps users,
Please I have a question.
I used a CIF file for generating a unit cell by VESTA and then used "replicate" command to create my supercell, however when I ran my system for I always get (-nan ) as an output for all my parameters and when I replicated the unit cell by packmol I started to get results.
Is there any reason for that?
Please find the attached cif,data and log files.
Thanks in advance