I am working on simulation of CO₂ adsorption in montmorillonite clay using GCMC in LAMMPS. I have built the clay model in Material Studio and converted the CIF file to LAMMPS format using Ovito, but the generated LAMMPS data file is not working correctly. As I am new in lammps, I can’t understand what the problem and how can I solve it.
I imported your CIF file into OVITO and exported it as a LAMMPS data file. The resulting file appears to be valid and loads correctly in OVITO.
However, the data file you provided cannot be opened in OVITO and seems to be invalid. I noticed that your file includes the header “(written by ASE)”, while the one generated by OVITO includes the header “# LAMMPS data file written by OVITO Pro 3.12.1”. This suggests that some additional post-processing may have been performed on the file.
Could it be that this post-processing step introduced the error?
After some investigation, I found that your file is missing a required empty line after the “Atoms” keyword. Adding this newline allows OVITO to read your file.