Simulation of monoclinic crystal

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1

Hello everyone,

I am simulating tobermorite 14angstrom in LAMMPS. I built the geometry by VESTA and then Moltemplate. As tobermorite is a monoclinic crystal, the gamma angle is 123 degrees. So, the unit cell is very much skewed. I used triclinic cell in LAMMPS. The tobermorite also consists of water molecules. But it seems that one of the OH bonds is very long, almost encompassing the entire unit cell. Is it because of the skewed unit cell? Is there any way I can make the supercell orthorhombic?

Regards,
Baig

2

You can try using aconvasp to manipulate your unit cell.
http://materials.duke.edu/awrapper.html

Best Regards,
Navdeep Singh