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Re: [lammps-users] Simulation of monoclinic crystal
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Re: [lammps-users] Simulation of monoclinic crystal


From: Navdeep Singh <navdeep79@...24...>
Date: Sun, 3 Sep 2017 12:22:45 -0500

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

Best Regards,
Navdeep Singh


On Thu, Aug 31, 2017 at 5:14 PM, Baig abdullah Al muhit via
lammps-users <lammps-users@lists.sourceforge.net> wrote:
> 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
>
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