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Re: [lammps-users] Building a prismatic region
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Re: [lammps-users] Building a prismatic region

From: Michał Kański <michal.kanski@...2460...>
Date: Tue, 7 Nov 2017 18:06:37 +0000

Visualize your system and check where are the excessive atoms. If they are on the boundary you have to decrease slightly region size, e.g. from 1 to 0.99.


From: Khourshaei Shar, Ali <akhoursh@...6666...>
Sent: Tuesday, November 7, 2017 6:00:33 PM
Subject: [lammps-users] Building a prismatic region

Dear LAMMPS users,

For my monoclinic lattice structure, I have every details, including basis atoms, a, c and Gamma. I managed to successfully enter it into the LAMMPS. However, For making the region I did as below:

So, I read the manual and know what does each components mean. Also, I know that my lattice should have 14 atoms. So when I use the command as " region        Ali prism 0 1 0 1 0 1 ${bx} 0 0  " it gives me 21 atoms which isn't my desire. When I use " region        Ali prism 0 7.5 0 6.5 0 3 ${bx} 0 0 units box " it gives me the correct configuration. But I just chose 0 7.5 0 6.5 0 3 since it gives me the correct number of atoms ( 14 in my case ) but is there any tip on how to choose them especially to have a correct periodicity ?