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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: Wed, 8 Nov 2017 13:41:29 +0000

In theory - yes, but if there are atoms exactly on a boundary of the unit cell, it is possible they will be created twice - at their original positions and shifted by a unit cell length. Changing 1 to 0.99 in the region command should prevent that. I can't really help more, without actually seeing the unit cell.


Michal


From: Khourshaei Shar, Ali <akhoursh@...6666...>
Sent: Tuesday, November 7, 2017 8:19:39 PM
To: Michał Kański; lammps-users@lists.sourceforge.net
Subject: Re: Building a prismatic region
 

Thanks Michal.  But, I think you didn't get my point completely. If I use " region        Ali prism 0 1 0 1 0 1 ${bx} 0 0  " then I think it means that I will have one prismatic lattice structure, since I didn't use " units box " But it gave me 21 atom and I know that I have to have 14 atoms. Your answer will be working on " region        Ali prism 0 7.5 0 6.5 0 3 ${bx} 0 0 units box ". But, what about the other command? 

Ali


From: Michał Kański <michal.kanski@...2460...>
Sent: Tuesday, November 7, 2017 1:06:37 PM
To: Khourshaei Shar, Ali; lammps-users@lists.sourceforge.net
Subject: Re: Building a prismatic region
 

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.


Michal


From: Khourshaei Shar, Ali <akhoursh@...6666...>
Sent: Tuesday, November 7, 2017 6:00:33 PM
To: lammps-users@lists.sourceforge.net
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 ?

Ali