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Re: [lammps-users] creating grain boundary using two supercell
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Re: [lammps-users] creating grain boundary using two supercell

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 6 Nov 2017 07:40:29 -0500

On Sun, Nov 5, 2017 at 9:09 PM, Keshab Bashyal <kbashyal@...4156...1...> wrote:
Dear lammps user, 
I have created two supercells of Cu with different orientations. The two files I have created using xtal are top_cu.lmp and bottom_cu.lmp. I can use read_data command to read both files.The dimension of both the supercells are 6*11*5. 
 Can I set up grain boundary using region command? 
Could you please suggest a way to initiate a grain boundary. I know I have to delete the overlapped atoms later on. I am confused in initializing the boundary. 

​this seems to be primarily a conceptual problem and not a LAMMPS specific issue. thus i would suggest, you discuss this first with your adviser or senior/experienced colleagues. in fact, this recommendation is almost always the better approach unless you are running into a technical issue with LAMMPS.


Thank you.

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Dr. Axel Kohlmeyer  akohlmey@...12...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.