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[lammps-users] sigma5 boundary as in tutorial
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[lammps-users] sigma5 boundary as in tutorial


From: Keshab Bashyal <kbashyal@...3211...>
Date: Mon, 23 Oct 2017 16:03:56 -0500

Dear sir, 
I am new to lammps and I am not sure if the queries regarding the input script is addressed here. I am trying to create a sigma5 boundary for Cu-bicrystal. There is an example of sigma5 boundary in Al-bicrystal in the tutorial. 

https://icme.hpc.msstate.edu/mediawiki/index.php/LAMMPS_Help3

I changed the lattice parameter and the potential only in the tutorial so that I can create similar 
boundary in Cu. I could not get the correct GB energy which is supposed to be around 925 mJ/m^2. I am getting very very high GB energy (4600 mJ/m^2) for Cu-bicrystal. 
Could you please suggest anything regarding this.

Thank you.