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[lammps-users] Question on finding correct lattice structure
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[lammps-users] Question on finding correct lattice structure


From: "Khourshaei Shar, Ali" <akhoursh@...6666...>
Date: Fri, 11 May 2018 22:56:34 +0000

Dear LAMMPS users,


I have a unit lattice structure. But, I don't think it was used during calibration of the potential I'm using. Therefore, monitoring its behavior, I'm observing a very high value of initial pressure which cannot decrease during simple minimization using SD method for instance. So, I wonder if there is any suggestion you could please share with me.

Regards,

Ali