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Re: [lammps-users] [EXTERNAL] Fwd: Assigning BornMayer potential+ ZBL potential
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Re: [lammps-users] [EXTERNAL] Fwd: Assigning BornMayer potential+ ZBL potential

From: "Thompson, Aidan" <athomps@...3...>
Date: Tue, 27 Jun 2017 16:32:53 +0000

There are many, many ways to "smoothly" join potentials together. hybrid/overlay does not do that, it justs adds the potentials together everywhere. A specific example of splicing in LAMMPS is Tersoff with ZBL:


As Axel said, you could follow a similar procedure to construct your own two-body potentials and force functions, and provide them to LAMMPS using the table pair style.





Dear Lammps users,


I am new in the molecular dynamics field, I am trying to simulate radiation damage in Zircon (ZrSiO4). I am facing issues in assigning the potential in LAMMPS. According to the literature, the potential is a Born Mayer potential, coulombic part and the Born mayer potential is joined smoothly to a repulsive ziegler Biersack Littmark (ZBL) for very short range interactions.


My questions please are:


1-Is this type of potential expressed by "Hybrid overlay style" in LAMMPS? if Not; how can I join the ZBL to Born Mayer potential?

2- As per the literature, potential parameters are for Si-O , Zr-O and O-O, and when I add the coefficients for these pairs, I have an error "All pair coeff are not set", so is there a missing information i should I add to lammps?


I hope you can guide me..


Thank you in advance..



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