Hi Steve,
I am a new user to lammps & going through its manual to use one of Albe potential. The manual says that the tersoff in lammps is designed such way that it reduces to Albe when m=n=beta=1.
However, I noticed the following differences:
- The classical Tersoff potential function describes Repulsion part as F® = A exp**(-lambda1r**)
Whereas Albe potential describe it as [ D0/(s-1) * exp**(-beta (sqrt2s)(r-r0))].**
I want to know how it can be defined to implement it with lammps. Can you kindly advise how can I have lamda1 value.
- In classical tersoff, we have a factor xi to fine tune the mixture. But in Albe paper they have straightaway provided the mixture. How can that mixture be defined in lammps file.
Many thanks for your help.
Kind Regards,
W.B. Rashid
Hi Steve,
I am a new user to lammps & going through its manual to use one of Albe potential. The manual says that the tersoff in lammps is designed such way that it reduces to Albe when m=n=beta=1.
However, I noticed the following differences:
- The classical Tersoff potential function describes Repulsion part as F® = A exp**(-lambda1r**)
Whereas Albe potential describe it as [ D0/(s-1) * exp**(-beta (sqrt2s)(r-r0))].**
I want to know how it can be defined to implement it with lammps. Can you kindly advise how can I have lamda1 value.
- In classical tersoff, we have a factor xi to fine tune the mixture. But in Albe paper they have straightaway provided the mixture. How can that mixture be defined in lammps file.
Many thanks for your help.
Kind Regards,
W.B. Rashid
Aidan can probably answer this.
Steve
Look at potentials/GaN.tersoff to see how Albe's potentials can be
specified using the tersoff pair_style.