Dear User,
The expression of this potential is
U®= ZaZb/r +Hab/r- 1/2(alphaZa^2-alphabZb^2)*exp^([-r/r_4s]/r^4
by ignoring three body term.
Kindly guide me how to build this potential in LAMMPS for GeSe2 or GeSe?
If have any user input file for this potential kindly share with me.
Thanks in advance for all user kindness.
Regards,
Abbas
Dear User,
The expression of this potential is
U(r)= ZaZb/r +Hab/r- 1/2(alpha*Za^2-alphab*Zb^2)*exp^([-r/r_4s]/r^4
by ignoring three body term.
Kindly guide me how to build this potential in LAMMPS for GeSe2 or GeSe?
If have any user input file for this potential kindly share with me.
all directly available functional forms for potentials in LAMMPS are
listed in the documentation and for pair-wise additive potentials of a
generic functional form, you can also use tabulation. if there still isn't
a match, you will have to program a custom pair style.
figuring this out is not the job of the mailing list, but that the one of
the individual LAMMPS user. if you feel, that you are not up to the task,
the recommendation is to find a collaborator that is (and then, of course,
share the credit for the resulting work).
axel.
This appears to be a special case of the 2/body/3body potential developed by Vashishta and co-workers. This means that by carefully reading this doc page:
http://lammps.sandia.gov/doc/pair_vashishta.html
and using some tedious but not difficult arithmetical manipulations, you will be able to construct a suitable set of parameters for LAMMPS. I suggest calling the file GeSe.vashishta.
NOTE: If you post questions like: “Can someone tell me how to convert from alpha to D?” you will be wasting your time and everyone else’s.
NOTE: Conversely, if you succeed in constructing GeSe.vashishta that matches the published results, we will be happy to add it to our list of validated potentials, with you name in the header.
Aidan