MYP potential for hybrid perovskites

LAMMPS LAMMPS Mailing List Mirror
1

Dears

We have launched a new aspect and research on finding properties of perovskite. The FIELD format of DLPOLY code is available.

So, let me know if anyone knows about “MYP potential for hybrid perovskites” for LAMMPS code.

Sincerely Yours

2

Dears

We have launched a new aspect and research on finding properties of perovskite. The FIELD format of DLPOLY code is available.

So, let me know if anyone knows about “MYP potential for hybrid perovskites” for LAMMPS code.

you can figure out what you need easily by yourself in a few simple steps:

  1. look up the paper(s) describing the potential. you will need that to validate your use of LAMMPS anyway by reproducing results from that/those paper(s).

  2. compare the functional forms described in the publication(s) with those provided by LAMMPS. if they are available, using the potential becomes simply an exercise in converting units and running a few simple tests with pairs of atoms.

  3. build a (few) suitable structure(s) in LAMMPS data files or through the create_atoms command as described in the publications you looked up as part of step 1) and try to reproduce the results. if successful, you have a validated potential.

axel.