Bug in SiC Tersoff/ZBL? Incorrect Lattice Parameter after minimization

Hi All

I was testing SiC potentials available in lammps potentials directory using the examples/ELASTIC formulation for doing so. I believe there is a bug in the lammps SiC.tersoff/zbl parameter file somewhere based on incorrect reproduction of lattice parameters at T=0K.

  1. The tersoff/zbl potential gives incorrect lattice parameter of 4.2796A after minimization.
  2. SiC_Erhart/Albe.tersoff potential tested gave a lattice parameter of 4.3593A after minimization (which is closer to the T=300K lattice parameter of 4.3596A)

Is there anything amiss with that may be causing this issue?

I have attached a elasticDOTtgz file (please replace DOT with . since gmail sometimes flags tgz files as security/virus/spam) and open using
tar -xvzf elastic.tgz

Warm Regards


elasticDOTtgz (42.1 KB)