Hello Everyone I am trying to match the parameterisation/calibration of EDIP given in the database with the reference paper.
I have noticed this is 90% same as in the cited paper.Specifically I have noticed calibration for SI Si Si, C C C , C SI SI, Si C C, IS 100 % same as in cited paper while calibration for Si C Si, C C Si, C SI C is different and i couldnt find it in paper, can you suggest me how to varify and understand this particular parameterisation ?
please accept my best regards
Irslan Ullah Ashraf
The EDIP potential files in the LAMMPS potentials folder provide the citation the parameters are taken/adapted from. Your reference is different, so it is not a surprise that the parameters are (partially) different.
Dear Dr. akohlmey
actually I mentioned the sub citation from the main cited paper in the data base. Because in the sub citation I am able to find the parameterisation while in the main cited paper I am not able to find any parameterisation.
best regards
Irslan Ullah Ashraf
In that case, the way to proceed is obviously contacting the authors of the paper(s) or the person that contributed the potential file, if different.
You have to be extremely lucky to find somebody in a public forum like this that has inside knowledge of such a specific aspect of a parameterization. Besides, it is - technically speaking - not really an issue with LAMMPS.