EDIP for multiple element (SiC)

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1

Dear LAMMPS dev,

I am currently build the parameters for EDIP SiC from Pizzagalli paper. what I understood from tersoff and sw paper, in three body term (Si SI C, C Si C, C C Si, and Si C Si), all their two body parameters are defined as zero. But in the potential file, when i switched the C C C location with Si Si Si location, both simulation will give me two totally different answer. How could this happen?

CSi.edip (1.18 KB)

SiC.edip (1.2 KB)

2

I suggest you ask the author of pair_style edip, listed
in src/USER-MISC/README, since it is in a USER
package.

Steve