[lammps-users] Tersoff potential file of lammps used with units real

Dear all,

I need the SiC.tersoff file for units real. Should I modify the two parameters B and A to 7995.092 and 32137.181, respectively? Those are obtained through multiplying the primary parameters by 23.060549. And are there any other modifications needed? I found the results got by the new parameters for units real were different from those from the parameter file for units metal in lammps.
Thank you!


Every parameter in the potential file that has units (as opposed to
will need to be changed if the units are different for metal vs real.

If you do this correctly (to high precision), and then run an input
script with similar changes for every parameter that has a unit,
you should produce output that is identical between the 2 runs
(assuming you also do the unit conversion on the thermo output).


2008/5/30 叶 <[email protected]>: