Lammps REBO pair_coeffient

LAMMPS LAMMPS Beginners
1

Hi,
I have just started learning lammps. I prepared an input for MoS2, and I set REBO potential for pair _coeff and pair_style, but I gave this error:

{pair_style rebo
pair_coeff * * MoS.REBO.set5b M S
ERROR: Incorrect args for pair coefficients (src/MANYBODY/pair_airebo.cpp:198)
Last command: pair_coeff * * MoS.REBO.set5b M S}

would you help me to solve this problem?
Thanks

2

There is no syntax error here, so the cause is likely due to something not shown here, and not enough information to give any specific advice beyond having a close look at the documentation for both the pair_coeff command and the rebo pair style and to check out the discussion on how you have to provide the settings correctly for different systems (e.g. with different numbers of atom types).

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3

I used this link:

REBO-MoS2 in Lammps

The enclosed MoS2 potential uses the similar functional forms that are used in the reactive empirical bond order (REBO). Please acknowledge to Dr. Douglas Spearot at University of Florida, whose research group implemented this potential in LAMMPS. A ZIP file which includes the REBO-MoS2 in LAMMPS is available here. For usage of this potential in LAMMPS, add these two lines in LAMMPS input file.

pair_style rebomos

pair_coeff * * MoS.REBO.set5b M S

Publications

“Parametrization of a reactive many-body potential for Mo–S systems”, Tao Liang, Simon R. Phillpot, and Susan B. Sinnott, Physical Review B, 79 (2009) 245110. DOI:10.1103/PhysRevB.79.245110

4

You didn’t use the pair style that this modified rebo potential requires.

Pair style rebo (and airebo) only support the potential files bundled with LAMMPS which only support the elements “C” and “H”, i.e carbon and hydrogen. Just using the different potential file is not sufficient to use the MoS potential since some of the internal functionality in the respective pair styles is programmed to be specific to the elements they are parameterized for.

Since this code has not been submitted for inclusion into the LAMMPS distribution, you have to ask the developer for further help about it.

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5

So Thanks :slightly_smiling_face:

6

We’ll be adding a comment explaining this specific restriction to the manual with the next patch release of LAMMPS.

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