Regarding Potential Problem

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1

Hi,

I was trying to simulate my structure which has 4 type of atoms ( Cu, Cu , H and W). I was using bop for Cu-Cu-H interaction while for other interactions I was trying to use eam/alloy. Here the CuW.set is the file I created using Cu and W eam potential files. Actually I was not finding enough literature on the potential files. When I tried to run this it was saying Incorrect args for pair coefficients for the 2nd pair_coeff command. Can you please help me on this purpose? My code for potential is given below:

pair_style hybrid/overlay bop eam/alloy eam/alloy eam/alloy
pair_coeff * * bop CuH.bop.table Cu Cu H NULL
pair_coeff 1*2 4 eam/alloy 1 CuW.set
pair_coeff 3 4 eam/alloy 2 potential-WHHe-EAM1.eam.alloy
pair_coeff 4 4 eam/alloy 3 W_zhou.eam.alloy
Thanks in advance!
Joy

2

There are two problems here. Your syntax for the eam/alloy pair coeff commands is incorrect. They need to use the * * notation and mapping the types. Also, using pair style hybrid/overlay makes no sense. This would have to work with pair style hybrid or not at all.

More importantly, however, you are still making the same conceptual error, that I explained to you before. You cannot mix and match MANYBODY potentials the way you aim to be doing. Even, if you make a syntactically correct input, the resulting calculations will be bogus.
For EAM styles, for example, you are missing the contributions to the embedding energy of the nonincluded atom types by sectioning the parameters into separate potential files.

Axel.