help with pair_coeff pair_style entries

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1

Dear all,

I have a problem with setting hybrid potential style. There are two atom
styles : Ni and Co. I want to use eam/alloy potential
(NiAlH_jea.eam.alloy) for Ni-Ni interaction. The Co-Co and Ni-Co
interactions I use the NiCo.set(from tools/eam_database).

I use the following commands in my script

pair_style hybrid eam/alloy
pair_coeff * * NiCo.set Ni Co
pair_coeff 1 1 NiAlH_jea.eam.alloy Ni NULL

I got the error
ERROR: Pair coeff for hybrid has invalid style

Any suggestions are appreciated.

2

Dear all,

I have a problem with setting hybrid potential style. There are two atom
styles : Ni and Co. I want to use eam/alloy potential
(NiAlH_jea.eam.alloy) for Ni-Ni interaction. The Co-Co and Ni-Co
interactions I use the NiCo.set(from tools/eam_database).

I use the following commands in my script

pair_style hybrid eam/alloy
pair_coeff * * NiCo.set Ni Co
pair_coeff 1 1 NiAlH_jea.eam.alloy Ni NULL

this is a totally messed up input. please read the documentation.

apart from that, i cannot work. you cannot do a hybrid
between two sets of the same family of a potential and
even more so, it is a _very_ bad idea to do so with a
manybody potential the way you seem to attempt.

axel.