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[lammps-users] question about potential energy
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[lammps-users] question about potential energy


From: ehsan gowdini <ehsangowdini@...24...>
Date: Wed, 18 Apr 2018 14:49:16 +0430

Hi all user

in my simulation I use the EAM potential for metal-metal interaction
and Lennard-Jones potential for carbon-metal interaction

I use these command for them


1)
pair_style      eam
pair_coeff 2*2 2*2 Au_u3.eam

pair_style      lj/cut 14.0
pair_coeff * * 1 1
pair_coeff 1 1 0.10492547 1.7155
pair_coeff * * 1 2
pair_coeff 1 2 0.048427138 1.41964710735663


2)
pair_style     hybrid lj/cut 14.0 eam
pair_coeff      2*2 2*2 eam Au_u3.eam
pair_coeff      1 2 lj/cut 0.048427138 1.41964710735663
pair_coeff      1 1 lj/cut 0.10492547 1.7155


simulation done at 298 Kelvin
but in both of two way , metal crystal being vapor

when i look at the output file I see the potential energy is very high
such 1192000

what and where is my mistake?

best

Ehsan