[lammps-users] Minimization problem

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1

Hello guys

hello fellows

I am facing a problem

I am running Minimization of Simple cubic SiC 64 atom super cell using tersoff type potentials . here are the problems

energy is not minimizing consdiderably

atoms are oscillating violently even the end of simulation, getting a ground state it should be less violent

a question is can we run just minization with min command without running the MD ?

the input

#2d Lennard-Jones melt and subsequent energy minimization

#Global

units metal

dimension 3

atom_style atomic

pair_style tersoff

boundary p p p

read_data sic_lammps-63

#set atomic attributes

velocity all create 303.0 87287 loop all

2

Hello,

“minimize” takes care of adjusting the atom positions, so not only it can be used without the fix nve (ie the MD), but it should be used without nve. Try using the unfix command to cancel your nve fix.

On the side note, I am not sure that fix minimize can be used to find the ground state as your are trying to do. It may give you a local minimum at best.

Best,

Simon

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