[lammps-users] eam potential

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1

hello everyone,
When I use the potential niu3.eam , the output is normal, but when using potential alu9.eam with the same in-file,the output is follows;

Step Temp E_pair E_mol TotEng Press Volume
1 0 -4.8498093e+09 0 -4.8498093e+09 -4.2289388e+10 21941.855
20 nan 0 0 nan nan nan
40 nan 0 0 nan nan nan
60 nan 0 0 nan nan nan
… …
what is the possible reason? Thanks in advance.

syl

2

Aside from the fact Ni and Al are different and you shouldn't use the same
lattice constant, the alu9 potential was not meant to be used by itself
(rather for alloy systems), and has been deleted from the most current LAMMPS.

Steve