positive total energy

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1

Hi,

I want to simulate interaction between gamma al2o3 cluster and Ni substrate surface.

I used eam/fs potential for this purpose, but when I run the program the total energy is being positive. what do I have to do?

thanks

3.txt (1.07 KB)

2.txt (146 KB)

NiAlH_jea.eam.fs (426 KB)

2

Hi,
I want to simulate interaction between gamma al2o3 cluster and Ni substrate
surface.
I used eam/fs potential for this purpose, but when I run the program the
total energy is being positive. what do I have to do?

figure out what is wrong with your model?