the bulk modulus of Mg

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1

Hi all,

I want to calculate the bulk modulus of Mg, and find a potential (Mg.eam.fs) from http://www.ctcms.nist.gov/potentials/Mg.html. But the result is not correct. Could you please help me to test it and tell me the in.file?

Cheers,

Yongning

Mg.eam.fs (745 KB)

in.test (822 Bytes)

2

Hi all,

I want to calculate the bulk modulus of Mg, and find a potential (Mg.eam.fs) from http://www.ctcms.nist.gov/potentials/Mg.html. But the result is not correct.

There could be a lot of reasons, including 1) bad structure, 2) potential not well trained, and 3) bad procedures in calculating the modulus.

Could you please help me to test it and tell me the in.file?

You are likely on your own as this List does not generally test input scripts.

Ray