[lammps-users] pressure*volume units in (bars*Angstroms) or (eV)

LAMMPS LAMMPS Mailing List Mirror
1

Hello LAMMPS users,

I am using LAMMPS window version 19 March 2020.

I am using compute stress/atom and computed quantity is in units of pressurevolume as mentioned in LAMMPS doc. I have used metal units for which distance (in Angstroms), energy (in eV) and pressure (bars). Here, is computed quantity pressurevolume (for units metal) in bars*Angstroms^3 or eV?

Thanks and regards,
Ankit

2

It is in bars*Angstroms^3

Evangelos

Στις Δευ, 6 Σεπ 2021 στις 7:53 π.μ., ο/η ANKIT CHAUHAN via lammps-users <[email protected]> έγραψε:

3

Thank you, Evangelos. It seems the units is in barsAngstroms^3. But why LAMMPS considered barsAngstroms not in eV? For units metal, Energy is in eV.

Thanks,
Ankit

4

I do not have in-depth knowledge of the related source code, to be honest, and I cannot answer with certainty.

Sorry
Evangelos

Στις Δευ, 6 Σεπ 2021 στις 8:09 π.μ., ο/η ANKIT CHAUHAN <[email protected]> έγραψε:

5

the units are chosen because it is pressure*volume. since it is the pressure that you are usually after, it would be awfully inconvenient if it would be reported in different units.

1 Like
6

Thank you for the clarification.