Youngs modulus of Al


I am trying to get the youngs modulus of Al and I have attached my input file. I have two questions:

1)Since we are using periodic boundary conditions in all three directions, do we use iso or aniso for barostat for the equilibration?
fix 1 all npt temp 300 300 1 aniso 0 0 1 drag 1.0
I am getting different values for L0 when I change this and I’m not sure which one is right.

  1. For the deformation, I am trying to apply pressure coupling anisotropically to maintain the pressure in the y and z-directions at 0 bar and leave the x-direction uncoupled.

So I have defined the thermostate and barostat for the deformation part as follows, and wanted to confirm if it is correct.
fix 1 all npt temp 300 300 1 y 0 0 1 z 0 0 1 drag 1.0


Al_tensile.in_PARTIAL (2.99 KB)

Hi John,

You can check out ICME workshop by Andrew Ferguson. He is covering two examples at the end of the lecture and discuss about young modulus of Al. Also, his notes are availble his personal website as well that is

hopefully that helps you.

Muhammed Murat Aksoy