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.
2) 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