How to avoid rotation during deformation

Hi Axel,

I want to apply tension loading on a graphene sheet model. The tension loading is along the periodic dimension (i.e. x direction), and y direction is the non-periodic dimension. However, during the tension loading (fix deform command), the model rotated automatically along the x direction, which influences the final results. Is there any parameter might lead to such rotation, and how to avoid it?

Kind regards,

MC.

Hi Axel,

I want to apply tension loading on a graphene sheet model. The tension
loading is along the periodic dimension (i.e. x direction), and y direction
is the non-periodic dimension. However, during the tension loading (fix
deform command), the model rotated automatically along the x direction,
which influences the final results. Is there any parameter might lead to
such rotation, and how to avoid it?

i don't quite get from your description what exactly is happening,
but i don't see how you could get a rotating system, if it is set
up correctly.

axel.

In the beginning, the model is parallel to xy-plan. However, during x-direction loading, the model rotated and the model is unparallel to xy-plan. This is what I mean. For periodic model, there is no rotation happened. I guess maybe the initial velocity lead to such slight rotation.

MC.

In the beginning, the model is parallel to xy-plan. However, during x-direction loading, the model rotated and the model is unparallel to xy-plan. This is what I mean. For periodic model, there is no rotation happened. I guess maybe the initial velocity lead to such slight rotation.

since i cannot read your computer's disk drive from halfway
around the globe, i cannot confirm whether this is true or not.

axel.

My guess is that if you deform the box, the atoms move mostly in x, but they are
free to also move in y or z, so internal forces between atoms are causing
some of the atoms to do that.

Steve