Hello, I am an undergraduate beginning to learn to use SIESTA 4.1. I am trying to run a NoseParrinelloRahman MD simulation on a small system with a variable cell, while fixing the cell angles at 90 degrees.
I tried using the "cell-angle" command to constrain the originally specified cell angles with the following syntax: %block Geometry.Constraints cell-angle alpha beta gamma %endblock Geometry.Constraints I have also tried this with only "alpha", but either way these lines have no effect on my output, and the cell angles vary over time. How can I ensure a rectangular lattice? Is there an error with my syntax? Should I try another method? Thank you, Colin
