I would try
%block GeometryConstraints
stress 4 5 6
%endblock GeometryConstraints
Le 28/01/2014 13:37, Carlo Motta a écrit :
Dear all,
I would like to optimize a crystal structure fixing some unit cell
lengths and angles to their initial value. In my specific case, I
would like to keep the orthorombic shape of the cell while relaxing
only the 3 lattice lengths a,b,c.
Do you know a way to do this?
Thank you in advance
--
Carlo Motta
Research Fellow
School of Physics and CRANN, IE Mob.: +353 (0) 83440 8930
Trinity College Dublin, IT Mob: +39 3286845055
Dublin 2, IRELAND
