Hi all,I need to know that how to fix cell length along z-axis in SIESTA? I want to relax my cell in xy but fix along z. I am working on graphene based materials. Thanks in advance
Hi,
look at the GeometryConstraints tag in siesta manual. you will get some idea.. but some constraints are not yet implemented..
You can also edit the constrain.f file, and implement your own constraints.
If you force some stress components to vanish, like the (3,3) and very likely (1,3) and (2,3), then the z-component of the unit cell will be fixed.
Remember that you need to recompile your code with your new constr.f subroutine and add the following lines in the input file:
%block GeometryConstraints
routine constr
%endblock GeometryConstraints
Thanks all,
stress 3 4 5
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