Hi all,
I am trying to do a calculation in which I fix the edges of a sheet (graphene) with different boundary conditions. The calculation is a geometry optimization. The left and right ends of the sheet are constrained to not move in the x direction. The top and bottom parts of the sheet are constrained to not move in the y direction. However, due to how the FIXED_ATOMS section works in CP2K I cannot create different constraints for each end of the sheet (in other words, I am forced to use a global constraint which I do not want). Does anyone know any way to get around this?
For example, I would like to do:
LIST 1 2 3 4
COMPONENTS_TO_FIX XY
LIST 5 6 7 8
COMPONENTS_TO_FIX YZ
However, the code won't let me do that (the keywords appear twice).
Any help will be greatly appreciated.
Thanks,
Rafael