Fixing positions of multiple atoms with different constraints
rasole... at gmail.com
Sat Apr 12 01:33:32 CEST 2014
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
For example, I would like to do:
LIST 1 2 3 4
LIST 5 6 7 8
However, the code won't let me do that (the keywords appear twice).
Any help will be greatly appreciated.
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