pressure
Posted: Tue Apr 08, 2008 10:43 pm
i want to compress a nanotube only along x and y direction with same force like squashing between two slabs and study its properties without changing the dimensions of the supercell. does it make sense to use the following combination?
IBRION = 2
ISIF = 2
PSTRESS = desired value of pressure
and do selective dynamics by keeping the z coordinate fixed
for example in cartessian coodinates:-
1.00 1.00 1.00 T T F
Please let me know if it is proper to do so.
IBRION = 2
ISIF = 2
PSTRESS = desired value of pressure
and do selective dynamics by keeping the z coordinate fixed
for example in cartessian coodinates:-
1.00 1.00 1.00 T T F
Please let me know if it is proper to do so.