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.
pressure
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pressure
PSTRESS applies a hydrostatic pressure to the volume of the cell, therefore ISIF=2; PSTRESS=XX will not lead to the expected results. You will have to do this type of calculations 'by hand' i.e. via a series of cells with different extension in (x,y)
Last edited by admin on Wed Apr 09, 2008 9:27 am, edited 1 time in total.