Hi
is it possible to get VASP to relax the cell along one axis only as is appropriate for 1-D systems? (And I mean the cell rather than the ionic positions in it).
Thanks
Ben
Relaxation along one axis
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bth20
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Relaxation along one axis
Last edited by bth20 on Wed Aug 03, 2005 11:20 am, edited 1 time in total.
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admin
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Relaxation along one axis
with the standard VASP distribution there is no possibility to do
this automatically. It has to be done by finding the minimum of the
total energy parabola of a series of runs with different cell dimensions
in the respective axis
this automatically. It has to be done by finding the minimum of the
total energy parabola of a series of runs with different cell dimensions
in the respective axis
Last edited by admin on Wed Aug 03, 2005 2:52 pm, edited 1 time in total.