My Community

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

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