Hello all,I am trying to minimize the interaction between my system and its
periodic images. To do so, I introduced a layer of vacuum along the z-axis by
increasing the lattice vector along the z-axis by 4A. At the same time, I fixed
it by using this parameter: cell_dofree='2Dxy',But I have noticed atoms that
are close to the vacuum move along the z-axis and vacuum is decreasing, is this
wrong or I should use different cell_dofree?note:relaxation still ongoing, not
relaxed yet.
JARET,ASU
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
