[ase-users] How to constrain "c" vector in slab optimization
Reza Behjatmanesh-Ardakani
reza.b.m.a at gmail.com
Fri Mar 19 13:01:12 CET 2021
Hi,
as you know, we can use "UnitCellFilter" or "ExpCellFilter" to optimize
cell vectora and atoms positions simultaneously. I need to optimize a slab
with vacuum in "c" direction. I need to constrain "c" vector, but relaxing
"a", "b", and all angles: "alpha", "beta", and "gamma". It seems that I
should use stress 6-vectors for this. How can one fix some angles and
optimize some others by these stress vectors?
Thanks
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