Hi there,
I just found a bug in the fix_indent: periodic boundary condition was not applied. This means that
if your system is periodic, when you place your indenter in the center of the box will yield a different
result with that placing the indenter on the edge.
Should be quite easy to fix it.
Thanks.
Lingti
I wouldn't call it a bug, more of a feature. It doesn't compute
minimum images for indenters near the boundaries. It also
doesn't wrap the indenter back into the box if you moved it
outside the box. Neither of these were anticipated uses
of fix indent.
Is there some reason you can't build your system so the
indenter is in the middle?
Steve