[QE-users] "molecule in a box" - dependence of results on position?

[Christoph Wolf]

Dear all,

when putting a molecule in a "vacuum box", why does the absolute position
of the molecule influence the outcome of some calculations? Should the
molecule be actually centered around (0,0,0) or in the middle of the box
(0.5,0.5,0.5)? I already converged the box size and I don't think this is
actually an effect of the box size anymore.

Your experiences and advice are greatly appreciated!

Best,
Chris

-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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