[Pw_forum] equivalent supercells, vdW, stresses
Niels R. Walet
Niels.Walet at manchester.ac.uk
Wed Sep 2 12:48:53 CEST 2015
> are you sure the two cells are equivalent?
that is a great question--I am no longer as sure as I was before.
Visually they look incredibly similar--but I am doing all possible
checks (turning of vdW, dipole, and other corrections). Why the energies
would be the same up to the 0.2meV /molecule level is not yet clear to me.
>In your message you say the in-plane stresses are different, and in the
>subsequent line you say they are equal... What exactly is different and
>what is equal?
What I mean is they differ for the two calculations, but there are two in-plane stresses, which are equal for each calculation (which meand shap optimisation has worked correctly).
Prof. Niels R. Walet Phone: +44(0)1613063693
School of Physics and Astronomy Fax: +44(0)1613064303
The University of Manchester Mobile: +44(0)7905438934
Manchester, M13 9PL, UK room 7.7, Schuster Building
email: Niels.Walet at manchester.ac.uk
More information about the users