Dear Stefano, > 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). Niels -- 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: [email protected] web: http://www.theory.physics.manchester.ac.uk/~mccsnrw _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
