Dear All, Has anyone ever tried to implement the calculation of the stress tensor into Wien? Is there something in the method that prevents its calculation?
I read the Nielsen PRB 32, 3780 (1985) where stress calculation is described for local functionals. There are 5 contributions in equation 30 of that paper. Is any in particular difficult for LAPW methods? Many thanks, David Tompsett. -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110722/ac4b75b2/attachment.htm>
