[Wien] Stress

David Tompsett dat36 at cam.ac.uk
Fri Jul 22 13:55:27 CEST 2011


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>


More information about the Wien mailing list