[Wien] Stress

[tran at theochem.tuwien.ac.at]

The formalism for the LAPW basis set exists:
http://dx.doi.org/10.1016/S0038-1098(02)00181-3

but I think that nobody has tried to implement it into WIEN2k.

On Fri, 22 Jul 2011, David Tompsett wrote:

> 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.
>