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. >
