I don't know the history (the paper predates my using Wien2k), but it would be useful to the general community to have this integrated with Wien2k.
On Sat, Jul 23, 2011 at 3:15 AM, Claudia Draxl <claudia.ambrosch-draxl at unileoben.ac.at> wrote: > Yes, we have worked on this issue and also implemented the formalism in a > prvious Wien version. > > You can look up the following article: > T. Thonhauser, C. Ambrosch-Draxl, and D. J. Singh > Stress and Pressure within the Linearized-Augmented Plane-Wave Method > Solid State Commun. 124, 275 (2002). > > Best regards, > Claudia Ambrosch-Draxl > > Am 22.07.2011 14:12, schrieb Laurence Marks: >> >> I believe it was implimented by a student of Claudia ?Ambrosch-Draxl, >> but not fully integrated into Wien2k. I agree with the implied idea: >> it would be useful to have. >> >> On Fri, Jul 22, 2011 at 7:02 AM,<tran at theochem.tuwien.ac.at> ?wrote: >>> >>> 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. >>>> >>> _______________________________________________ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >> >> >> > > -- > Claudia Ambrosch-Draxl > Chair of Atomistic Modelling and Design of Materials > Department Materials Physics, University of Leoben > Franz-Josef-Stra?e 18, A-8700 Leoben > http://amadm.unileoben.ac.at > +43 3842 402 4400 Phone > +43 3842 402 4402 Fax > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
