Dr. Blaha, together with my colleagues, who have an expertise in Computer Eng., we eager to start working on this project immediately. Shell we address our inquires directly to you or some of your colleagues?
Thank you Oleg >>> On 4/15/2011 at 7:02 AM, in message <4DA825B6.3040007 at >>> theochem.tuwien.ac.at>, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote: > Yes, for sure this would be a useful extension and I would do my best to > support you > when you want to implement this. > I've never looked into details of this method, but honestly I expect that it > is > quite some work (also feasible). > In case you consider such a major development, this woulb be a really great > contribution to the WIEN2k community. > >>> No, the Berry phase approach is not implemented. >> >> Would that be a useful extension? Is it possible to expect developers' > support while working on implementation of this functionality? In would be > nice to have that option in Wien2k since major PW packages offer that Berry > phase polarization, but I am somewhat skeptical about the performance of > pseudopotentials with semicore electrons as valence electrons. >> >>> However, you may create a supercell (or better a slab) and apply an >>> external electric filed (zig-zag). >> >> Do I correctly understand your suggestion: Apply an external electric filed > and find the strain it induces by optimizing lattice parameters and atomic > coordinates simultaneously. With this I can access strain coefficients > (strain developed per electric field applied). There is no way I can extract > the polarization induced by this field. Correct? >> >> >> Thank you once again >> Oleg >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.at WWW: > http://info.tuwien.ac.at/theochem/ > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
