[Wien] Piezoelectric properties

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

[Wien] Piezoelectric properties

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

[Wien] Piezoelectric properties

Dear Wien2k users and developers, I am curious whether it is possible to extract piezoelectric properties (e.g., derivative of polarization with respect to strain) using Wien2k? It seems that there is no such a functionality documented in the UG, but maybe there some indirect ways. Ideally, it

[Wien] Piezoelectric properties

No, the Berry phase approach is not implemented. However, you may create a supercell (or better a slab) and apply an external electric filed (zig-zag). Am 14.04.2011 16:17, schrieb Oleg Rubel: Dear Wien2k users and developers, I am curious whether it is possible to extract piezoelectric