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 real
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
>>> theo
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 pro
Dear Dr. Blaha, thank you for the reply.
> 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 package
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
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