[Wien] Units of the momentum matrix elements

[Yong Woo Kim]

Dear Wien2k users,

Hello, I am currently working on obtaining the transition dipole moments of
ZnO and Sapphire along specific paths in the Brillouin Zone using optic.

I calculated the momentum matrix elements (the ones in case.mommat2) but I
seem to be getting values slightly lower than the ones I found in
literature. I tried multiple attempts, using denser k mesh and increasing
the energy maximum etc. but wasn't able to reproduce the results.

Until now I thought the units of the values in mommat2 would be in Rydberg
atomic units (i.e. in hbar/a0) as written in the userguide, but I wanted to
be sure that this is right. It seems that the momentum matrix can be
expressed in terms of energy units as well using the Kane parameter, so it
would be really helpful if you could confirm me exactly which value is
being given.

Thank you very much for your help in advance.

Yours Sincerely,
Yong Woo Kim
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170418/efc96a12/attachment.html>