[Pw_forum] LO-TO spliting in GaAs

[Shyam]

Hello all,I am trying to get the LO-TO splitting in GaAs. But I am a bit confused about the pseudo potential to be used.  I have done calculations using both the ultrasoft pseudopotential (USPP)  and the normconserving (NCPP). The phonon DOS which I have got using USPP is matching with the reported one and that I have got using NCPP is not matching. On the other hand, NCPP is giving the values of LO and TO modes closer to the experimental where as the values obtained using USPP are more deviated from the reported one.Please help me.Thank you.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20081030/e0a9408d/attachment.html>