[Pw_forum] Can we calculate the el-ph coulping by US PPs ?

陳 少華 chen_shao_hua197 at yahoo.com.tw
Thu Dec 14 09:16:07 CET 2006

Dear users,
I thought a paper(Nature Vol 444 | 23),mentioned about
their Ab initio calculation of el-ph coulping by
Pwscf. It is in the latest paragraph of article.

It says "  Our calculations were based on an ultrasoft
pseudopotential plane-wave implementation of density
functional theory with a generalized-gradient
description of the exchange-correlation functional.
They were performed with the Plane Wave
Self-Consistent Field package (www.pwscf.org) ".

What I wonder is according to Pwscf PP's homepage.
It says "Note however that calculations of effective
charges, electron-phonon coefficients, third-order
derivatives are not implemented with US PPs."

So who is wrong ? Can we calculate the el-ph coulping
by US PPs ?

Best Regards

 您的生活即時通 - 溝通、娛樂、生活、工作一次搞定! 

More information about the users mailing list