[Pw_forum] Can we calculate the el-ph coulping by US PPs ?
chen_shao_hua197 at yahoo.com.tw
Thu Dec 14 09:16:07 CET 2006
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 ?
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