[Pw_forum] Can we calculate the el-ph coulping by US PPs ?
degironc at sissa.it
Thu Dec 14 09:36:27 CET 2006
effective charges and el-ph coefficients using US PP have been
implemented (one or two years ago)
while third-order coefficients are not available (and no one is working
on that to my knowledge).
Thanks for pointing us the inconsistensy in the web page.
陳 少華 wrote:
>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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