[Pw_forum] electron-phonon and ultrasoft pseudopotentials

[Paolo Giannozzi]

On Thursday 14 April 2005 16:30, matteo giantomassi wrote:

> I was doubtful because the pseudopotential page:
> http://www.pwscf.org/pseudo.htm reports: "Note however that
> calculations of effective charges, electron-phonon coefficients,
> third-order derivatives are not implemented with US PPs."

this is obsolete and will be updated soon. US PPs are not implemented 
in third-order derivative calculation (including Raman) and in the
Gamma-only version of the phonon code. Typically the codes complain
if you try to do something unimplemented.

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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