[Pw_forum] Effective Charges and US-PP

[Stefano de Gironcoli]

Dear Adam Jacobsson,
  in fact,  effectve charges with USPP are implemented in the QE.
  stefano de Gironcoli

Adam Jacobsson wrote:
> Hi everyone!
>
> I'm doing some phonon calculations with espresso right now. The 
> available pseudo potentials for the atoms in the material I'm 
> interested in are of the US kind so I was thinking about how to get 
> the correct LO/TO splitting. As a test I run a calculation with 
> .epsil. true for BaTiO3 using US PP and got a quite good agreement for 
> the effective charges with the litterature (Zhong, King-Smith and 
> Vanderbilt 1993) .
>
> Is that a coincidence given the information from 
> http://www.pwscf.org/pseudo.html?
>
> Best,
> Adam Jacobsson,
> Diploma student
> The theoretical magnetism group
> Uppsala University
>
>
>
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