Pseudopotentials

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Pseudopotentials

Postby wlsong » Wed Apr 03, 2019 10:52 am

I am repeating the calculations on this paper:Raman scattering intensities in BaTiO3 and PbTiO3 prototypical ferroelectrics from density functional theory.
Highly transferable Teter pseudopotentials were Mentioned in the literature,But in my bag some pseudopotential I do not know how to choose and change.please give me some advice. References are Additional condition for transferability in pseudopotentials.
wlsong
 
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Re: Pseudopotentials

Postby ebousquet » Thu Apr 04, 2019 6:09 pm

Dear wlsong,
you can redo these calculations using the pseudodojo pseudopotentials:
http://www.pseudo-dojo.org/
I think for non-linear response and thus Raman intensities, etc, only LDA is available, GGA is, I think, under development.
Best wishes,
Eric
ebousquet
 
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