Pseudopotentials

External optional components of Abinit (BigDFT, Wannier90...) and codes using/providing data from/to Abinit (AtomPAW, ONCVPSP, EXC, DP, Yambo...)

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wlsong
Posts: 6
Joined: Mon Apr 01, 2019 4:17 am

Pseudopotentials

Post by 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.

ebousquet
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Pseudopotentials

Post by 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

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