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.
Pseudopotentials
Re: Pseudopotentials
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
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