[gpaw-users] Questions regarding dielectric function in GPAW

[Ask Hjorth Larsen]

Hi,
Den tir. 28. aug. 2018 kl. 17.02 skrev Matej Bubaš via gpaw-users
<gpaw-users at listserv.fysik.dtu.dk>:
>
> Dear GPAW users,
>
> I am Matej Bubaš, currently starting my PhD at Ruđer Bošović institute.
>
> I am researching the optical properties of solid conductors, and have
> recently started to use GPAW for band structure and dielectric
> function calculations.
> So far I am pleasantly surprised with the possibilities and the
> usability of GPAW.
>
> Recently I've had a couple of dilemmas which I was hoping you could
> help me with.
>
> I was trying out different functionals, since they significantly
> affect the band structure and the dielectric function. As far as I
> understand, in GPAW, the only available PAW setups at the moment are
> for LDA, PBE, revPBE, RPBE and GLLBSC functionals. I suspect using
> PBE0 and especially PBEsol could prove useful, however there seem to
> be no PAW setups available for them. From the e-mail correspondence in
> the following link it seems to me that generating setups is
> disincentivized:
> https://listserv.fysik.dtu.dk/pipermail/gpaw-users/2014-August/002870.html I
> was thinking of trying another software, but I would like to keep
> using GPAW, so I would appreciate if you could tell me if there are
> already available setups for PBEsol and possibly other functionals. If
> not, do you think that trying to create my own setup could prove to
> be  very problematic, considering I am currently inexperienced in
> computational physics?

PBEsol doesn't differ too much from PBE, so you can simply generate
one with the default parameters and it will be a very close relative
of the existing PBE setup.

$ gpaw-setup -f PBEsol Cu

(Things become more tricky if you /change/ the parameters)

Best regards
Ask