[Pw_forum] Zn 20 electrons pseudopotential

[Vinay Hegde]

>
> in the usual place: the QE pseudopotential page. There is just one:
> http://www.quantum-espresso.org/wp-content/uploads/upf_files/Zn.pz-spd-hgh.UPF
> LDA, converted from Goedecker/Hartwigsen/Hutter/Teter format.
> Presumably requires no less than half a zillion Ry cutoff.
>
Haha. I remember using it for ZnO and trying to see where the total
energy would converge with respect to ecutwfc. Even 200 Ry was only
mildly tolerable.

Vi

--

Vinay Ishwar Hegde
Graduate Student
Theoretical Sciences Unit (TSU)
Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR)
Jakkur, Bangalore 560 064
Email: vinayhegde at jncasr.ac.in
Phone: +91-96639-92336