[QE-users] Au GBRV pseudopotential
davila at theo-physik.uni-kiel.de
Tue May 22 08:12:44 CEST 2018
I was wondering about the Au GBRV-1.2 pseudopotential used for the
calculation reported in the website https://www.materialscloud.org (very
nice by the way!). I have only found (with which I have been working) Au
GBRV-1.0, I have taken a look also in the GBRV website, but not 1.2.
Maybe am I not looking in the right website?
Also I have noticed that for each pseudopotential it is written dual =
4 or 8, dual is ecutrho=8 x ecutwfc???
And about the cohesive energy for Au, there are some publications (e.g.
DOI: 10.1103/PhysRevB.87.214102) that have obtained for PBE 3.05 eV
(800meV difference to the reported value, but ), the source of this
difference is the atom calculation?? or another functional used??
Thanks for your time,
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