Dear all
If you do not want to bother with potential realignment in slab calcuations of
WF you can use the (very nice) new implementation of the ESM method in
a vacuum-slab-vacuum framework.
The usage is very simple
assume_isolated = 'esm',
esm_bc='bc1',
and you find in the outdir
Maybe it is neither a poor pseudo potential choice nor a bug or user error.
Using for example Au.pbe-mt_fhi.UPF I get
Fermi level ~ 3.30 eV
vacuum level ~ 8.48eV
with a plot similar to what you attach in a follow-up e-mail.
That corresponds to a ~ 5.17 gold work function, not that far from
advice would be gladly appreciated at this stage.
Steve
From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf
Of Ian Shuttleworth
Sent: 21 April 2016 18:05
To: PWSCF Forum <pw_forum@pwscf.org>
Subject: Re: [Pw_forum] Work function issues
Hi Steven
I've just
Hi Steven
I've just used H and Pt.pbe-mt_fhi.UPF recently and investigated work
function (amongst other things) and I didn't encounter any problems:
Controlled FCC/on-top binding of H/Pt(111) using surface stress
http://dx.doi.org/10.1016/j.apsusc.2016.03.173
With thanks
Ian
On Thu, Apr
Dear all,
I am having difficulties with calculating the work function of various metals
(Au and Pt in particular) using the X.pbe-mt_fhi.UPF and X.pbe-n-nc.UPF pseudo
potentials. Unlike in the example in WorkFct_example in PP I am regularly
getting a positive Fermi energy and a vacuum level
