[QE-users] Generating fractional charged hydrogen PPs

[Will DeBenedetti]

Another approach is to calculate a dipole correction and apply a potential to your slab. You’re mileage may vary. You can read (and test) more here: https://christoph-wolf.at/2018/05/02/dipole-correction-in-quantum-espresso/ (Courtesy C. Wolf).

What is the composition of your system?

Will DeBenedetti
Cornell University

Sent from my iPad

On May 13, 2019, at 7:54 AM, Paolo Giannozzi <p.giannozzi at gmail.com<mailto:p.giannozzi at gmail.com>> wrote:

Are you referring to H pseudopotentials with fractional charge, used to saturate bonds? They aren't "true" pseudopotentials actually. Some explanations here:
   https://www.mail-archive.com/users@lists.quantum-espresso.org/msg35407.html

Paolo

On Mon, May 13, 2019 at 11:26 AM Felix Mayr <felix.mayr at tum.de<mailto:felix.mayr at tum.de>> wrote:
Dear qe-users,

I'm running slab calculations of polar surfaces and I am currently using
some old pz-pseudopotentials ("recommended" in an old post on this list)
with fractional charges for saturating the bottom layer of the slab
together with the PSlibrary-PAW-potentials. While this approach is
validated by the fact that it reproduces a reasonable electronic
structure, I am still a little bugged by the fact that this PPs are
basically just there and I can't reproduce them. A while ago, I tried
creating some ld.x-input files but didn't figure out how to specify the
fractional charges; however I successfully created some PPs for
dSCF-bonding-energy-simulation. So: does anyone have a working
(ld1.x)recipe for creating such PPs or has any hints on input-file
generation?

Best Regards
--

Felix Mayr, B.Sc.
research assistant

Technical University of Munich
Department of Electrical and Computer Engineering
Simulation of Nanosystems for Energy Conversion

Arcisstraße 21
80333 Munich, Germany

email: felix.mayr at tum.de<mailto:felix.mayr at tum.de>
_______________________________________________
Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>)
users mailing list users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users


--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

_______________________________________________
Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>)
users mailing list users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190513/954eff81/attachment.html>