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 <[email protected]<mailto:[email protected]>> 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/[email protected]/msg35407.html Paolo On Mon, May 13, 2019 at 11:26 AM Felix Mayr <[email protected]<mailto:[email protected]>> 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: [email protected]<mailto:[email protected]> _______________________________________________ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected]<mailto:[email protected]> 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 [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
