M-P = Makov-Payne? I don't think it changes the potential, just the energy Paolo
On Mon, Jul 2, 2018 at 4:01 AM, Christoph Wolf <[email protected]> wrote: > Dear Thomas, > > I played a bit with "assume_isolated='2D'" but I do not think that this > can correct the electrostatic potential of charged sytems (in the sense > that the potential becomes "flat") unless I am interpreting the output > (attached) wrong. > > One way that gives me a flat vacuum potential is to use the M-P scheme but > that only works for cubic systems. After reading about the implementation > in VASP a bit I also think that is what they recommend. > > Best, > Chris > > On Thu, Jun 28, 2018 at 7:04 PM, Dr. Thomas Brumme < > [email protected]> wrote: > >> Dear Chris, >> >> The potential shows the typical quadratic dependence on z since you're >> calculating a charged system - there is a homogeneous background charge >> since the 3D pbc system is assumed to be neutral. This has nothing to do >> with the dipole correction. Depending on what you want to do next it might >> be useful to set the flag assume_isolated='2D' >> >> Regards >> >> Thomas >> >> Zitat von Christoph Wolf <[email protected]>: >> >> >> Dear all, >>> >>> I am still observing something strange in my slab + dipole correction >>> calculation that I do not fully understand. >>> >>> When using dipfield+tefield (eopreg and emaxpos well within the vacuum >>> region) I encounter a "saggy" electrostatic potential (plot_num=11) >>> despite >>> the sawtooth efield potential (plot_num=12) looking as usual. Maybe >>> someone >>> can give it a look and confirm if this is due to the excess charge in the >>> system (this does not happen when running the same system in VASP)? >>> >>> I attach input and the plot of the potential for 2 and 4 layers of vacuum >>> (more vacuum does seem to improve the situation). >>> >>> Thank you in advance for your time and assistance! >>> >>> Chris >>> >>> PS: I am using a QE version with dipole bug fix: >>> >>> Program PWSCF v.6.2.2 starts on 25Jun2018 at 10:39:24 >>> >>> -- >>> Postdoctoral Researcher >>> Center for Quantum Nanoscience, Institute for Basic Science >>> Ewha Womans University, Seoul, South Korea >>> >> >> -- >> Dr. rer. nat. Thomas Brumme >> Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry >> Leipzig University >> Phillipp-Rosenthal-Strasse 31 >> 04103 Leipzig >> >> Tel: +49 (0)341 97 36456 >> >> email: [email protected] >> >> > > > -- > Postdoctoral Researcher > Center for Quantum Nanoscience, Institute for Basic Science > Ewha Womans University, Seoul, South Korea > > > _______________________________________________ > users mailing list > [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
_______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
