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 < thomas.bru...@uni-leipzig.de> 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 <wolf.christoph@qns.science>: > > > 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: thomas.bru...@uni-leipzig.de > > -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea
plot.pdf
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