Dear Thomas, thank you for your explanation. I am now curious why this does not seem to effect my VASP calculation but I guess I have to ascribed it to different implementations of either the dipole correction or how the background is treated... AS VASP only allows to charge "cubic cells" I guess they implement the m-p scheme:
I will try assume_isolated='2D' and 'mp' and see if I can reproduce the VASP results! Thank you again for your help! 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
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