Hi Thomas, I am using indeed 6.2 compiled with the new xml, I should have checked the bugs first... since it is on the cluster I cannot re-compile but I will forward the information to the cluster people!
Thank you for bringing this to my attention, this is *really* good to know! Best, Chris On Fri, May 18, 2018 at 1:42 PM, Thomas Brumme <thomas.bru...@uni-leipzig.de > wrote: > Dear Christoph, > > which version of QE are you using? Was it compiled with the old XML format > or the new one? > The new XML format had a bug in the way the input related to the dipole > correction was saved. > This was solved about a month ago: > > https://gitlab.com/QEF/q-e/commit/81a946e15b80972f629c88e47e2545596350f31c > > see also the related issue (closed) > > https://gitlab.com/QEF/q-e/issues/5 > > Maybe your problem is due to this. If you use 6.2.1 either download the > develop branch or > compile using the old XML implementation. > > Regards > > Thomas > > > On 18.05.2018 12:50, Christoph Wolf wrote: > > Dear all, > > I am (again...) fighting with the dipole correction. I have a system > consisting of Ag and MgO centered in the cell around z=0.5 > > ATOMIC_POSITIONS (crystal) > Ag 0.000000000 0.000000000 0.323271580 > Ag 0.000000000 0.500000000 0.385512833 > .... > Mg -0.000000000 0.000000000 0.721978968 > O 0.500000000 0.000000000 0.723372273 > O -0.000000000 0.500000000 0.723371161 > Mg 0.500000000 0.500000000 0.721975961 > > Then I apply tefield and dipfield with > > eamp = 0.00 > edir = 3 > emaxpos = 0.95 > eopreg = 0.10 > > which means my system has no discontinuity anywhere in the slab and the > field is "physical" between 0.95+0.1-1=0.05 and 0.95 of the z direction. > > The SCF cycle converges but the pot_num=11 never becomes horizontal, > rather it has a very small slope. I tried to increase the dipole length to > see if that makes a difference but apparently it does not help either. With > above input the potential amplitude at scf convergence is > > Adding external electric field > > Computed dipole along edir(3) : > Elec. dipole 0.4894 Ry au, 1.2440 Debye > Ion. dipole 0.4902 Ry au, 1.2460 Debye > Dipole 0.2274 Ry au, 0.5779 Debye > Dipole field 0.0008 Ry au, > > Potential amp. -0.0855 Ry > Total length 55.5874 bohr > > > Is there a scenario where the dipole correction could fail if the > potential is "almost flat" in the vacuum region? If I run the same with > VASP I get a small "jump" in the potential making it flat in the vacuum > region, so I was wondering why this does not happen (probably different > approach in PWSCF)? > > Input and resulting potential is attached - any help is welcome! > > Thanks in advance and with best wishes, > Chris > -- > Postdoctoral Researcher > Center for Quantum Nanoscience, Institute for Basic Science > Ewha Womans University, Seoul, South Korea > > > _______________________________________________ > users mailing > listusers@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users > > > -- > 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
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