[QE-users] Dipole correction: should there be a "dip" in the electrostatic potential?
wolf.christoph at qns.science
Fri May 18 14:24:48 CEST 2018
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!
On Fri, May 18, 2018 at 1:42 PM, Thomas Brumme <thomas.brumme at uni-leipzig.de
> 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:
> see also the related issue (closed)
> 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.
> 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,
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
> users mailing listusers at 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.brumme at uni-leipzig.de
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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