So, just as when this question was asked in February, things came up
this time and so this reply (and the thanks to all of you!) is a little
bit overdue.
https://www.mail-archive.com/[email protected]/msg35407.html
If I interpret this thread correctly this is just something which either
works or doesn't. Specifically this works well for me (and others
https://www.mail-archive.com/[email protected]/msg34321.html),
so I guess I'm fine (reducing the number of layers I need for a
GaN-oxide-slab to have a reasonable electronic structure, which
reproduces published results). Interesting note on the forces though
(which I don't care for, since I keep the lower layers fixed).
Another approach is to calculate a dipole correction and apply a potential to
your slab.
You’re mileage may vary. You can read (and test) more here:https://christoph-wolf.at/2018/05/02/dipole-correction-in-quantum-espresso/
(Courtesy C. Wolf).
Up to now I thought this were 2 distinct problems. With the fractional
"PPs" I get the things right "qualitatively" (right amount of e, no
unsaturated bonds), the dipole corrects the energy-levels
"quantitatively" (and allows alignment to the vacuum).
After generating pseudopotentials in the same way Paolo suggested I moved
on and tried the same procedure with the PSlibrary ld1.x input files for
hydrogen. I just simply replaced zed, config, zval and ocs (in the
PseudoPotentialGenerationCard (see also the ld1.x input description)) to
these fractional charges I was interested in.
Well, I tried that too but apparently I should have gone a step back and
tried with NC first (though for "setup-consistency"-reasons this isn't
much better). If I find time, I'll check this again and will share any
news here, thanks a lot for the sample!
Best Regards
--
Felix Mayr, B.Sc.
research assistant
Technical University of Munich
Department of Electrical and Computer Engineering
Simulation of Nanosystems for Energy Conversion
Arcisstraße 21
80333 Munich, Germany
email: [email protected]
phone: +49-89-289-26933
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
