Dear Anupriya,
Is there a specific reason why you chose to shift the k-point grid away from
Gamma?
Also, I didn't look at the geometry in detail but be aware that you also might
need to
add the dipole correction if your surface has a dipole. Add tefield and
dipfield to the
section and
Dear Dr. Anupriya Nyayban,
so maybe also 'cell_dofree' should be relevant in your case.
Best regards
Chiara Cignarella
PhD THEOS - EPFL
Switzerland
Da: users per conto di Anupriya
Nyayban
Inviato: venerdì 26 gennaio 2024 11:47:11
A:
Dear Chiara Cignarella,
Yes, this has a vacuum of 20 Angstrom along the z direction.
I will check by reducing the mixing_beta first and then check with
mixing_mode/ mixing_ndim.
Thank you!
with regards
Anupriya Nyayban
Postdoc, IIT Madras
On Fri, Jan 26, 2024 at 3:58 PM Anupriya Nyayban
Dear Dr. Anupriya Nyayban,
you can reduce the mixing_beta first (even up to 0.1), and then playing with
mixing_mode/ mixing_ndim usually helps.
Since this is a slab, I assume that one of the direction is vacuum, is that
right? Maybe you can have a look to the 'assume_isolated' flag for the
If vc-relax is applicable for surface optimization then increasing
electron_maxstep should help. I needed electron_maxstep even around 2000 for
some calculations. But did you previously optimise surface using vc-relax?
Chirantan Pramanik
Postdoctoral fellow,
EPS, Weizmann Institute of Science
Dear Yin-Ying,
> Why is it not recommended or feasible to employ the Hubbard U parameters
> right from the first SCF calculation?
It is feasible, you can do that. QE contains just one example with starting
U=0.001, but you can use any value.
The pmw.x codes reads the Kohn-Sham wavefunctions
