[QE-users] My slab system does not converge during optimization. Can you please help me?

[Jayfe Anthony Abrea]

Hello fellow QE users and developers,

I am new to Quantum Espresso and I am doing spin-polarized DFT calculations
on adsorption energy. I am using BURAI 1.3 GUI to aid in my QE setup thus I
am not sure of the QE version that I am using. I am trying to do
optimization on the hydrogen atom on the bimetallic slab (see attached
input file). I have already employed several tweakings since the
calculations never converged, such as:

- changed the mixing_mode to "local-TF" since it is suited for
inhomogeneous system like my slab system
- lowering the mixing_beta to 0.1
- changing the ecutrho, ecutwfc, and starting_magnetization to the ones
recommended by this website:
http://www.materialscloud.org/work/tools/qeinputgenerator

These tweakings are made based on what I have read so far in this forum.
After calculations, the slab-adsorbate system didn't achieve convergence in
optimization, as seen in attached pics in this link:

https://1drv.ms/u/s!AsOu46EeV98P9neMR6RenPHWvmKY?e=5G5DnP

It seems that the results per iteration is oscillating. Manganese in this
system seems to be problematic since when I tried replacing Mn with other
metals (e.g. Fe and Co in particular), it reaches convergence and becomes
optimized. I don't know now how to resolve this issue. I am hoping that you
have great insights to address my plight.

I would really appreciate your help in this regard. Thank you!

Cheers,

Jayfe Anthony
Graduate student
University of San Carlos
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