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

[Jayfe Anthony Abrea]

Hello fellow QE users and developers,

I am new to Quantum Espresso and I am doing 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 on SCF and accuracy). Manganese in
my 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
Student
University of San Carlos
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