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

[Alpesh Sheth]

You can try Different pseudo.

Alpesh Sheth
Research Scholar
Department of Physics
Faculty of Science
The M.S.University of Baroda
M. (812) 862-4343
E.  alpeshsheth.phy at gmail.com
E.  alpesh.sheth-phy at msubaroda.ac.in

On Fri, 16 Apr 2021, 1:18 pm Jayfe Anthony Abrea, <06302408 at usc.edu.ph>
wrote:

> 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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