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

[Thomas Brumme]

Hi Jayfe,

Maybe the initial distance between hydrogen and the surface is just 
"bad"? Maybe reduce it a bit and see if this helps.
Another thing I noticed:
Do you really want an external electric field? Because the eamp is 
nonzero...

Regards

Thomas

On 4/15/21 4:05 PM, Jayfe Anthony Abrea wrote:
> 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 
> <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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-- 
Dr. rer. nat. Thomas Brumme
Theoretical chemistry
TU Dresden - BAR / II49
Helmholtzstr. 18
01069 Dresden

Tel:  +49 (0)351 463 40844

email: thomas.brumme at tu-dresden.de

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