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

[Thomas Brumme]

Dear Jayfe,

eamp gives the amplitude of the external electric field. Since the 
dipole is internal it is correct to set eamp = 0
The dipole correction will self consistently determine the required 
dipole - how do you want to know this before?

Regards

Thomas

On 4/16/21 1:43 PM, Jayfe Anthony Abrea wrote:
>
> Hello Dr. Thomas,
>
> [I am still adjusting with this QE mailing list. Thus, I made 
> duplicate reply. Please bear with me Dr. Thomas]
>
> I’m glad that you took notice on my predicament. Thank you Dr. Thomas. 
> My appreciations.
>
> The input file I placed in this email contains my initial positions of 
> the atoms. The initial distance between H and surface is actually that 
> “bad” or that far. I used the optimized positions of the slab with Fe 
> instead of Mn and applied it to my Pt/Mn slab in the hopes that the 
> atomic positions are closer to optimization. The z atomic position of 
> H went down from 0.618734 to 0.607984. It still gave a similar 
> oscillating result. =(
>
> As for the applied external electric field, I’ve read that eamp, along 
> with edir, emaxpos, and eopreg are adjusted for dipole correction of 
> my slab system. I am not sure if making eamp to zero can still provide 
> dipole correction. Will it still be OK to make it zero?
>
> Best regards,
>
> Jayfe
>
> Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986> for 
> Windows 10
>
> *From: *Thomas Brumme <mailto:tbrumme at msx.tu-dresden.de>
> *Sent: *Friday, April 16, 2021 4:03 PM
> *To: *Quantum ESPRESSO users Forum 
> <mailto:users at lists.quantum-espresso.org>; Jayfe Anthony Abrea 
> <mailto:06302408 at usc.edu.ph>
> *Subject: *Re: [QE-users] My slab system does not converge during 
> optimization.Can you help me?
>
> 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  <mailto:thomas.brumme at tu-dresden.de>
>
-- 
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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