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

[Jayfe Anthony Abrea]

Dear Dr. Thomas,

Let me try setting the eamp = 0 for this system. I'll update you on how
it's been working.

I've read about applying electric field in the blogs of QE users. Can't
remember which site but someone recommended not to set zero for eamp but a
very low number, thus I decided for 0.001. One particular blog was on the
materials square website. I think I have misinterpreted the blog. My
apologies.

Best regards,
Jayfe

On Fri, Apr 16, 2021 at 9:03 PM Thomas Brumme <tbrumme at msx.tu-dresden.de>
wrote:

> 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 <tbrumme at msx.tu-dresden.de>
> *Sent: *Friday, April 16, 2021 4:03 PM
> *To: *Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>; Jayfe
> Anthony Abrea <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
>
>
>
> 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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>
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>
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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
>
>
>
> --
> 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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