[QE-users] [SPAM] Re: Assistance with Convergence Issues of Surface Calculations

[Vinay Maithani]

Dear Giuseppe,

Thank you for your feedback. I would like to clarify that this is an
*asymmetric
polar slab* structure of a *solid-state electrolyte*. I have thoroughly
checked the structure, and it appears correct based on my verification.

Could you please explain why you believe the slab is wrong? Your insights
would be helpful as I continue to address the convergence issue.

On Wed, Sep 4, 2024 at 3:26 PM Vinay Maithani <
vinaymaithani21 at kgpian.iitkgp.ac.in> wrote:

> Dear Quantum ESPRESSO community,
>
> I hope this email finds you well.
>
> I am currently working on large band gap semiconductors and have
> encountered persistent difficulties in achieving convergence while
> calculating the surface properties of these materials. Below are the
> strategies I have attempted so far:
>
>    - *Mixing Beta:* Adjusted up to 0.1
>    - *Mixdim:* Increased to 24
>    - *Smearing:* Gaussian with degauss = 0.2
>    - *Nbnd:* Added a minimum of 20% more than the number of Kohn-Sham
>    states
>    - *Ecutwfc:* Increased from 50 Ry to 70 Ry
>    - *Ecutrho:* Set to 8 times Ecutwfc
>    - *Electron Max Step:* Extended to 2000 steps
>
> Despite these efforts, my calculations still fail to converge, returning
> the error:
> *“Convergence NOT achieved after *** iterations: stopping.”*
>
> I am using norm-conserving pseudopotentials and have applied dipole
> corrections, but the issue persists. I have attached the input and output
> files, along with the plot of potential data obtained via pp.x
> (plot_num=11) and averaged in the xy-plane where a discontinuity occurs in
> the vacuum region, available here: Google Drive link
> <https://drive.google.com/drive/folders/1HoSFk11TMN4qAo8jZoSvyEymK92xGu2r?usp=drive_link>
> .
>
> I would greatly appreciate any insights or suggestions you may have to
> help resolve this problem.
>
> Thank you for your time and guidance.
>
> Best regards,
> Vinay Maithani
> PhD Candidate, IIT Kharagpur
> vinaymaithani21 at kgpian.iitkgp.ac.in
>
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