[QE-users] Top surface layer seems to be isolated from the rest of the system

[Dr. K. C. Bhamu]

Dear QE Users,
Could you please suggest any possible solution?

Regards
Bhamu

On Tue, Jun 22, 2021 at 1:44 PM Dr. K. C. Bhamu <kcbhamu85 at gmail.com> wrote:

> Dear QE Users,
>
> I am trying to relax the (100) surface of WO3 (SG pm-3m: 221).
> The relaxation for bulk and the surface has conversed smoothly.
> The problem  I am facing for the surface is that the top layer (5 layer
> system keeping the bottom 3 layers fixed)  is dissociating from the
> surface. The bond length between vertical W-O is getting elongated to 2.21
> Ang from 1.91 Ang and the top surface layer seems to be isolated from the
> rest of the system.
>
> When I use 6 layer system keeping bottom 3 layers fixed, then the top two
> layers seem to be isolated from the rest of the system and the top two
> isolated layers also separated from each other.
> The input and output files can be accessed from here:
> https://we.tl/t-AlHUBg1DwE.
>
> I am wondering whether the high symmetric atomic positions of WO3 are
> culprits?
>
> Any suggestions will be appreciated.
>
> Regards
>
> K C Bhamu
>
> University of Ulsan,
> Republic of Korea
>
>
>
>
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210624/58f9dfe6/attachment.html>