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

[Dr. K. C. Bhamu]

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 <(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
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