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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