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 <[email protected]> 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 > > > > > > >
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