Did you check: a) The BVS, to ensure that you do not have a GIGO surface? b) Whether the system has a decent gap or not -- I believe WO3 should be an insulator. c) Whether you are satisfying valence neutrality at the surface.
I expect you have a GIGO surface, 99.99% probability. You cannot just create an oxide supercell and expect it to lead to a realistic surface. Fixing layers won't help, and is flawed thinking. GIGO. _____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi www.numis.northwestern.edu On Fri, Jun 25, 2021, 01:31 Dr. K. C. Bhamu <kcbham...@gmail.com> wrote: > Dear Wien2k Users, > > I am trying to relax the WO3 surface structure (1x1x5 with 15 Ang vacuum). > The bulk structure crystallizes in 221 SG. > Then I created the 1x1x5 layered structure and relaxed the top two layers > with the bottom three layers kept fixed. > I see after relaxation, the top layer detached from the system (the W-O > bond length increased from 1.9 to 2.3 Ang), you can see from the PDF > provided with this email. > I have tried with QE as well and the same problem I faced there. > I am wondering if someone has faced a similar experience and would like to > share his/her experience with me to tackle this issue. > > I have used a different strategy: with U, with U, with dipole correction, > without dipole correction, vacuum up to 30Ang. > > As the bulk system is a high symmetry system, is it the reason due to > the symmetry? If so then how one can handle it? > > I am providing the required information here in the tar file (PLEASE > DOWNLOAD FROM HERE > <https://urldefense.com/v3/__https://we.tl/t-0vedkrUS54__;!!Dq0X2DkFhyF93HkjWTBQKhk!Day7KZQBXQaPn8HGxSpldvOiJzObtS73z_8I17izzlA5ZmuvSj27rMzSsjCo-bt6MCzNAQ$> > ). > > I would appreciate it if someone shares their experience with me. > > Regards > Bhamu > > > > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!Day7KZQBXQaPn8HGxSpldvOiJzObtS73z_8I17izzlA5ZmuvSj27rMzSsjCo-btL6FGi9Q$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!Day7KZQBXQaPn8HGxSpldvOiJzObtS73z_8I17izzlA5ZmuvSj27rMzSsjCo-btzLCeneQ$ >
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