> I am trying to build 101 surface of anatase TiO2. > I used 1x1 layer of TiO2. I used the coordinates in quantum espresso input. > The structure looks clumsy. > I realized some edge oxygen atoms are duplicated.
While I haven't tested it with the slab builder, there is a Quantum Espresso input builder that should remove duplicated atoms. Otherwise, what would really help is if you can give us a picture and circle duplicated atoms. I'd appreciate knowing the exact parameters you used in the slab builder. Thanks very much, -Geoff ------------------------------------------------------------------------------ Everyone hates slow websites. So do we. Make your web apps faster with AppDynamics Download AppDynamics Lite for free today: http://p.sf.net/sfu/appdyn_d2d_mar _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
