On May 20, 2015 12:52 AM, "reza vatan" <[email protected]> wrote: > > Dear QE users, > > I want to create a thin amorphous Si layer on the top of a crystalline silicon terminated with (100) plane. Does any one knows if QE has that ability. If no, is there any free software for generating those amorphous structure?
Have you looked through the published literature and checked what others have done for this? I would probably try to use a classical MD code that supports a potential like tersoff create just a thicker structure and then melt the top layer while keeping the rest immobile. Then transfer this geometry to qe and continue equilibration there. Relaxing a random structure in QE will likely require _much_ more computational effort. Axel > > Any comment and suggestion would be highly appreciated. > > Best, > Reza > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
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