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Crystal Structure Interfacing

Posted: Mon May 06, 2013 9:30 am
by compt.phys
I want to make an interface between Hexagonal and FCC structure (looks stupid at first); I am using Quantum Espresso code. But here is what I understand. Element (E) 1 is Hexagonal structure (2D system) and E 2 is FCC (3D system). So, to make interface, they should be of same type (structure). But when we consider 111 plane of FCC, it is a Hexagon (Am I correct?). For Lattice parameter of this E2, we will use a_{hexagon}= a_{fcc}/sqrt(2) (am I correct?); which resolved problem of lattice parameter (am I correct?). and finally, how we choose coordinates to put both elements together, to achieve relaxation.

Re: Crystal Structure Interfacing

Posted: Mon May 06, 2013 3:53 pm
by jzwanzig
This forum is devoted to questions about input files to the abinit software package. I believe quantum espresso operates a forum for questions about using the QE package, I suggest you direct quantum espresso questions to that forum.