Crystal Structure Interfacing

Total energy, geometry optimization, DFT+U, spin....

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compt.phys
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Joined: Mon May 06, 2013 9:23 am

Crystal Structure Interfacing

Post by compt.phys » Mon May 06, 2013 9:30 am

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.

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jzwanzig
Posts: 504
Joined: Mon Aug 17, 2009 9:25 am

Re: Crystal Structure Interfacing

Post by jzwanzig » Mon May 06, 2013 3:53 pm

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.
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com

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