<html><head></head><body bgcolor="#FFFFFF"><div>The very concept if "k-point sampling" applies to periodic systems. Interfaces, by definition, break translational invariance. If you want to study them with periodic models (only choice with QE) you have to build such a model first, i.e. you have to define a suitable supercell. SB - SISSA<br><br>--<div>Stefano Baroni, Trieste -- swift message written and sent on the go</div></div><div><br>On 23/ott/2012, at 21:18, Tram Bui <<a href="mailto:trambui@u.boisestate.edu">trambui@u.boisestate.edu</a>> wrote:<br><br></div><div></div><blockquote type="cite"><div>Dear QE Users,<div><br><div> I'm currently running into this issue and I wonder how the k-points can be chosen for a simple total energy calculation of a system includes an interface between two different crystal structures such as hexagonal cubic structure and simple cubic structure. Would anyone please give me some suggestions? </div>
<div><br></div><div><div>Regards,</div><div><br></div>Tram Bui<br><br>M.S. Materials Science & Engineering<br><a href="mailto:trambui@u.boisestate.edu" target="_blank">trambui@u.boisestate.edu</a><br><br>
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