rprim and xred for hex structure

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Dr. Ashish Pathak
Posts: 13
Joined: Wed Jun 23, 2010 12:50 pm

rprim and xred for hex structure

Post by Dr. Ashish Pathak » Mon Sep 26, 2011 9:39 am

I want to make an input file for hexagonal crystal structure of ZnO, for two atoms per unit cell it is ok. If I want to generate supercell, then how I modify my atomic positions, and what is the value of rprim should I use.
and same set of k-point mesh (ngkpt) should be used or not.

Ashish
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david.waroquiers
Posts: 138
Joined: Sat Aug 15, 2009 12:45 am

Re: rprim and xred for hex structure

Post by david.waroquiers » Mon Sep 26, 2011 9:52 am

Hello,

There are already topics where the supercell generation was discussed, see for example :

http://forum.abinit.org/viewtopic.php?f=8&t=1322

David
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