Dear Peter,
Many thanks!
Best wishes,
Bing
On Tue, 9/23/14, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:
Subject: Re: [Wien] why the extremely small RMT occurs in the unit cell?
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
This is a rhombohedral structure !!! The most common problems are:
For Lattice parameters you need to specify the HEXAGONAL a,a,c
atomic coordinates you need to put them in RHOMBOHEDRAL coordinates
You won't find this information in a single exp. paper, because nobody mixes
the
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