Re: [Wien] why the extremely small RMT occurs in the unit cell?

2014-09-23 Thread Bing Zhou
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

Re: [Wien] why the extremely small RMT occurs in the unit cell?

2014-09-22 Thread Peter Blaha
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