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

Dear Peter, Many thanks! Best wishes, Bing On Tue, 9/23/14, Peter Blaha wrote: Subject: Re: [Wien] why the extremely small RMT occurs in the unit cell? To: "A Mailing list for WIEN2k users" Received: Tuesday, September 23, 2014, 1:42

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

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 informa

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

Did you look at the structure in XCrySDen? It looks like the O and B atoms are overlapping. This can indicate that either your structure is wrong or maybe your material has partial occupancy [ http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05007.html , http://www.mail-archive.

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

Dear all, I am puzzled by the extremely small RMT in the following unit cell, did I do something wrong? could you please check the case.struct and help me out? Thanks! Bing Mi et al, Zn3B7O13Cl R LATTICE,NONEQUIV.ATOMS: 10161_R3c M