[Wien] a rhombohedral structure

[Laurence Marks]

What are the rmt's? Attach your struct file.

___________________________
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Apr 27, 2015 9:25 PM, "Hajar Nejati" <hajar.nejatipoor at yahoo.com> wrote:

>  Dear Dr. Blaha and wien2k users
>
>  I have problem for making the case. struct for In2O3 in rhombohedral
> crystal with spacegroup R-3c (167) and these parameters:
> a=b=5.4928, c= 14.4242
> In position: 12c (0, 0, 0.3576)
> O position: 18e (0.2961, 0, 0.25)
>
>  With the default Rmt in w2web, the charge of In leaks out. Increasing
> the Rmt leads to the nn error.
> Can help me for making this struct?
>
>  The best
>
>
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