[Wien] a rhombohedral structure

[Hajar Nejati]

Dear Dr. Marks
I attached here case.struct.
Thanks
      From: Laurence Marks <L-marks at northwestern.edu>
 To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
 Sent: Tuesday, April 28, 2015 7:05 AM
 Subject: Re: [Wien] a rhombohedral structure
   
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-GyorgiOn 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= 14.4242In 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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