[Wien] a rhombohedral structure

[Hajar Nejati]

Thank you so so much dear Gavin Abo.I got your reply and applied that successfully.

The best for you
Sincerely yoursHajar

   1) Go to: http://www.cryst.ehu.es/cryst/get_wp.html
 
 2) Put 167 in the box and click ITA Settings
 
 3) Click the "R-3c :r" link
 
 4) In the table, you should see 12c (0,0,z) for the hexagonal setting and 12c (z,z,z) for the rhombohedral setting.  Your In atomic position appears to be in the hexagonal setting 12c (0,0,z), where z = 0.3576.
 
 In Wien2k for R spacegroups (like R-3c), you to have to enter the atomic positions in the rhombohedral setting [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05554.html ].  Did you enter in StructGen the atomic positions in the rhombohedral setting?
 
 On 4/27/2015 8:20 PM, Hajar Nejati 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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