[Wien] a rhombohedral structure

Hajar Nejati hajar.nejatipoor at yahoo.com
Tue Apr 28 04:20:57 CEST 2015


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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