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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