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 (
Dear Dr. Marks
I attached here case.struct.
Thanks
From: Laurence Marks
To: A Mailing list for WIEN2k users
Sent: Tuesday, April 28, 2015 7:05 AM
Subject: Re: [Wien] a rhombohedral structure
What are the rmt's? Attach your struct file.___
Professor Lau
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 hexago
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 see
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
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