Dear Dr. Marks
I attached here case.struct.
Thanks
From: Laurence Marks <l-ma...@northwestern.edu>
To: A Mailing list for WIEN2k users <wien@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.nejatip...@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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
r3c.struct
Description: Binary data
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
