Re: [Wien] a rhombohedral structure
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
Re: [Wien] a rhombohedral structure
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 ___ 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 ___ 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
Re: [Wien] a rhombohedral structure
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 ___ 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
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-Gyorgi On 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= 14.4242 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 ___ 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
[Wien] a rhombohedral structure
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
