<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:16px"><div id="yui_3_16_0_1_1430200612236_3093" dir="ltr"><span id="yui_3_16_0_1_1430200612236_3243">Dear Dr. Marks</span></div><div id="yui_3_16_0_1_1430200612236_3093" dir="ltr"><span><br></span></div><div id="yui_3_16_0_1_1430200612236_3093" dir="ltr"><span id="yui_3_16_0_1_1430200612236_3122">I attached here case.struct.</span></div><div id="yui_3_16_0_1_1430200612236_3093" dir="ltr"><span><br></span></div><div id="yui_3_16_0_1_1430200612236_3093" dir="ltr"><span id="yui_3_16_0_1_1430200612236_3267">Thanks</span></div><br> <div style="font-family: times new roman, new york, times, serif; font-size: 16px;" id="yui_3_16_0_1_1430200612236_3082"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;" id="yui_3_16_0_1_1430200612236_3081"> <div dir="ltr" id="yui_3_16_0_1_1430200612236_3080"> <hr size="1" id="yui_3_16_0_1_1430200612236_3121"> <font size="2" face="Arial" id="yui_3_16_0_1_1430200612236_3079"> <b><span style="font-weight:bold;">From:</span></b> Laurence Marks <L-marks@northwestern.edu><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Tuesday, April 28, 2015 7:05 AM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] a rhombohedral structure<br> </font> </div> <div class="y_msg_container" id="yui_3_16_0_1_1430200612236_3092"><br><div id="yiv7822604317"><div dir="ltr" id="yui_3_16_0_1_1430200612236_3120">What are the rmt's? Attach your struct file.</div>
<div dir="ltr" id="yui_3_16_0_1_1430200612236_3091">___________________________<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a rel="nofollow" target="_blank" href="http://www.numis.northwestern.edu/" id="yui_3_16_0_1_1430200612236_3123">www.numis.northwestern.edu</a><br>
<a rel="nofollow" target="_blank" href="http://muri4d.numis.northwestern.edu/" id="yui_3_16_0_1_1430200612236_3138">MURI4D.numis.northwestern.edu</a><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi</div>
<div class="yiv7822604317gmail_quote">On Apr 27, 2015 9:25 PM, "Hajar Nejati" <<a rel="nofollow" ymailto="mailto:hajar.nejatipoor@yahoo.com" target="_blank" href="mailto:hajar.nejatipoor@yahoo.com">hajar.nejatipoor@yahoo.com</a>> wrote:<br><blockquote class="yiv7822604317gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
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<div dir="ltr">Dear Dr. Blaha and wien2k users</div>
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<div dir="ltr">I have problem for making the case. struct for In2O3 in rhombohedral crystal with spacegroup R-3c (167) and these parameters:</div>
<div dir="ltr">a=b=5.4928, c= 14.4242</div>
<div dir="ltr">In position: 12c (0, 0, 0.3576)</div>
<div dir="ltr">O position: 18e (0.2961, 0, 0.25)</div>
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<div dir="ltr">With the default Rmt in w2web, the charge of In leaks out. Increasing the Rmt leads to the nn error.</div>
<div dir="ltr">Can help me for making this struct?</div>
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<div dir="ltr">The best </div>
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</blockquote></div></div><br>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br><br><br></div> </div> </div> </div></body></html>