<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_1430174284319_4719" style="font-family: times new roman, new york, times, serif; font-size: 16px;"><div id="yui_3_16_0_1_1430174284319_4718" style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"><div id="yui_3_16_0_1_1430174284319_4721" class="y_msg_container"><div id="yiv9916144126"><div id="yui_3_16_0_1_1430174284319_4727"><div id="yui_3_16_0_1_1430174284319_4726" style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;"><div class="yiv9916144126yahoo_quoted" id="yiv9916144126yui_3_16_0_1_1430214800685_4713" style="display:block;"><div style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;" id="yiv9916144126yui_3_16_0_1_1430214800685_4712"><div style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;" id="yiv9916144126yui_3_16_0_1_1430214800685_4711"><div dir="ltr" id="yui_3_16_0_1_1430174284319_4772">Thank you so so much dear Gavin Abo.</div><div id="yui_3_16_0_1_1430174284319_4941" dir="ltr">I got your reply and applied that successfully.<br></div><div id="yui_3_16_0_1_1430174284319_4927" dir="ltr"><br></div><div id="yui_3_16_0_1_1430174284319_4926" dir="ltr">The best for you</div><div id="yui_3_16_0_1_1430174284319_4922" dir="ltr"><br></div><div id="yui_3_16_0_1_1430174284319_4923" dir="ltr">Sincerely yours</div><div id="yui_3_16_0_1_1430174284319_4924" dir="ltr">Hajar<br></div><div id="yui_3_16_0_1_1430174284319_4771"><br> </div><div class="yiv9916144126y_msg_container" id="yiv9916144126yui_3_16_0_1_1430214800685_4717"><div id="yiv9916144126">
<div id="yiv9916144126yui_3_16_0_1_1430214800685_4716">
<div class="yiv9916144126moz-cite-prefix" id="yiv9916144126yui_3_16_0_1_1430214800685_4715">1) Go to:
<a rel="nofollow" class="yiv9916144126moz-txt-link-freetext" target="_blank" href="http://www.cryst.ehu.es/cryst/get_wp.html" id="yiv9916144126yui_3_16_0_1_1430214800685_4714">http://www.cryst.ehu.es/cryst/get_wp.html</a><br>
<br>
2) Put 167 in the box and click ITA Settings<br>
<br>
3) Click the "R-3c :r" link<br>
<br>
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.<br>
<br>
In Wien2k for R spacegroups (like R-3c), you to have to enter the
atomic positions in the rhombohedral setting [
<a id="yui_3_16_0_1_1430174284319_4897" rel="nofollow" class="yiv9916144126moz-txt-link-freetext" target="_blank" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05554.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05554.html</a>
]. Did you enter in StructGen the atomic positions in the
rhombohedral setting?<br>
<br>
On 4/27/2015 8:20 PM, Hajar Nejati wrote:<br>
</div>
<blockquote id="yui_3_16_0_1_1430174284319_4968" type="cite">
<div id="yui_3_16_0_1_1430174284319_4967" style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:16px;">
<div id="yiv9916144126yui_3_16_0_1_1430186865508_3584" dir="ltr">Dear Dr.
Blaha and wien2k users</div>
<div id="yiv9916144126yui_3_16_0_1_1430186865508_3584" dir="ltr"><br>
</div>
<div id="yiv9916144126yui_3_16_0_1_1430186865508_3584" 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 id="yiv9916144126yui_3_16_0_1_1430186865508_3584" dir="ltr">a=b=5.4928,
c= 14.4242</div>
<div id="yiv9916144126yui_3_16_0_1_1430186865508_3584" dir="ltr">In position:
12c (0, 0, 0.3576)</div>
<div id="yiv9916144126yui_3_16_0_1_1430186865508_3584" dir="ltr">O position:
18e (0.2961, 0, 0.25)</div>
<div id="yiv9916144126yui_3_16_0_1_1430186865508_3584" dir="ltr"><br>
</div>
<div id="yiv9916144126yui_3_16_0_1_1430186865508_3584" dir="ltr">With the
default Rmt in w2web, the charge of In leaks out. Increasing
the Rmt leads to the nn error.</div>
<div id="yiv9916144126yui_3_16_0_1_1430186865508_3584" dir="ltr">Can help me
for making this struct?</div>
<div id="yiv9916144126yui_3_16_0_1_1430186865508_3584" dir="ltr"><br>
</div>
<div id="yiv9916144126yui_3_16_0_1_1430186865508_3584" dir="ltr">The best <br>
</div>
</div>
</blockquote>
<br>
</div>
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