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<p>I believe I have experienced that in the past, where it seemed
quite normal in some rare cases that sometimes sgroup would have
to be ran more than once to shuffle the atomic positions and/or
lattice parameters around until sgroup locked in on the equivalent
arrangement that it likes.<br>
</p>
<p><br>
</p>
<p>However, you shouldn't ignore the Mult and ityp issues report by
"x nn" that exist with the MoS2-Ti-2.struct that you attached.
Usually, it is better to address those first before proceeding
with "x sgroup".</p>
<p><br>
</p>
<p>Such advice you should find to not be new if you search the
mailing list archive. For example:<br>
</p>
<p><br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09897.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09897.html</a></p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21879.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21879.html</a></p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05509.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05509.html</a></p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10540.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10540.html</a></p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07769.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07769.html</a></p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20320.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20320.html</a></p>
<p></p>
<p><br>
</p>
<p>username@computername:~/wiendata/MoS2-Ti-2$ ls -l<br>
total 8<br>
-rw-r--r-- 1 username username 7754 Jul 5 10:17 MoS2-Ti-2.struct<br>
username@computername:~/wiendata/MoS2-Ti-2$ x nn<br>
specify nn-bondlength factor: (usually=2) [and optionally dlimit,
dstmax (about 1.d-5, 20)]<br>
2<br>
...<br>
<font color="#ff0000"> WARNING: Mult not equal. PLEASE CHECK
outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file</font><br>
<br>
NN created a new MoS2-Ti-2.struct_nn file<br>
STOP NN created a new CASE.STRUCT_NN FILE<br>
0.274u 0.004s 0:00.95 28.4% 0+0k 0+600io 0pf+0w<br>
</p>
<br>
<p>Kind Regards,</p>
<p>Gavin</p>
<p>WIEN2k user<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 7/5/2022 4:14 PM, delamora wrote:<br>
</div>
<blockquote type="cite"
cite="mid:SN6PR06MB5311269898FF4A0B492E6FEACB819@SN6PR06MB5311.namprd06.prod.outlook.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<style type="text/css" style="display:none;">P {margin-top:0;margin-bottom:0;}</style>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
Thank you,</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
But there is something strange;</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
If <br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
MoS2-Ti.struct</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
is the doped supercell but without having run "x struct", then
if I do;</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
x sgroup<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<span>cp MoS2-Ti.struct_sgroup MoS2-Ti.struct</span><br>
<span>init -b</span><br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
it does not work</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
But if I do;</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<span style="font-size:12pt">x sgroup</span>
<div style="font-size:12pt"><span>cp MoS2-Ti.struct_sgroup
MoS2-Ti.struct</span><span></span></div>
<span style="font-size:12pt">x sgroup</span>
<div style="font-size:12pt"><span>cp MoS2-Ti.struct_sgroup
MoS2-Ti.struct</span><span></span></div>
init -b</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
it works</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
Pablo</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
The attached struct is the doped struct without having run "x
struct"<br>
</div>
</blockquote>
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