<div dir="ltr">Dear Prof. Gavin,<br><div><br></div><div> I have another query. I want to transform the DFT converged struct file with B112/m [ cell choice 2 ] (No. 12) to the analogue of Experimental cif file with C12/m1 [ cell choice 1 ] (No. 12) . But, as the struct file comes with P type, it is not able to be recognized as B112/m [ cell choice 2 ] (No. 12) in the link you have provided. Please suggest what to do?</div><div><br></div><div>with kind regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 27 Jul 2022 at 14:46, shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com">shamik15041981@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto">Dear Prof. Gavin,<div dir="auto"> . . . . . . Thank you for your informative response Sir. It is very helpful for me.</div><div dir="auto"><br></div><div dir="auto">With kind regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jul 27, 2022, 13:47 Gavin Abo <<a href="mailto:gabo13279@gmail.com" target="_blank">gabo13279@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>If it is the "Transformation matrix (P,p)" that you are looking
for, you can get it as follows.<br>
</p>
<p>1. Go to: <a href="https://www.cryst.ehu.es/cryst/setstru.html" rel="noreferrer" target="_blank">https://www.cryst.ehu.es/cryst/setstru.html</a></p>
<p>2. Click Browse button and select your Li3Co2SbO6_EXP_ncm.cif</p>
<p>3. Click Transform button</p>
<p>4. Select Initial C 1 2/m 1 [ cell choice 1 ]</p>
<p>5. Select Final B 1 1 2/m [ cell choice 2 ]</p>
<p>6. Click Transform button</p>
<p>7. Finally, you should see the following:<br>
</p>
<p><b>Initial Setting</b>: C12/m1 [ cell choice 1 ] (No. 12)<br>
<br>
12<br>
5.2161 8.9888 5.1706 90 <font color="#ff8000">110.082</font> 90</p>
<p>...<br>
</p>
<p><b>Final Setting</b>: B112/m [ cell choice 2 ] (No. 12)<br>
<br>
12 #B112/m:c2<br>
5.2161 5.9516 8.9888 90.00 90.00 <font color="#0000ff">125.32</font></p>
<p>...<br>
</p>
<p><b>Transformation matrix (P, p): a,-a-c,b; 0,0,0</b><br>
<br>
Matrix form:<br>
<br>
(P, p) = <br>
<br>
[ 1 -1 0 ] [ 0]<br>
[ 0 0 1 ] [ 0]<br>
[ 0 -1 0 ] [ 0]<br>
</p>
<p>Kind Regards,</p>
Gavin<br>
WIEN2k user<br>
<div><br>
</div>
<div>References:</div>
<div><br>
</div>
<div><a href="https://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-doc-trmat" rel="noreferrer" target="_blank">https://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-doc-trmat</a><br>
</div>
<div><br>
</div>
<div><a href="https://mattermodeling.stackexchange.com/questions/4090/rotation-of-crystal-structure-to-match-another-structure-of-the-same-compound-po" rel="noreferrer" target="_blank">https://mattermodeling.stackexchange.com/questions/4090/rotation-of-crystal-structure-to-match-another-structure-of-the-same-compound-po</a><br>
</div>
<div><br>
</div>
<div>On 7/25/2022 9:46 AM, shamik
chakrabarti wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear Wien2k users,
<div> Please pardon me for asking
a question which may not directly linked to wien2k. I have two
structures of Li3Co2SbO6 (attached with this mail), one from
experiment & another from DFT simulation. The experimental
structure is monoclinic with angle Beta=110.082 degree. To
simulate this monoclinic structure I have to make the
following changes using Vesta; b to c, c to b, & angle
Gamma= 125.318 degree. My query is; how the value of angle
different from 90 degree changes from <font color="#ff8000">110.082</font>
degree to <font color="#0000ff">125.318</font> degree? Could
you suggest the symmetry operation required to change this
value?</div>
<div><br>
</div>
<div>Looking forward to your reply.</div>
<div><br>
</div>
<div>with regards,<br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">Dr. Shamik
Chakrabarti</div>
<div style="font-size:small">Research Fellow </div>
<div style="font-size:small">Department of
Physics</div>
<div style="font-size:small">Indian Institute of
Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar, India</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
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</blockquote></div>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>