<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<p><font face="Times New Roman">If you have a </font>struct file
with spacegroup B112/m [ cell choice 2 ] (No. 12), you should be
able to view it in StructGen for example then copy and paste the
structure parameters from it into SETSTRU [1] box for converting
it to C12/m1 [ cell choice 1 ] (No. 12). <br>
</p>
<p>Alternatively, you could likely open the struct file with
spacegroup B112/m [ cell choice 2 ] (No. 12) in VESTA and export
it as a cif file. Then, you could try loading that cif file in
SETSTRU for converting it to C12/m1 [ cell choice 1 ] (No. 12).</p>
<p>In the WIEN2k 21.1 usersguide (UG) on page 231, there is section
"9.24 struct2cif" [2]. Instead of VESTA, there is struct2cif that
you could try.</p>
<p>On the other hand, if your struct file has a P lattice type with
no space group, then you could use "x sgroup" (refer to section
"6.2 SGROUP" on page 114 of the UG [2]). If the P struct file
does indeed reduce to be a structure having the B112/m [ cell
choice 2 ] (No. 12), then you can accept the new struct file from
sgroup that has spacegroup B112/m [ cell choice 2 ] (No. 12). The
methods described above could then be used to get C12/m1 [ cell
choice 1 ] (No. 12) using SETSTRU.<br>
</p>
[1] <a href="https://www.cryst.ehu.es/cryst/setstru.html"
rel="noreferrer" target="_blank" class="moz-txt-link-freetext">https://www.cryst.ehu.es/cryst/setstru.html</a><br>
[2]
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a>
<p>Kind Regards,</p>
Gavin<br>
WIEN2k user<br>
<br>
<div class="moz-cite-prefix">On 7/27/2022 7:53 AM, shamik
chakrabarti wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAA+63+rpbaT-uE1tXpFkj=ggx6xE0LPsoioikgE3JAU4oLrdDQ@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<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"
moz-do-not-send="true" class="moz-txt-link-freetext">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" moz-do-not-send="true"
class="moz-txt-link-freetext">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"
moz-do-not-send="true" class="moz-txt-link-freetext">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"
moz-do-not-send="true" class="moz-txt-link-freetext">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"
moz-do-not-send="true" class="moz-txt-link-freetext">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>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at"
rel="noreferrer" target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"
rel="noreferrer noreferrer" target="_blank"
moz-do-not-send="true" class="moz-txt-link-freetext">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"
rel="noreferrer noreferrer" target="_blank"
moz-do-not-send="true" class="moz-txt-link-freetext">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</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>
</blockquote>
</body>
</html>