<div dir="ltr">Dear Prof. Gavin,<div><br></div><div> Thank you so much for your elaborated reply. It works.</div><div><br></div><div>Thanks once again,</div><div><br></div><div>with best regards,</div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, 26 Jun 2021 at 19:57, Gavin Abo <<a href="mailto:gabo13279@gmail.com">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>I cannot remember for sure, but I think WIEN2k might need you to
use 14_P21/a spacegroup setting in StructGen. It looks like your
struct file in StructGen has 14_P21/c.</p>
<p>Have you perhaps went to:<br>
</p>
<p><a href="https://materialsproject.org/materials/mp-7944/#" target="_blank">https://materialsproject.org/materials/mp-7944/#</a><br>
</p>
<p>Click CIF next to Final Structure and click on Symmetrized to
download NaSb_mp-7944_symmetrized.cif</p>
<p>Then, did you go to:<br>
</p>
<p><a href="https://jp-minerals.org/vesta/en/download.html" target="_blank">https://jp-minerals.org/vesta/en/download.html</a><br>
</p>
<p>Download VESTA.</p>
<p>Then, open VESTA 3.5.7 and drag/drop NaSb_mp-7944_symmetrized.cif
into it.</p>
<p>Click Edit -> Edit Data -> Unit Cell<br>
</p>
<p>Select "P 21/a (Unique axis c)"</p>
<p>Click Apply, then click OK</p>
<p>Click File -> Export Data and Save as NaSb.cif<br>
</p>
<p>Finally, get NaSb.struct using:</p>
<p>cif2struct NaSb.cif</p>
<p>If you have not done that, maybe give that a try.<br>
</p>
<p>That should be because sgroup requires that you use the "14 [P
21/c] [unique axis c] [cell choice 1]" setting. The sgroup program
uses coded names according to the International Tables 1992 [
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08153.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08153.html</a>
]. I believe "14 [P 21/c] [unique axis c] [cell choice 1]" may be
equivalent to "P 21/a (Unique axis c)".</p>
<div>On 6/26/2021 7:23 AM, shamik
chakrabarti wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear Wien2k users,
<div><br>
</div>
<div> I am trying to do ABC & Gamma
optimization of a monoclinic lattice. At the cif file of the
structure, the angle Beta was greater than 90 while Alpha
& Gamma were 90 degree. To incorporate with the usual
formalism of wien 2k I have changed the angle Beta to Gamma
& Gamma to Beta. I have also alternate b to c & c to b
& also y-coordinates to z coordinates & z coordinates
to y-coordinates. However, with this changed struct file when
I saved the structure (file attached) the warning is coming as
" space group is not consistent with cell parameters" & I
not able to move further.</div>
<div><br>
</div>
<div>Any response will be appreciated.</div>
<div><br>
</div>
<div>Thanks in advance,</div>
<div><br>
</div>
<div>with regards,<br>
-- <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>
<blockquote type="cite"></blockquote>
</div>
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</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>