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<p>Are the lattice constants okay?</p>
<p><br>
</p>
<p>The webpage <a class="moz-txt-link-freetext" href="https://materialsproject.org/materials/mp-352/">https://materialsproject.org/materials/mp-352/</a> has:</p>
<p><br>
</p>
<p>a = 5.142 Å, b = 5.195 Å, c = 5.326 Å (or a = 9.716976 bohr, b =
9.817131 bohr, c = 10.064685 bohr)</p>
<p><br>
</p>
<p>In your struct file below, I see:<br>
</p>
<p><br>
</p>
<p><font color="#ff0000">a = 0.523454 bohr, b = 0.648176 bohr, c =
0.633059 bohr</font></p>
<p><br>
</p>
<p>About struct file always being in bohr:
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01967.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01967.html</a><br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 6/3/2020 5:19 AM, Tran, Fabien
wrote:<br>
</div>
<blockquote type="cite" cite="mid:1591183152648.35363@tuwien.ac.at">
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<style type="text/css" style="display:none"><!-- p { margin-top: 0px; margin-bottom: 0px; }--></style>
<p>Hi,</p>
<p><span style="font-size: 12pt;"><br>
</span></p>
<p><span style="font-size: 12pt;">What is the problem?</span><span
style="font-size: 12pt;"> Is the resulting
</span><span style="font-size: 12pt;">st</span><span
style="font-size: 12pt;">ruct file not the one you expected?
How did you generate the struct file (e.g., from cif file)?</span><br>
</p>
<p><br>
</p>
<p><br>
</p>
<div style="color: rgb(33, 33, 33);">
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien
<a class="moz-txt-link-rfc2396E" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"><wien-bounces@zeus.theochem.tuwien.ac.at></a> on behalf of
Arvind Kumar <a class="moz-txt-link-rfc2396E" href="mailto:arvindkumar@arsd.du.ac.in"><arvindkumar@arsd.du.ac.in></a><br>
<b>Sent:</b> Wednesday, June 3, 2020 12:52 PM<br>
<b>To:</b> <a class="moz-txt-link-abbreviated" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br>
<b>Subject:</b> [Wien] Reagarding StructGen in Wien2K19.1</font>
<div> </div>
</div>
<div>
<div dir="ltr">Dear Sir,
<div>I am running the Wien2K19.1 version on my laptop. I am
trying to generate Monoclinic structure of HfO2 and
La2NiMnO6 but facing problems to generate the correct
struct file. </div>
<div><br>
</div>
<div>Struct file for reference as: {(Space Group 14 (P21/c)]</div>
<div><br>
</div>
<div>HfO2-m
<br>
P LATTICE,NONEQUIV.ATOMS: 2 14_P21/c
<br>
MODE OF CALC=RELA unit=ang <br>
<font color="#ff0000">0.523454 0.648176 0.633059</font>
90.000000 99.730000 90.000000<br>
ATOM -1: X=0.27700000 Y=0.04200000 Z=0.33500000<br>
MULT= 4 ISPLIT= 8<br>
ATOM -1:X= 0.72300000 Y=0.95800000 Z=0.66500000<br>
ATOM -1:X= 0.72300000 Y=0.54200000 Z=0.16500000<br>
ATOM -1:X= 0.27700000 Y=0.45800000 Z=0.83500000<br>
Hf NPT= 781 R0=0.00000500 RMT= 0.1100 Z:
72.000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM 2: X=0.44700000 Y=0.75900000 Z=0.48300000<br>
MULT= 4 ISPLIT= 8<br>
ATOM 2:X= 0.55300000 Y=0.24100000 Z=0.51700000<br>
ATOM 2:X= 0.55300000 Y=0.25900000 Z=0.01700000<br>
ATOM 2:X= 0.44700000 Y=0.74100000 Z=0.98300000<br>
O NPT= 781 R0=0.00010000 RMT= 0.1000 Z:
8.000<br>
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000<br>
0.0000000 0.0000000 0.0000000<br>
0.0000000 0.0000000 0.0000000<br>
0 NUMBER OF SYMMETRY OPERATIONS<br clear="all">
<div><br>
</div>
<div><br>
</div>
<div>Similar problems, I am facing for other monoclinic
structures. Please guide me and suggest me, what I have
to do to resolve this.</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>with regards, </div>
<div>Arvind </div>
<div><br>
</div>
<div><br>
</div>
-- <br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">Dr. Arvind Kumar
<div>Assistant Professor</div>
<div>Department of Physics</div>
<div>Atma Ram Sanatan Dharma College</div>
<div>(University of Delhi)</div>
<div>Dhaula Kuan, New Delhi-110021</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
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