<div dir="auto"><div>I think Gavin has at least 99% of the problem -- the lattice parameters are really, really wrong.<br><br><div data-smartmail="gmail_signature">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jun 3, 2020, 07:06 Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<p>Are the lattice constants okay?</p>
<p><br>
</p>
<p>The webpage <a href="https://urldefense.com/v3/__https://materialsproject.org/materials/mp-352/__;!!Dq0X2DkFhyF93HkjWTBQKhk!BasxmqHidj-utv4APwMn45yGG6l5VW7qvta6ohJENISg3mQ6dCU-sujsT5x0Tu6RvycNMg$" target="_blank" rel="noreferrer">https://materialsproject.org/materials/mp-352/</a> has:</p>
<p><br>
</p>
<p>a = 5.142 Å, b = 5.195 Å, c = 5.326 Å (or a = 9.716976 bohr, b =
9.817131 bohr, c = 10.064685 bohr)</p>
<p><br>
</p>
<p>In your struct file below, I see:<br>
</p>
<p><br>
</p>
<p><font color="#ff0000">a = 0.523454 bohr, b = 0.648176 bohr, c =
0.633059 bohr</font></p>
<p><br>
</p>
<p>About struct file always being in bohr:
<a href="https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01967.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BasxmqHidj-utv4APwMn45yGG6l5VW7qvta6ohJENISg3mQ6dCU-sujsT5x0Tu7Ak3l1BQ$" target="_blank" rel="noreferrer">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01967.html</a><br>
</p>
<p><br>
</p>
<div>On 6/3/2020 5:19 AM, Tran, Fabien
wrote:<br>
</div>
<blockquote type="cite">
<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 style="display:inline-block;width:98%">
<div id="m_2604771329074499450divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien
<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer"><wien-bounces@zeus.theochem.tuwien.ac.at></a> on behalf of
Arvind Kumar <a href="mailto:arvindkumar@arsd.du.ac.in" target="_blank" rel="noreferrer"><arvindkumar@arsd.du.ac.in></a><br>
<b>Sent:</b> Wednesday, June 3, 2020 12:52 PM<br>
<b>To:</b> <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">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">
<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>
<blockquote type="cite">
</blockquote>
</div>
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