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<p>Hi,</p>
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<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>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Arvind Kumar <arvindkumar@arsd.du.ac.in><br>
<b>Sent:</b> Wednesday, June 3, 2020 12:52 PM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> [Wien] Reagarding StructGen in Wien2K19.1</font>
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<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>
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<div>Struct file for reference as: {(Space Group 14 (P21/c)]</div>
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<div>HfO2-m <br>
P LATTICE,NONEQUIV.ATOMS: 2 14_P21/c <br>
MODE OF CALC=RELA unit=ang <br>
0.523454 0.648176 0.633059 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">
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<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>
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<div>with regards, </div>
<div>Arvind </div>
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<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>
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