Sorry, I can not understand what do you mean B2/m symmetry?<div><br><div class="gmail_quote">2011/5/19 Ghosh SUDDHASATTWA <span dir="ltr"><<a href="mailto:ssghosh@igcar.gov.in">ssghosh@igcar.gov.in</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
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<p class="MsoNormal"><font size="2" face="Times New Roman"><span style="font-size:11.0pt">Have you converted your structure to B2/m symmetry? </span></font></p>
<p class="MsoNormal"><font size="2" face="Times New Roman"><span style="font-size:11.0pt"> </span></font></p>
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<p class="MsoNormal"><b><font size="2" face="Tahoma"><span style="font-size:10.0pt;font-family:Tahoma;font-weight:bold">From:</span></font></b><font size="2" face="Tahoma"><span style="font-size:10.0pt;font-family:Tahoma">
<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>
[mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>] <b><span style="font-weight:bold">On Behalf Of </span></b>Rostam
Golesorkhtabar<br>
<b><span style="font-weight:bold">Sent:</span></b> Thursday, May 19, 2011 2:07
PM<br>
<b><span style="font-weight:bold">To:</span></b>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<b><span style="font-weight:bold">Subject:</span></b> [Wien]
COULD NOT DETERMINE LOCAL ROTATION MATRIX</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt">Dear all WIEN2k user</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt">I have a problem during the initialization of very simple
structure. this is my structure:</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt"> </span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt">Al</span></font>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt">CXZ LATTICE,NONEQUIV.ATOMS: 1 12 C2/m</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt"> RELA</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt"> 7.636043 6.156375 7.636043 90.000000 90.00000
138.091152</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt">ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt"> MULT= 1
ISPLIT= 8</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt">Al1 NPT= 781 R0=0.00010000 RMT=
2.5000 Z: 13.0</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt">
0.0000000 1.0000000 0.0000000</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt">
0.0000000 0.0000000 1.0000000</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt"> 4 NUMBER OF SYMMETRY OPERATIONS</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt"> 1 0 0 0.00000000</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt"> 0 1 0 0.00000000</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt"> 0 0 1 0.00000000</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt"> 1</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt">-1 0 0 0.00000000</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt"> 0-1 0 0.00000000</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt"> 0 0 1 0.00000000</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt"> 2</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt">-1 0 0 0.00000000</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt"> 0-1 0 0.00000000</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt"> 0 0-1 0.00000000</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt"> 3</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt"> 1 0 0 0.00000000</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt"> 0 1 0 0.00000000</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt"> 0 0-1 0.00000000</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt"> 4</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt"> </span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt">If you execute x symmetry you will see this message at the
END of case. outputs file:</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt">COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt">And suggested struct file of symmetry program is corrupted as
well.</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt">Please let me know how can solve this problem</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt"> </span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt">Thank you very much in advance</span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt">Rostam</span></font></p>
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<br></blockquote></div><br></div>