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<p>Sounds like something you could find out for yourself by doing a
simple test:</p>
1. Run it like normal<br>
2. Run it with your change to the local rotation matrix in
case.struct<br>
3. Compare the result (or check it using one of the two ways
described in Appendix A "Local rotation matrices" on page 247 in the
WIEN2k 18.2 usersguide [
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a>
])<br>
<p>However, if you don't know what you are doing the program could
give you GIGO [
<a class="moz-txt-link-freetext" href="https://en.wikipedia.org/wiki/Garbage_in,_garbage_out">https://en.wikipedia.org/wiki/Garbage_in,_garbage_out</a> ] or crash.<br>
</p>
<p>Though, from following the mailing list Nettiquette [
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/">http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/</a> ], you
probably read it already that it is not recommend to change the
symmetry matrix from "x symmetry" unless you know what your doing
[
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-August/009618.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-August/009618.html</a>
,
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00181.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00181.html</a>
].<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 1/15/2019 8:11 PM, 姜若诗 wrote:<br>
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<p class="MsoNormal"><span lang="EN-US"> Hello,I want to ask
something about the symmetry matrix in the case.struct.</span></p>
<p class="MsoNormal"><span lang="EN-US">If I change the order of
the symmetry matrix in the case.struct. For example, the
first matrix is not unitary,I change the eighth matrix and
the first matrix in the case.struct_st in ordet to make sure
the first one is unitary,then I run it.Will it have some
influence to my result?<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> Wish your reply.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">
Sincerely<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">
Jasmine</span></p>
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