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<p>This space group has 2 settings, one with or without inversion at
the origin of the cell.</p>
<p>Wien2k uses the setting with inversion. <br>
</p>
<p>You must accept the changes made by sgroup (case.struct_sgroup).<br>
</p>
<div class="moz-cite-prefix">Am 24.04.2024 um 13:04 schrieb shamik
chakrabarti:<br>
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cite="mid:CAA+63+pN+6dU=KuJ0N_7=Rk_oyckaKuchdsJaOk3YQOBwPPvAQ@mail.gmail.com">
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<div>Dear Wien2k users,</div>
<div><br>
</div>
<div> I am started to simulate structure of
NiS2 (file attached), which showed an warning during x
symmetry<br>
</div>
<div><br>
</div>
<div>
<pre>SPACE GROUP CONTAINS INVERSION
BUT ATOMS SHOULD BE SHIFTED BY -0.00000000 2.76745775 -1.60073365
(NOTE: You must convert carthesian to internal coordinates)
alpha(3) .lt. 89.8; reset to 90.1
0.003u 0.000s 0:00.00 0.0% 0+0k 0+32io 0pf+0w
</pre>
<pre>I have tried to change the origin by changing the coordinates. However, the changed structure exhibit Rmt overlap
</pre>
<pre>Any comment would be highly appreciated.
</pre>
<pre>with regards,
</pre>
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<br>
<span class="gmail_signature_prefix">-- </span><br>
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<div style="font-size:small">Dr. Shamik
Chakrabarti</div>
<div style="font-size:small">Research Fellow </div>
<div style="font-size:small">Department of Physics</div>
<div style="font-size:small">Indian Institute of
Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar, India</div>
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</pre>
</blockquote>
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