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<p>For C16H20O7, did you happen to use the cif from [1]?</p>
<p>If so, I suppose you viewed it in xcrysden:<br>
</p>
<p>username@computername:~/wiendata/1503927$ ls -l<br>
total 12<br>
-rw-r--r-- 1 username username 10283 Jul 13 23:38 1503927.cif<br>
username@computername:~/wiendata/1503927$ cif2struct 1503927.cif <br>
T monoclinic<br>
username@computername:~/wiendata/1503927$ xcrysden --wien_struct
1503927.struct <br>
</p>
<p>As you might have read in the mailing list archive such as at [2]
and [3], you cannot have partial occupancies or overlapping
atoms/spheres, respectively.<br>
</p>
<p>For the overlapping spheres of C seen in xcrysden [4], how did
you address that? Did you find and use a structure having
different structure parameters? Did you change the structure into
a supercell [5,6]?<br>
</p>
[1] <a class="moz-txt-link-freetext" href="http://crystallography.net/cod/1503927.html">http://crystallography.net/cod/1503927.html</a><br>
[2]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05079.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05079.html</a><br>
[3]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02997.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02997.html</a><br>
[4]
<a class="moz-txt-link-freetext" href="https://drive.google.com/file/d/1eJnD8IYS5tlygaFpVBB5ZgYpZOnBvi77/view?usp=drive_link">https://drive.google.com/file/d/1eJnD8IYS5tlygaFpVBB5ZgYpZOnBvi77/view?usp=drive_link</a><br>
[5]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05007.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05007.html</a><br>
[6]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00226.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00226.html</a><br>
<div class="moz-cite-prefix"><br>
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<div class="moz-cite-prefix">On 7/14/2023 4:59 AM, karina Khan
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CADX0d2-AVVi=3VyQnEEqLHnTPWQ-3WxSynTNuoSwdWRAWWXv_g@mail.gmail.com">
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<div dir="auto">Ok I will keep this thing in my mind for future</div>
<div dir="auto">This command works well with different systems
like Cs2AgInBr6, BP but not with system having molecular
formula C24H72N8In2Br14 and C16H20O7<br>
</div>
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<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Thu, 13 Jul, 2023, 8:34 PM
Peter Blaha, <<a href="mailto:peter.blaha@tuwien.ac.at"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">peter.blaha@tuwien.ac.at</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>I cannot reproduce this. It works perfectly fine with me.</p>
<p>Please try again in another case. Or use the recommended
fast mode. This will set automatically good parameters in
case.in0/1/2 and klist, and not the "stupid" defaults of
the step by step initialization.</p>
<p>PS: You cannot send large images to the mailing list.
There is a limit of 40 kB per message.<br>
</p>
<p><br>
</p>
<div>Am 13.07.2023 um 11:48 schrieb karina Khan:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>Dear Wien2k users,</div>
<div> During initialisation, I
stuck up in the step <b>view case.outpd and cp
case.in0_std case.in0, </b>when I click on the step
save and initlapw, I get a <b>System Error couldn't
write to/. </b> back to last page. <br>
</div>
<div>However this step is working for the other sample
but not for this new sample having 32 atoms.</div>
<div>Looking for your suggestions</div>
<div>
<div dir="ltr" class="gmail_signature">
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<div>
<div dir="ltr"><b><font color="#0b5394">Thanks
& Regards<span
style="font-family:Wingdings;font-size:48px"></span></font></b></div>
<div><b><font color="#0b5394">Karina
Khan</font></b></div>
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20px;width:1142px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:medium">
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