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<p>Look at your "SnS2_Vopt_GGA_initial.struct" file (with text
editor [1]).</p>
<p>I see:</p>
<p>...</p>
<p>H LATTICE,NONEQUIV.ATOMS: 2164_P-3m1 <br>
</p>
<p>...<br>
</p>
<p>ATOM -2: <font color="#ff0000">X=0.33330000 Y=0.66670000</font>
Z=0.23026000 <br>
</p>
<p>...<br>
</p>
<p>Refer to the previous mailing list post last week and links
herein [2] about why 0.33330000 and 0.66670000 cannot be used for
1/3 (e.g., needs to be 0.33333333) and 2/3, respectively. <br>
</p>
[1] <a class="moz-txt-link-freetext" href="https://en.wikipedia.org/wiki/List_of_text_editors">https://en.wikipedia.org/wiki/List_of_text_editors</a><br>
[2]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19486.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19486.html</a><br>
<div class="moz-cite-prefix"><br>
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<div class="moz-cite-prefix">On 1/24/2020 4:54 AM, shamik
chakrabarti wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAA+63+qtF16+KhvQZFw97S4pJS7MVr4O5NpkRUQJvqZZ4HwggQ@mail.gmail.com">
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<div dir="ltr">Dear Wien2k users,
<div> We are trying to simulate
the properties of SnS2. We have created a struct file from cif
file of SnS2 and then have modified the structure according to
rietveld refinement. However we are getting error "plane wave
exhausted" due to the wrong struct file created during
initialization. I am sending both the cif file and the
modified struct files herewith this mail for your reference. </div>
<div><br>
</div>
<div>We are getting this wrong struct file during "save
structure".</div>
<div><br>
</div>
<div>Please convey us what we are supposed to do. Thanks in
advance.</div>
<div><br>
</div>
<div>with regards,</div>
<br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr" class="gmail_signature"
data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<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>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:CAA+63+qtF16+KhvQZFw97S4pJS7MVr4O5NpkRUQJvqZZ4HwggQ@mail.gmail.com"></blockquote>
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