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<p>This last input file leads to a correct structure. </p>
<p>Best regards</p>
<p>Xavier<br>
</p>
<div class="moz-cite-prefix">Le 04/06/2020 à 11:11, shamik
chakrabarti a écrit :<br>
</div>
<blockquote type="cite"
cite="mid:CAA+63+oFojw2DH6L0iKHqpMCRsE7VwcGEAyJFsG1LN-BZqiNig@mail.gmail.com">
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<div dir="ltr">Dear Xavier Sir,<br>
<div><br>
</div>
<div> With the modified cif file & origin
choice one, I get the structure as attached herewith this
mail. Kindly let me know if it is the structure you are asking
for. I am using wien2k 19.1.</div>
<div><br>
</div>
<div>with regards</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Thu, 4 Jun 2020 at 13:30,
Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at"
moz-do-not-send="true">fabien.tran@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">With
your modified cif file, I obtain at the end of init_lapw a
struct file which has two atoms per cell. Since there is no
atoms at the corners, it is visually not 100% clear that it is
the correct beta-Sn, but I guess it is (?).<br>
<br>
I am wondering where the problem with original cif file comes
from. From cif2struct or a non-conventional format of the cif
file? Maybe Peter knows.<br>
<br>
________________________________________<br>
From: Wien <<a
href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"
target="_blank" moz-do-not-send="true">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
on behalf of Xavier Rocquefelte <<a
href="mailto:xavier.rocquefelte@univ-rennes1.fr"
target="_blank" moz-do-not-send="true">xavier.rocquefelte@univ-rennes1.fr</a>><br>
Sent: Thursday, June 4, 2020 9:28 AM<br>
To: <a href="mailto:wien@zeus.theochem.tuwien.ac.at"
target="_blank" moz-do-not-send="true">wien@zeus.theochem.tuwien.ac.at</a><br>
Subject: Re: [Wien] Structure optimization of Beta -Sn<br>
<br>
Indeed, I used the one from VESTA! Yesteray night I was
working in<br>
parallel ;)<br>
<br>
Here is the file I previously sent with modification by hand
... the cif<br>
format was not totally supported by cif2struct.<br>
<br>
Regards<br>
<br>
Xavier<br>
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</blockquote>
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-- <br>
<div dir="ltr" class="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>
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<pre class="moz-signature" cols="72">--
------------------------
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
<a class="moz-txt-link-freetext" href="https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier">https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier</a>
------------------------
ICAMM2019 : VASP Workshop and International Materials Modelling Conf
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icamm2019.sciencesconf.org : Registration opening soon, see you there! </pre>
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