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<div class="moz-cite-prefix">Dear Pooja,<br>
</div>
<blockquote type="cite"
cite="mid:CA+EPed=6fagPzRmbRKaaFm4sez93B0VhLTq8j1tpPSFjr6ZKMw@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="auto">Inspite of multiplying the lattice constant by 2,
I get the same error.</div>
</blockquote>
<p>You have to think about what ibrav=2 means and then which
supercell you obtain by the procedure you described in xcrysden. A
small hint try googling: primitive vs conventional fcc crystal
unit cell, for convenience here is the description of the ibrav
parameter in QE: <br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm200">https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm200</a></p>
<p>Best Regards,</p>
<p>Matic Poberznik</p>
<pre class="moz-signature" cols="72">--
Matic Poberznik
CNR-IOM, Trieste, Italy </pre>
<p> </p>
<blockquote type="cite"
cite="mid:CA+EPed=6fagPzRmbRKaaFm4sez93B0VhLTq8j1tpPSFjr6ZKMw@mail.gmail.com">
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Thu, 4 Mar 2021, 7:00 pm
박민규, <<a href="mailto:minkyupark@ulsan.ac.kr"
moz-do-not-send="true">minkyupark@ulsan.ac.kr</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div style="word-wrap:break-word;line-break:after-white-space">
Dear Pooja,
<div><br>
</div>
<div>Try to check your structure again.</div>
<div>It does not look like a supercell, </div>
<div>because you did not change the lattice constant
accordingly.</div>
<div><br>
</div>
<div>Best,<br>
<div>
<div dir="auto"
style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;word-wrap:break-word;line-break:after-white-space">
<div dir="auto"
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<div dir="auto"
style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;word-wrap:break-word;line-break:after-white-space">
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style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;word-wrap:break-word;line-break:after-white-space">
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<div>==================================================</div>
<div>Minkyu Park</div>
<div>Research Institute of Basic Sciences,
University of Ulsan,</div>
<div>93, Daehak-ro, Nam-gu, Ulsan, 44610
Republic of Korea</div>
<div><a href="mailto:minkyupark@ulsan.ac.kr"
target="_blank" rel="noreferrer"
moz-do-not-send="true">minkyupark@ulsan.ac.kr</a></div>
<div>+82-52-259-1473</div>
<div>==================================================</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<div><br>
<blockquote type="cite">
<div>On 4 Mar 2021, at 6:16 PM, Pooja Vyas <<a
href="mailto:poojavyas595@gmail.com"
target="_blank" rel="noreferrer"
moz-do-not-send="true">poojavyas595@gmail.com</a>>
wrote:</div>
<br>
<div>
<div dir="ltr">All details are in input files. How
do I solve this problem?<br>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Thu, Mar 4,
2021 at 2:44 PM sally issa <<a
href="mailto:sally.issa1@outlook.com"
target="_blank" rel="noreferrer"
moz-do-not-send="true">sally.issa1@outlook.com</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 dir="auto">I have the same calcul with 128
atoms, sometimes it appears this error but I
change the K mesh or the periodic condition
are not good one.
<div>What you use for k point? <br>
<div dir="ltr"><br>
<blockquote type="cite">On 4 Mar 2021, at
09:57, Pooja Vyas <<a
href="mailto:poojavyas595@gmail.com"
target="_blank" rel="noreferrer"
moz-do-not-send="true">poojavyas595@gmail.com</a>>
wrote:<br>
<br>
</blockquote>
</div>
<blockquote type="cite">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div>Dear users,</div>
<div>I have an input script (<a
href="http://scf1.in/"
target="_blank" rel="noreferrer"
moz-do-not-send="true">scf1.in</a>
attached below) of CaO with 2
atoms. It runs fine for scf
calculation.</div>
<div>I want to compute the energy of
CaO with 64 atoms. So I opened <a
href="http://scf1.in/"
target="_blank" rel="noreferrer"
moz-do-not-send="true">
scf1.in</a> file in XCrysden so
it displayed 27 atoms and then I
followed the below steps:</div>
<div>1) Display->Unit of
repetition -> translational
asymmetric unit</div>
<div>2) Above step reduced 27 atoms
to 4 Ca and 4 O atoms totalling 8.</div>
<div>3) Then I followed
Modify->number of units drawn
and selected 2,2,2 in it. So, it
displayed 8 atoms*(2*2*2)= 64
atoms.</div>
<div><br>
</div>
<div>I took these atomic positions
and made the file <a
href="http://scf2.in/"
target="_blank" rel="noreferrer"
moz-do-not-send="true">
scf2.in</a> attached below. But
on running that script for scf
calculation, it shows me the
following error:</div>
<div><br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
task # 1<br>
from check_atoms : error #
1<br>
atoms # 1 and # 2 differ
by lattice vector (-1, 1, 0) in
crystal axis<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br>
</div>
<div>The error is due to overlapping
of atoms. But can anyone let me
know how I can compute the energy
of 64 atoms? How do I figure out
the equivalent atomic positions
which causes this error?<br>
<div><br>
<br>
</div>
</div>
</div>
</div>
<div><<a href="http://scf1.in/"
target="_blank" rel="noreferrer"
moz-do-not-send="true">scf1.in</a>></div>
<div><<a href="http://scf2.in/"
target="_blank" rel="noreferrer"
moz-do-not-send="true">scf2.in</a>></div>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
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