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Dear Pooja,
<div class=""><br class="">
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<div class="">Try to check your structure again.</div>
<div class="">It does not look like a supercell, </div>
<div class="">because you did not change the lattice constant accordingly.</div>
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<div class="">Best,<br class="">
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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" class="">minkyupark@ulsan.ac.kr</a></div>
<div class="">+82-52-259-1473</div>
<div class="">==================================================</div>
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<blockquote type="cite" class="">
<div class="">On 4 Mar 2021, at 6:16 PM, Pooja Vyas <<a href="mailto:poojavyas595@gmail.com" class="">poojavyas595@gmail.com</a>> wrote:</div>
<br class="Apple-interchange-newline">
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<div dir="ltr" class="">All details are in input files. How do I solve this problem?<br class="">
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<br class="">
<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" class="">sally.issa1@outlook.com</a>> wrote:<br class="">
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<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" class="">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 class="">What you use for k point? <br class="">
<div dir="ltr" class=""><br class="">
<blockquote type="cite" class="">On 4 Mar 2021, at 09:57, Pooja Vyas <<a href="mailto:poojavyas595@gmail.com" target="_blank" class="">poojavyas595@gmail.com</a>> wrote:<br class="">
<br class="">
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<blockquote type="cite" class="">
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<div dir="ltr" class="">
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<div class="">Dear users,</div>
<div class="">I have an input script (<a href="http://scf1.in/" target="_blank" class="">scf1.in</a> attached below) of CaO with 2 atoms. It runs fine for scf calculation.</div>
<div class="">I want to compute the energy of CaO with 64 atoms. So I opened <a href="http://scf1.in/" target="_blank" class="">
scf1.in</a> file in XCrysden so it displayed 27 atoms and then I followed the below steps:</div>
<div class="">1) Display->Unit of repetition -> translational asymmetric unit</div>
<div class="">2) Above step reduced 27 atoms to 4 Ca and 4 O atoms totalling 8.</div>
<div class="">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 class=""><br class="">
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<div class="">I took these atomic positions and made the file <a href="http://scf2.in/" target="_blank" class="">
scf2.in</a> attached below. But on running that script for scf calculation, it shows me the following error:</div>
<div class=""><br class="">
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="">
task # 1<br class="">
from check_atoms : error # 1<br class="">
atoms # 1 and # 2 differ by lattice vector (-1, 1, 0) in crystal axis<br class="">
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
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<div class="">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 class="">
<div class=""><br class="">
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<div class=""><<a href="http://scf1.in/" target="_blank" class="">scf1.in</a>></div>
<div class=""><<a href="http://scf2.in/" target="_blank" class="">scf2.in</a>></div>
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/" rel="noreferrer" target="_blank" class="">www.max-centre.eu</a>)<br class="">
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