<div dir="auto">Inspite of multiplying the lattice constant by 2, I get the same error.</div><br><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">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">
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Dear Pooja,
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<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>
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<div>Best,<br>
<div>
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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">minkyupark@ulsan.ac.kr</a></div>
<div>+82-52-259-1473</div>
<div>==================================================</div>
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<div>On 4 Mar 2021, at 6:16 PM, Pooja Vyas <<a href="mailto:poojavyas595@gmail.com" target="_blank" rel="noreferrer">poojavyas595@gmail.com</a>> wrote:</div>
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<div dir="ltr">All details are in input files. How do I solve this problem?<br>
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<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">sally.issa1@outlook.com</a>> wrote:<br>
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<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">poojavyas595@gmail.com</a>> wrote:<br>
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<div>Dear users,</div>
<div>I have an input script (<a href="http://scf1.in/" target="_blank" rel="noreferrer">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">
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">
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>
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<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>
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<div><<a href="http://scf1.in/" target="_blank" rel="noreferrer">scf1.in</a>></div>
<div><<a href="http://scf2.in/" target="_blank" rel="noreferrer">scf2.in</a>></div>
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