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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>
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<blockquote type="cite">On 4 Mar 2021, at 09:57, Pooja Vyas <poojavyas595@gmail.com> wrote:<br>
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<div>Dear users,</div>
<div>I have an input script (<a href="http://scf1.in" target="_blank">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">
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>
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<div>I took these atomic positions and made the file <a href="http://scf2.in" target="_blank">
scf2.in</a> attached below. But on running that script for scf calculation, it shows me the following error:</div>
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<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 class="gmail-adL"><br>
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<div><scf1.in></div>
<div><scf2.in></div>
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