<div dir="ltr"><div dir="ltr"><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><div><br></div><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><div><br>Â %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>Â Â Â task # Â Â Â Â 1<br>Â Â Â from check_atoms : error # Â Â Â Â 1<br>Â Â Â atoms # Â 1 and # Â 2 differ by lattice vector (-1, 1, 0) in crystal axis<br>Â %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</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 class="gmail-adL"><br><br></div></div></div></div>