<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: style=" font-size:="" 12pt;="" color:="" #000000"=""><div><div><br data-mce-bogus="1"></div><div>Dear Paolo,</div><div><br></div><div> If I could continue further with the discussion. </div><div><br></div><div>> > What is the consequence if some symmetry operators are missed?</div><div><br data-mce-bogus="1"></div><div>> more k-points used</div><div><br></div><div>If some of the symmetry operators are missed, may be the shape and the size of the Brillouin Zone can change. Can that have an effect on the scf energy calculation?</div><div><br></div><div>Thank you,</div><div>Regards,</div><div>Krishnendu</div><div><br></div><div><br></div><div>On 11/02/2023 00:17, Shimin Zhang via users wrote:</div><div><br></div><div>> My question is what could be the factor to cause this arbitrary symmetry </div><div>> identification?</div><div><br></div><div>small numerical differences between the true symmetric coordinates and </div><div>axis and the almost symmetrical ones you have</div><div><br></div><div>> What is the difference between these two versions of QE in the sense of </div><div>> identifying the symmetry?</div><div><br></div><div>nothing important, but it is hard to say more: much may have happened in </div><div>the almost 4 years since v.6.4 was released</div><div><br></div><div>> What is the consequence if some symmetry operators are missed?</div><div><br></div><div>more k-points used</div><div><br></div><div>> Can I input the symmetry myself?</div><div><br></div><div>yes, with space groups and Wyckoff positions, but for a supercell it may </div><div>be annoying</div><div><br></div><div>Paolo</div><div><br></div><div>> Best,</div><div>> Shimin Zhang</div><div>> PhD student in University of California, Santa Cruz</div><div>></div></div><div><br></div><div><br></div><div data-marker="__SIG_PRE__"></div></div>
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