Dear users I am not professional in QE. So sorry if my question is easy. I have used 3*3*3 supercell of iron for relaxation, one with 229 space group symmetry (bcc in QE), and one without symmetry (triclinic system). Final energies are much different with the same other input. Which one is correct (I think both may be correct). But which one I should follow for further studies such as adsorption.
With the Best Regards Reza Behjatmanesh-Ardakani ?? ?? Department of Chemistry, School of Science, Payame Noor University (PNU), Ardakan, Yazd, Iran. E-mails: 1- reza_b_m_a at yahoo.com (preferred), 2- behjatmanesh at pnu.ac.ir, 3- reza.b.m.a at gmail.com. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131207/36b0b761/attachment.html
