Dear Users Thank you for answering my previous questions. This question is a continuation of my previous question, now with clear inputs and outputs of the calculations.Users who are tired from this subject can ignore this e-mail.
I have attached 2 inputs and their outputs of PW.x program. Both of these inputs belong to the 3*3*3 supercell of Fe pure metal (I have prepared the graphical structure with the common windows based programs. Then I used "cif" file and copy the 5 digit coordinations to the QE inputs).? To prepare these inputs I started with conventional cell (and not primitive ones). Then I built supercell from it. For the first input, I take the symmetry of "p1" and didn't change it, but for the second one I searched for the highest symmetry that the supercell has. I found that it has 229 (Im-3m) space group which is BCC. Then I rebuilt it according to this symmetry. 54 atoms reduced to only 4. However, the size of the cell remained unchanged. Please, see the files, and help me for following questions : 1- QE contrary to some other codes needs total of atoms in the cell (If I am right). So, it doesn't produce other positions by 96 symmetry operators of 229 space group. Can I conclud that the results of "fe_229_relax.out" is not for 3*3*3 supercell, and it may be wrong? 2- I used conventional cell instead of primitive one to produce supercell. Is it wrong for Quantum-Espresso? 3- Which one should I consider for research: "final energy" or "per particel energy", which the second is final energy divide to number of particles. ? With the Best Regards Reza Behjatmanesh-Ardakani Associate Professor of Physical Chemistry Address: 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/20131214/5e5feadd/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: fe3_229_relax.in Type: application/octet-stream Size: 2037 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20131214/5e5feadd/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: fe3_229_relax.out Type: application/octet-stream Size: 50602 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20131214/5e5feadd/attachment-0001.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: fe3_p1_relax.in Type: application/octet-stream Size: 5102 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20131214/5e5feadd/attachment-0002.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: fe3_p1_relax.out Type: application/octet-stream Size: 36391 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20131214/5e5feadd/attachment-0003.obj
