<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:8pt"><div class="MsoNormal"><span lang="EN">Dear Users<o:p></o:p></span></div><div class="MsoNormal"><span lang="EN">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.<i><span style="color:red"> <b>Users who are tired from this
subject can ignore this e-mail. <o:p></o:p></b></span></i></span></div><div class="MsoNormal" style="color: rgb(255, 0, 0); font-size: 11px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: italic; font-weight: bold;"><span lang="EN"><i><span style="color:red"><b><br></b></span></i></span></div><div class="MsoNormal"><span lang="EN">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.<o:p></o:p></span></div><div class="MsoNormal" style="color: rgb(0, 0, 0); font-size: 11px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><span lang="EN"><br></span></div><div class="MsoNormal"><span lang="EN">Please, see the files, and help me for following questions</span></div><div class="MsoNormal" style="color: rgb(0, 0, 0); font-size: 11px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><span lang="EN">:<o:p></o:p></span></div><div class="MsoNormal"><span lang="EN">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?<o:p></o:p></span></div><div class="MsoNormal" style="color: rgb(0, 0, 0); font-size: 11px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><span lang="EN"><br></span></div><div class="MsoNormal"><span lang="EN">2- I used conventional cell instead of primitive one to produce supercell.
Is it wrong for Quantum-Espresso?<o:p></o:p></span></div><div class="MsoNormal" style="color: rgb(0, 0, 0); font-size: 11px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><span lang="EN"><br></span></div><div><span>
</span></div><div class="MsoNormal"><span lang="EN">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.<o:p></o:p></span></div><div class="MsoNormal" style="color: rgb(0, 0, 0); font-size: 11px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><span lang="EN"><br></span></div><div class="MsoNormal" style="color: rgb(0, 0, 0); font-size: 11px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><span lang="EN"><br></span></div><div class="MsoNormal" style="color: rgb(0, 0, 0); font-size: 11px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><span lang="EN"><br></span></div><div></div><div> </div><div>With the Best Regards
<br>
<br> Reza Behjatmanesh-Ardakani
<br> Associate Professor of Physical Chemistry
<br> Address:
<br> Department of Chemistry,
<br> School of Science,
<br> Payame Noor University (PNU),
<br> Ardakan,
<br> Yazd,
<br> Iran.
<br> E-mails:
<br> 1- reza_b_m_a@yahoo.com (preferred),
<br> 2- behjatmanesh@pnu.ac.ir,
<br> 3- reza.b.m.a@gmail.com.</div></div></body></html>