<div dir="ltr"><p class="MsoNormal" style="font-size:12.8px"><span lang="EN-US">Dear Professor Gianozzi,</span></p><p class="MsoNormal" style="font-size:12.8px"><span lang="EN-US"><br></span></p><p class="MsoNormal" style="font-size:12.8px"><span lang="EN-US">Thank you very much for explanations.</span></p><p class="MsoNormal" style="font-size:12.8px"><span lang="EN-US">Let me ask you another question, as I have the problem with calculation of the band structure for rhombohedral hematite: I received the results of scf- and plotrho- calculations, but the calculation of plotband gives the error “Error in routine card_kpoints(2): two occurrences”. </span><span style="font-size:12.8px">I use the script for scf calculation with the k-point “automatic”, and for the band structure calculation, I apply the k-path from points of high-symmetry for R-3C space group (the script is in attached file).</span></p><p class="MsoNormal" style="font-size:12.8px"><span lang="EN-US">What means this error and how can I </span><span style="font-size:12.8px">eliminate it?</span></p><p class="MsoNormal" style="font-size:12.8px"><span style="font-size:12.8px"><br></span></p><p class="MsoNormal" style="font-size:12.8px"><span style="font-size:12.8px">Best regards,</span></p><p class="MsoNormal" style="font-size:12.8px"><span style="font-size:12.8px">Valentyna Shvets</span></p><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Mar 23, 2016 at 2:25 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Well, no, it actually contains the 5 last elements only, celldm(2)-celldm(6). Their meaning is documented in the PW/Doc/INPUT_PW.* files.<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Mar 23, 2016 at 2:22 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>The tag "qecell" in the current xml input (you are referring to this, aren't you?) contains what is called "celldm" in the text input. Before investing time in deciphering the current xml format, however, please note that it is going to be replaced soon by a new and much improved xml format. <br><br></div>Paolo</div><div class="gmail_extra"><br><div class="gmail_quote"><div><div>On Mon, Mar 21, 2016 at 7:57 PM, Valentina Shvets <span dir="ltr"><<a href="mailto:valentinashvets58@gmail.com" target="_blank">valentinashvets58@gmail.com</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div><div dir="ltr"><p class="MsoNormal"><span lang="EN-US">Dear Colleagues,</span></p><p class="MsoNormal"><span lang="EN-US"><br></span></p>
<p class="MsoNormal"><span lang="EN-US">Let me ask you about the tag “qecell”. This tag is used in .xml files which participate in calculations of band structure and plotrho. The descriptor container “qecell”…. “/qecell” contains the vector row consisting of 5 elements. These elements are different for different compounds: for AlAs they are (1.414213576 6.00000 0.0 0.0 0.0 ); for Si they are (0.0 0.0 0.0 0.0 0.0 ). What do you know about these elements? I need to build these vector-rows for calculations of the band structure of iron oxides (wustite, hematite, magnetite) using QE and I’m wondering what values should I pass in.</span></p><p class="MsoNormal"><span lang="EN-US"><br></span></p>
<p class="MsoNormal"><span lang="EN-US">Thank you in advance.</span></p>
<span style="font-size:11pt;line-height:115%;font-family:Calibri,sans-serif" lang="EN-US">PhD Valentyna Shvets</span><br></div>
<br></div></div>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><span><font color="#888888"><br></font></span></blockquote></div><span><font color="#888888"><br><br clear="all"><span class="HOEnZb"><font color="#888888"><br>-- <br><div><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a><br><br></div></div></div></div></div>
</font></span></font></span></div><span class="HOEnZb"><font color="#888888">
</font></span></blockquote></div><span class="HOEnZb"><font color="#888888"><br><br clear="all"><br>-- <br><div><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a><br><br></div></div></div></div></div>
</font></span></div>
<br>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br></div></div>