<div dir="ltr"><div>Column 1 = coordinate along the chosen direction (0 to one lattice vector, a.u.)</div>
<div>Column 2 = planar average (as defined in the header of average.f90)<br></div><div>Column 3 = macroscopic average (as above)<br></div><div>Units: the same of the quantity whose average is computed (likely, Ry a.u.)<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, May 13, 2019 at 1:24 AM Lance Kavalsky <<a href="mailto:lance.kavalsky@mail.utoronto.ca">lance.kavalsky@mail.utoronto.ca</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<p style="margin-top:0px;margin-bottom:0px">Hi Paolo,</p>
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<p style="margin-top:0px;margin-bottom:0px">Thank you for your response. Just a follow-up question. What is the format of the average.x output file? I'm having difficulty determining what each column represents.</p>
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<p style="margin-top:0px;margin-bottom:0px">Thanks,</p>
<p style="margin-top:0px;margin-bottom:0px">Lance Kavalsky</p>
<p style="margin-top:0px;margin-bottom:0px">University of Toronto</p>
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<div id="gmail-m_-4703983263118846471divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br>
<b>Sent:</b> Saturday, April 27, 2019 4:43:08 PM<br>
<b>To:</b> Quantum Espresso users Forum<br>
<b>Subject:</b> Re: [QE-users] Average.x Input in WorkFct_example</font>
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<div dir="ltr">On Sat, Apr 27, 2019 at 10:23 PM Lance Kavalsky <<a href="mailto:lance.kavalsky@mail.utoronto.ca" id="gmail-m_-4703983263118846471LPlnk384609" class="gmail-m_-4703983263118846471OWAAutoLink" target="_blank">lance.kavalsky@mail.utoronto.ca</a>> wrote:</div>
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<div dir="ltr">Firstly, 1440 points are used for the interpolation, how is this number determined?</div>
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<div>a value that produces a sufficiently smooth curve. 1440 (ten times the original 144-point grid) is likely an overkill.<br>
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<div dir="ltr">And secondly, the window is selected to be 3.835. Does this window refer to the size of the vacuum region of the cell?</div>
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<div>no, to the fcc lattice parameter a=3.835 a.u.=a'/sqrt(2), where a'=5.4235 is the lattice parameter for the simple tetragonal supercell</div>
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<div>Paolo<br>
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<p style="margin-top:0px;margin-bottom:0px">Thanks,</p>
<p style="margin-top:0px;margin-bottom:0px">Lance Kavalsky</p>
<p style="margin-top:0px;margin-bottom:0px">University of Toronto</p>
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<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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Quantum Espresso is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><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 +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>