<div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">Hi Cyrille,<br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">thank you very much. That's what I'm looking for.<br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">Best,<br></div>Ryky</div><div class="gmail_extra"><br clear="all"><div><div class="m_-4668019769236856719gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><font color="#666666"><br></font></div><div dir="ltr"><span><font color="#666666"><br></font></span></div><div dir="ltr"><font color="#666666"><br></font></div><div dir="ltr"><font color="#666666" size="1">------------------------------<wbr>--------------</font></div><div dir="ltr"><font color="#666666" size="1">Ryky Nelson<br>Institut für Anorganische Chemie<br>RWTH Aachen University</font><br></div></div></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Fri, Mar 3, 2017 at 9:34 AM, BARRETEAU Cyrille <span dir="ltr"><<a href="mailto:cyrille.barreteau@cea.fr" target="_blank">cyrille.barreteau@cea.fr</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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Hi Ryky<br>
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In electrons.f90 you will find that the one-electron that is plotted is not the eband but (eband+deband)<br>
<div> WRITE( stdout, 9060 ) &<br>
( eband + deband ), ehart, ( etxc - etxcc ), ewld<br>
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If you want to extract the eband alone you should modify the code to print eband.<br>
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Cyrille<br>
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<div style="font-family:Tahoma;font-size:13px"><b>Cyrille Barreteau</b><br>
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<div style="font-family:Tahoma;font-size:13px"><font size="2"><font face="Times New Roman">CEA Saclay<span style="background-color:white"></span></font><font face="Times New Roman">,
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<div id="m_-4668019769236856719m_-2240214842414757298divRpF457966" style="direction:ltr"><font color="#000000" size="2" face="Tahoma"><b>De :</b> <a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a> [<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a>] de la part de Ryky Nelson [<a href="mailto:nelson.ryky@gmail.com" target="_blank">nelson.ryky@gmail.com</a>]<br>
<b>Envoyé :</b> vendredi 3 mars 2017 09:23<br>
<b>À :</b> PWSCF Forum<br>
<b>Objet :</b> Re: [Pw_forum] Band Energy?<br>
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Hi Lorenzo,<br>
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thanks for the response. However, it doesn't seem the quantity I'm looking for. By any chance do you know where I can find a detailed description of these terms (one-electron, hartree, xc, etc.), perhaps in some documentation? Thanks again!<br>
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Best,<br>
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Ryky<br>
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<div dir="ltr"><font color="#666666" size="1">Ryky Nelson<br>
Institut für Anorganische Chemie<br>
RWTH Aachen University</font><br>
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<div class="gmail_quote">On Thu, Mar 2, 2017 at 12:26 PM, Lorenzo Paulatto <span dir="ltr">
<<a href="mailto:lorenzo.paulatto@impmc.upmc.fr" target="_blank">lorenzo.paulatto@impmc.upmc.f<wbr>r</a>></span> wrote:<br>
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<span>On Thursday, March 2, 2017 10:36:22 AM CET Ryky Nelson wrote:<br>
> could anyone tell me if QE writes out band energy, i.e. the sum of<br>
> kohn-sham eigenvalues up to the fermi level, somewhere in one of its output<br>
> files? I was trying to find it in stdout but it's not there. Or is there a<br>
> way, perhaps by setting up a flag, to to tell pw.x to print this value?<br>
> Thanks in advance!<br>
<br>
</span>I think the "one-electron energy" term, printed on output, is what you're<br>
looking for. You cna have it printed at each iteration, setting iprint=1<br>
<br>
hth<br>
<span class="m_-4668019769236856719m_-2240214842414757298HOEnZb"><font color="#888888"><br>
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--<br>
Dr. Lorenzo Paulatto<br>
IdR @ IMPMC -- CNRS & Université Paris 6<br>
phone: <a href="tel:%2B33%20%280%291%20442%2079822" value="+33144279822" target="_blank">
+33 (0)1 442 79822</a> / skype: paulatz<br>
www: <a href="http://www-int.impmc.upmc.fr/~paulatto/" rel="noreferrer" target="_blank">http://www-int.impmc.upmc.fr/<wbr>~paulatto/</a><br>
mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05<br>
<br>
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