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<p>Just a quick follow up, the text seems to imply that A7 is used rather than A6. do you know where this is defined in the source code?<br>
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<div class="moz-cite-prefix">On 9/26/19 10:57 AM, Paolo Giannozzi wrote:<br>
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<div>If I remember correctly: Eq.A6 of J.Phys.: Condens. Matter 21, 395502 (2009)</div>
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<div>Paolo<br>
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<div dir="ltr" class="gmail_attr">On Thu, Sep 26, 2019 at 4:52 PM Ben Comer <<a href="mailto:bcomer3@gatech.edu" moz-do-not-send="true">bcomer3@gatech.edu</a>> wrote:<br>
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Hello,<br>
<br>
I'm trying to understand what exactly estimated SCF accuracy is. Does <br>
anyone know where I can find a formal definition of what it is and how <br>
it is being calculated? The structure of the output file implies that it <br>
is related to the Harris-Foulkes and the total energy, but it is clearly <br>
not the trivial difference between these two quantities.<br>
<br>
Thanks in advance,<br>
Ben Comer<br>
Georgia Tech<br>
<br>
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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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<pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)
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