<div dir="ltr">So it doesn't add the pre-calculated core electron energy into the total energy in the end? </div><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, Jun 19, 2013 at 12:04 AM, xirainbow <span dir="ltr"><<a href="mailto:nkxirainbow@gmail.com" target="_blank">nkxirainbow@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Wu:<br>
             I think the scf total energy contains Madelung energy.<br>
             I do not think pseudopotential takes the core electron<br>
energy into account.<br>
<div><div class="h5"><br>
On Wed, Jun 19, 2013 at 2:20 AM, Yantao Wu <<a href="mailto:ywu@g.hmc.edu">ywu@g.hmc.edu</a>> wrote:<br>
> Dear QE,<br>
><br>
> In a scf calculation, I'm wondering whether the output total energy contains<br>
> the energy of the core electrons. Does the use of pseudopotential mean that<br>
> only the energy due to the valence electrons is included in total energy?<br>
> Also I assume that Madelung energy of the system is included in total<br>
> energy, right?<br>
><br>
> Thanks,<br>
> Yantao Wu<br>
><br>
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<span class="HOEnZb"><font color="#888888"><br>
<br>
<br>
--<br>
____________________________________<br>
Hui Wang<br>
School of physics, Fudan University, Shanghai, China<br>
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