Dear Prof. Hutter,<div><br /></div><div>Thank you very much for your explanation!</div><div><br /></div><div>Kind regards,</div><div>Ziwei<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2025年1月10日星期五 UTC+1 16:02:40<Jürg Hutter> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div style="line-break:after-white-space">
Hi
<div><br>
</div>
<div>What you show there are matrix elements, not potentials. V_HARTREE_CUBE prints a cube file of the total electrostatic potential,</div>
<div>i.e. the potential of rho(electrons) + rho(core). For GAPW this is not available. If you want to program it yourself, see the corresponding</div>
<div>Routine for the density cube files.</div>
<div>Regards</div>
<div>JH<br>
<div><br>
<blockquote type="cite"></blockquote></div></div></div><div style="line-break:after-white-space"><div><div><blockquote type="cite">
<div>On 10 Jan 2025, at 14:03, <a href data-email-masked rel="nofollow">chaizi...@gmail.com</a> <<a href data-email-masked rel="nofollow">chaizi...@gmail.com</a>> wrote:</div>
<br>
</blockquote></div></div></div><div style="line-break:after-white-space"><div><div><blockquote type="cite"><div>Dear Prof. Hutter,
<div><br>
</div>
<div>I would like to ask if there are any ways to correctly print out the Hartree potential (contributed by ions and electrons) in the GAPW scheme, by modifing the codes?</div>
<div><br>
</div>
<div>Many thanks!</div>
<div><br>
</div>
<div>Kind regards,</div>
<div>Ziwei<br>
<br>
</div>
<div class="gmail_quote">
<div dir="auto" class="gmail_attr">在2025年1月10日星期五 UTC+1 10:54:23<Jürg Hutter> 写道：<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
Hi <br>
<br>
have a look at <br>
<br>
FORCE_EVAL / DFT / PRINT / V_HARTREE_CUBE <br>
<br>
GAPW output might not be available. <br>
<br>
regards <br>
JH <br>
<br>
________________________________________ <br>
From: <a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of
<a rel="nofollow">chaizi...@gmail.com</a> <<a rel="nofollow">chaizi...@gmail.com</a>>
<br>
Sent: Thursday, January 9, 2025 10:52 PM <br>
To: cp2k <br>
Subject: [CP2K:21025] Total electrostatic potential of nuclei and electrons <br>
<br>
Hello CP2K developers and users, <br>
<br>
I would like to inquire about the possibility of representing the total electrostatic potential of nuclei and electrons on a grid (for output as a cube file), in both the GAPW and GPW cases. Specifically, is there a convenient way to collocate the contribution
of the nuclear potential, as represented in the core Hamiltonian, onto the grid?
<br>
<br>
Thank you in advance for your assistance. <br>
<br>
Kind regards, <br>
Ziwei <br>
<br>
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