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 href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of <a href data-email-masked rel="nofollow">chaizi...@gmail.com</a> <<a href data-email-masked 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>
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<br></blockquote></div>

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