Dear Matthias,<div><br /></div><div>Thank you so much for the reply. But I still have some confusion as CP2K uses a combination of gaussian waves and plane waves in the basis set for calculation. </div><div>So, The output binary WFN file does not contain the full wave function or it does?</div><div><br />Best,</div><div>Sumanti</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, June 14, 2024 at 12:38:14 PM UTC+2 Krack Matthias wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">





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<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt">Hi Sumanti<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">CP2K’s binary wfn file contains only the coefficients of the Gaussian basis.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Best<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Matthias<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
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<b><span style="color:black">From: </span></b><span style="color:black"><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 Sumanti Patra <<a href data-email-masked rel="nofollow">suman...@gmail.com</a>><br>
<b>Date: </b>Friday, 14 June 2024 at 12:24<br>
<b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:20323] Binary WFN file format<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Dear all,<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I would like to know if the binary WFN file written by CP2K as output contains the coefficients for both gaussian basis and the plane wave basis?<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">If anyone has any insight, please share it. That would be really helpful.<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Thanks,<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Best regards,<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Sumanti<u></u><u></u></p>
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</div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div><p class="MsoNormal" style="margin-left:36.0pt">-- <br>
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