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<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US">Dear Léon<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">I am afraid that printing the initial density guess as a cube file requires a code change.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Best<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<b><span style="color:black">From: </span></b><span style="color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Léon Luntadila Lufungula <Leon.luntadilalufungula@uantwerpen.be><br>
<b>Date: </b>Tuesday, 28 January 2025 at 10:29<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>Re: [CP2K:21081] Re: Printing E_DENSITY_CUBE at each SCF step<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Dear Matthias,<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I have tried your suggestion and it seems to work, but I get the feeling that the electron density for MAX_SCF=1 is not a superposition of atomic densities but already a modified electron density after one SCF
cycle (visualizing it for the H2 molecule shows an asymmetric density). Is it possible to print the initial guess density for SCF_GUESS=ATOMIC? Setting MAX_SCF=0 doesn't print the electron density at all...<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Kind regards,<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Léon<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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