Dear <span style="font-size: 14.6667px;">Matthias:<br /></span><br />I appreciate your quick response and the clarification regarding the limitation. It helps me better understand the situation. <br /><br />Kind regards, <div><br />Jie<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, November 6, 2023 at 11:45:46 AM 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="EN-US" style="font-size:11.0pt">Dear Jie Huang<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">Note, that SOC is only available for the calculation of some (very few) properties during a post-SCF calculation. The preceding wavefunction optimization is not performed
 with SOC.<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="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;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 Jie Huang <<a href data-email-masked rel="nofollow">jackhu...@gmail.com</a>><br>
<b>Date: </b>Monday, 6 November 2023 at 10:06<br>
<b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:19468] CP2K v2023.2 - Spin-Orbit Coupling Calculation<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Dear developers,<br>
<br>
I'd like to express my gratitude for your ongoing efforts in developing and updating CP2K.<br>
<br>
I recently tried out the latest version, CP2K v2023.2, and noticed the addition of a new pseudopotential file 'GTH_SOC_POTENTIALS' in the `data` folder.<br>
<br>
I'd like to perform PDOS calculations with spin-orbit coupling (SOC). And I modified my input file by using 'POTENTIAL_FILE_NAME GTH_SOC_POTENTIALS' instead of 'POTENTIAL_FILE_NAME GTH_POTENTIALS'. The calculations were executed without errors. However, I am
 not sure this is the correct procedure to use this feature. Could you please provide some guidance?<br>
<br>
Your response would be greatly appreciated.<br>
<br>
Best regards, <br>
<br>
Jie Huang<u></u><u></u></span></p>
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