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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Dear Jie Huang<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">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.<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="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Jie Huang <jackhuang.wz@gmail.com><br>
<b>Date: </b>Monday, 6 November 2023 at 10:06<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:19468] CP2K v2023.2 - Spin-Orbit Coupling Calculation<o:p></o:p></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<o:p></o:p></span></p>
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