Dear M. Vogt,<div>Thank you very much for your answer. But I wonder why isn't the matrix block-triangular as we should observe the same interactions between two same states ?</div><div>Also do you have an idea about the issues I observed while doing SOC calculation using the wB97XD functional posted above? </div><div>I have not found any solution yet. </div><div>Thank you very much,</div><div>Have a good day,</div><div>Best regards.<br /><div><div><br /></div></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Le mercredi 3 juillet 2024 à 13:45:54 UTC+2, Jan-Robert Vogt a écrit :<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>Dear <span>Raphaël,</span></div><div><span><br></span></div><div><span>as default, the SOC-Matrix is written in eV. The matrix is not completely block-triangular, but would not be far away from it.</span></div><div><span><br></span></div><div><span>The file contains the couplings between the different states, which were calculated. The first state is the ground state (numbered as 1), followed by the singlet states S (</span><span>numbered as</span><span> 2 to nstates+1) and the triplet states T-1 (</span><span>numbered as</span><span> nstates+2 to 2 x nstates +1), T0 (</span><span>numbered as</span><span> 2 x nstates+2 to 3 x nstates +1) and T+1 (</span><span>numbered as</span><span> 3 x nstates +2 to </span><span>4 x nstates +1</span><span>). Since a restricted closed shell reference is used, the same wave functions are used for T-1, T0 and T+1. </span></div><div><span>The coupling states are represented by the first two columns, which should be integers. Then the complex coupling element is shown, the first number is the real part, while the second number represents the imaginary part. At the real part of the diagonal are the excitation energies.<br></span></div><div><span><br></span></div><div><span>Best regards,</span></div><div><span>Jan-Robert Vogt<br></span></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Raphaël Rullan schrieb am Mittwoch, 3. Juli 2024 um 09:32:37 UTC+2:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear CP2K users,<div>I have another question concerning SOC calculations and especially about how to read the output. The file *.socme looks like a triangular matrix, is that normal ? Also, what is the unit used in this file ? </div><div>Thanks a lot for the answers,</div><div>Best regards,</div><div>Raphael Rullan<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Le mercredi 12 juin 2024 à 09:50:48 UTC+2, Raphaël Rullan a écrit :<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear CP2K users,<div><br></div><div>I am trying to do SOC calculations using the wB97XD functional and I am encountering how can I say ... strange behaviors . It is either crashing without apparent reasons in the out file or not giving any electronic transitions (see ....out). It also seems like it is dependent on the number of excited states I ask for.</div><div>First, It is important to note that those calculations work if I'm using the PBE0 functional. </div><div><br></div><div>I send you the input and output files. We tried to change the diagonalisation libraries from ELPA to SCALAPACK and also changed COSMA for SCALAPACK without much change. </div><div><br></div><div>I have no idea what could be the problem.</div><div>Could you help me please,</div><div>Thanks a lot</div><div>Raphael Rullan</div><div><br></div></blockquote></div></blockquote></div></blockquote></div>
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