<div dir="ltr">Good afternoon,<br>thanks for the information! In the meantime, I’d like to take the opportunity to ask if you also have any advice regarding my second question. <br>Best regards,<br>Lorenzo Lagasco</div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">Il giorno sab 4 apr 2026 alle ore 11:18 Frederick Stein <<a href="mailto:f.stein@hzdr.de">f.stein@hzdr.de</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear Lorenzo,</div><div>It is highly recommended to perform hybrid calculations using the ADMM approach (<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/AUXILIARY_DENSITY_MATRIX_METHOD.html" target="_blank">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/AUXILIARY_DENSITY_MATRIX_METHOD.html</a> and <a href="https://manual.cp2k.org/trunk/methods/dft/hartree-fock/admm.html" target="_blank">https://manual.cp2k.org/trunk/methods/dft/hartree-fock/admm.html</a>). You will need to choose suitable fitting basis sets (BASIS AUX_FIT <basis set name>) in the respective kind sections usually from BASIS_ADMM or BASIS_ADMM_UZH. This should accelerate your calculations significantly.</div><div>Regards,</div><div>Frederick</div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Lorenzo Lagasco schrieb am Freitag, 3. April 2026 um 06:19:22 UTC+2:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><p>Hello everyone,<br>I'm a new cp2k user and I have a couple of questions, not strictly related to each other:</p> <ol> <li> I have written an input file for a band structure calculation of a system consisting of delafossite CuAlO₂ with an organic dye (coumarin 343) anchored on its surface, using the HSE06 level of theory. However, the calculation appears to be unusually slow (using 4 nodes with 52 processors each, after about 2 hours it has not even completed the first SCF step). I would like to ask whether it would be possible to get feedback on how to optimize the input file, or if there might be some incorrectly set parameters. I have attached both the input file and the xyz file of the system geometry. </li> <li> At the same time, I am working on NVT CP2K dynamics at the PBE+D3 level of theory for aluminosilicate nanosheets in water of different sizes (the simulation box ranges from about 719 to 900 atoms). Currently, the simulations proceed at a speed of about 25 seconds per MD step (using 1 node with 52 processors for each simulation). Since I need a trajectory of 60 ps with a timestep of 0.5 fs, I would like to ask whether it is possible to improve the computational performance. I am also attaching the input file in this case md-GPW.inp<br><br>Thanks for the help!</li></ol></blockquote></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/7634d177-82ae-445f-aa43-9068ad1d9392n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/7634d177-82ae-445f-aa43-9068ad1d9392n%40googlegroups.com</a>.<br> </blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/CAKRVyRvL_UGBKThhW9_Z_-mOxoGL4k36M5obkbiOh%3D81-i6Y7A%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAKRVyRvL_UGBKThhW9_Z_-mOxoGL4k36M5obkbiOh%3D81-i6Y7A%40mail.gmail.com</a>.<br />